Wall clock time and date at job start Mon Jan 13 2020 22:31:08 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21920 * 1 3 3 O 1.21921 * 120.00213 * 2 1 4 4 C 1.50700 * 120.00146 * 179.97438 * 2 1 3 5 5 C 1.50703 * 109.23826 * 0.02562 * 4 2 1 6 6 O 1.21284 * 120.00107 * 245.32013 * 5 4 2 7 7 N 1.34780 * 119.99954 * 65.32269 * 5 4 2 8 8 C 1.46887 * 120.47412 * 173.45721 * 7 5 4 9 9 C 1.53326 * 108.76125 * 124.54106 * 8 7 5 10 10 C 1.52751 * 109.10181 * 52.54073 * 9 8 7 11 11 C 1.53417 * 113.48157 * 73.23384 * 10 9 8 12 12 C 1.53844 * 86.97010 * 89.37656 * 11 10 9 13 13 C 1.53006 * 113.60424 * 139.72610 * 12 11 10 14 Xx 1.56993 * 109.47086 * 175.00007 * 13 12 11 15 14 O 1.42003 * 120.00164 * 359.97438 * 14 13 12 16 15 O 1.42003 * 120.00155 * 180.02562 * 14 13 12 17 16 C 1.53395 * 113.52742 * 171.07327 * 10 9 8 18 17 C 1.52764 * 113.00403 * 302.21644 * 10 9 8 19 18 C 1.46883 * 120.47506 * 353.48496 * 7 5 4 20 19 C 1.52592 * 109.20824 * 119.42547 * 4 2 1 21 20 C 1.53041 * 109.98576 * 190.26491 * 20 4 2 22 21 S 1.81669 * 109.00122 * 296.35632 * 21 20 4 23 22 O 1.42100 * 108.65938 * 299.96686 * 22 21 20 24 23 O 1.42098 * 108.74665 * 168.65999 * 22 21 20 25 24 C 1.81670 * 101.30724 * 54.29652 * 22 21 20 26 25 C 1.52589 * 109.24760 * 240.56326 * 4 2 1 27 26 H 1.08995 * 109.58921 * 4.76021 * 8 7 5 28 27 H 1.08999 * 109.70922 * 244.39799 * 8 7 5 29 28 H 1.09001 * 109.53441 * 292.64822 * 9 8 7 30 29 H 1.08999 * 109.59132 * 172.46449 * 9 8 7 31 30 H 1.08995 * 113.62958 * 334.85784 * 11 10 9 32 31 H 1.08999 * 113.71011 * 203.90802 * 11 10 9 33 32 H 1.09001 * 113.60351 * 270.50619 * 12 11 10 34 33 H 1.08996 * 109.47194 * 54.99721 * 13 12 11 35 34 H 1.09003 * 109.46657 * 294.99863 * 13 12 11 36 35 H 0.96696 * 114.00315 * 0.02562 * 15 14 13 37 36 H 0.96698 * 113.99891 * 180.02562 * 16 14 13 38 37 H 1.09005 * 113.63472 * 156.14568 * 17 10 9 39 38 H 1.09004 * 113.63342 * 25.19126 * 17 10 9 40 39 H 1.08996 * 109.53163 * 177.66641 * 18 10 9 41 40 H 1.08997 * 109.52992 * 297.88836 * 18 10 9 42 41 H 1.09003 * 109.58658 * 355.23795 * 19 7 5 43 42 H 1.08995 * 109.59131 * 115.52408 * 19 7 5 44 43 H 1.09001 * 109.38341 * 310.42581 * 20 4 2 45 44 H 1.09000 * 109.37960 * 70.11227 * 20 4 2 46 45 H 1.08999 * 109.55030 * 176.49676 * 21 20 4 47 46 H 1.09009 * 109.54572 * 56.21196 * 21 20 4 48 47 H 1.09006 * 109.54923 * 185.84836 * 25 22 21 49 48 H 1.08996 * 109.55281 * 65.56099 * 25 22 21 50 49 H 1.09002 * 109.37854 * 289.91039 * 26 4 2 51 50 H 1.08997 * 109.38644 * 49.59206 * 26 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9888 -2.4466 0.0005 6 8 0.9247 -3.1920 0.9550 7 7 0.1801 -2.6391 -1.0604 8 6 -0.6801 -3.8274 -1.1355 9 6 -2.1317 -3.3738 -1.3303 10 6 -2.2017 -2.4192 -2.5207 11 6 -2.0449 -3.1200 -3.8764 12 6 -3.5729 -3.2988 -3.8687 13 6 -4.2235 -3.0698 -5.2345 14 8 -6.3184 -3.8366 -3.9177 15 8 -6.5789 -3.2632 -6.2952 16 6 -3.6347 -2.0714 -2.9432 17 6 -1.2996 -1.1969 -2.3596 18 6 0.1468 -1.6639 -2.1584 19 6 2.8368 -1.3864 -1.2545 20 6 3.4099 -2.7976 -1.4044 21 16 4.5092 -3.1419 0.0003 22 8 5.5605 -2.1859 -0.0001 23 8 4.8284 -4.5266 0.0017 24 6 3.4104 -2.7971 1.4054 25 6 2.8374 -1.3861 1.2552 26 1 -0.5965 -4.3980 -0.2107 27 1 -0.3753 -4.4491 -1.9773 28 1 -2.4774 -2.8623 -0.4320 29 1 -2.7632 -4.2415 -1.5213 30 1 -1.4949 -4.0594 -3.8216 31 1 -1.6857 -2.4645 -4.6697 32 1 -3.9018 -4.2227 -3.3930 33 1 -3.7540 -3.7185 -5.9739 34 1 -4.0926 -2.0286 -5.5292 35 1 -5.6809 -3.8993 -3.1933 36 1 -7.5069 -3.4887 -6.1433 37 1 -3.7151 -1.1248 -3.4778 38 1 -4.3632 -2.1674 -2.1381 39 1 -1.3615 -0.5778 -3.2545 40 1 -1.6201 -0.6192 -1.4926 41 1 0.7750 -0.8093 -1.9072 42 1 0.5130 -2.1304 -3.0728 43 1 2.2298 -1.1477 -2.1277 44 1 3.6548 -0.6701 -1.1775 45 1 3.9743 -2.8651 -2.3344 46 1 2.5958 -3.5224 -1.4168 47 1 3.9753 -2.8644 2.3352 48 1 2.5964 -3.5219 1.4183 49 1 3.6553 -0.6698 1.1777 50 1 2.2308 -1.1471 2.1287 There are 71 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 71 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850812.mol2 51 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:31:08 Heat of formation + Delta-G solvation = -104.685459 kcal Electronic energy + Delta-G solvation = -38278.363530 eV Core-core repulsion = 33248.117651 eV Total energy + Delta-G solvation = -5030.245879 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.167 amu Computer time = 7.07 seconds Orbital eigenvalues (eV) -41.35814 -40.25826 -37.46513 -36.80026 -36.26020 -35.80599 -35.05260 -32.76907 -32.32192 -31.75830 -31.59386 -31.18308 -30.98395 -28.41698 -27.56178 -26.44120 -24.18888 -23.80381 -23.08339 -21.75320 -20.92729 -19.89334 -18.83383 -18.60120 -17.82675 -16.67805 -16.39575 -16.19406 -16.11215 -15.69936 -15.50311 -15.06001 -14.97695 -14.86023 -14.57451 -14.44082 -14.12200 -13.97582 -13.82911 -13.72277 -13.40523 -13.22578 -13.06013 -12.95518 -12.79150 -12.64600 -12.51728 -12.10556 -12.01879 -11.94456 -11.89230 -11.82954 -11.74045 -11.56913 -11.49466 -11.30530 -11.06049 -10.88665 -10.67704 -10.54488 -10.41644 -10.20153 -10.18346 -9.91965 -9.60551 -9.04619 -8.75103 -8.30610 -8.01774 -7.88293 -7.49978 -5.41399 -1.44415 0.28686 2.86821 3.00826 3.33721 3.47949 3.55534 3.78952 3.83334 3.97929 4.14643 4.18965 4.32732 4.41200 4.58256 4.75024 4.78048 4.87478 4.97493 5.01731 5.06989 5.13117 5.14268 5.19038 5.22834 5.28499 5.35783 5.46778 5.50036 5.54333 5.58485 5.63059 5.67672 5.72661 5.84489 5.89281 5.92875 6.01442 6.06796 6.19195 6.20358 6.24090 6.31281 6.52146 6.57739 6.71357 6.91000 7.40689 7.72261 7.73295 8.58104 10.06221 10.44988 Molecular weight = 375.17amu Principal moments of inertia in cm(-1) A = 0.016591 B = 0.002828 C = 0.002673 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1687.257985 B = 9899.699131 C =10473.025881 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.517 3.483 3 O -0.671 6.671 4 C -0.174 4.174 5 C 0.556 3.444 6 O -0.554 6.554 7 N -0.594 5.594 8 C 0.109 3.891 9 C -0.110 4.110 10 C -0.070 4.070 11 C -0.106 4.106 12 C -0.177 4.177 13 C 0.322 3.678 14 O -0.703 6.703 15 O -0.653 6.653 16 C -0.126 4.126 17 C -0.116 4.116 18 C 0.110 3.890 19 C -0.095 4.095 20 C -0.607 4.607 21 S 2.405 3.595 22 O -0.943 6.943 23 O -0.956 6.956 24 C -0.616 4.616 25 C -0.064 4.064 26 H 0.093 0.907 27 H 0.062 0.938 28 H 0.080 0.920 29 H 0.072 0.928 30 H 0.092 0.908 31 H 0.095 0.905 32 H 0.136 0.864 33 H 0.134 0.866 34 H 0.135 0.865 35 H 0.306 0.694 36 H 0.342 0.658 37 H 0.094 0.906 38 H 0.086 0.914 39 H 0.067 0.933 40 H 0.103 0.897 41 H 0.110 0.890 42 H 0.051 0.949 43 H 0.096 0.904 44 H 0.098 0.902 45 H 0.134 0.866 46 H 0.125 0.875 47 H 0.128 0.872 48 H 0.171 0.829 49 H 0.090 0.910 50 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.624 -7.632 -8.563 11.487 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.584 6.584 2 C 0.349 3.651 3 O -0.585 6.585 4 C -0.180 4.180 5 C 0.347 3.653 6 O -0.434 6.434 7 N -0.326 5.326 8 C -0.014 4.014 9 C -0.149 4.149 10 C -0.070 4.070 11 C -0.143 4.143 12 C -0.195 4.195 13 C 0.276 3.724 14 O -0.526 6.526 15 O -0.485 6.485 16 C -0.163 4.163 17 C -0.154 4.154 18 C -0.013 4.013 19 C -0.133 4.133 20 C -0.736 4.736 21 S 2.589 3.411 22 O -0.940 6.940 23 O -0.953 6.953 24 C -0.747 4.747 25 C -0.103 4.103 26 H 0.111 0.889 27 H 0.080 0.920 28 H 0.099 0.901 29 H 0.091 0.909 30 H 0.110 0.890 31 H 0.114 0.886 32 H 0.154 0.846 33 H 0.152 0.848 34 H 0.153 0.847 35 H 0.138 0.862 36 H 0.177 0.823 37 H 0.113 0.887 38 H 0.105 0.895 39 H 0.085 0.915 40 H 0.121 0.879 41 H 0.128 0.872 42 H 0.069 0.931 43 H 0.114 0.886 44 H 0.117 0.883 45 H 0.152 0.848 46 H 0.143 0.857 47 H 0.146 0.854 48 H 0.188 0.812 49 H 0.108 0.892 50 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 1.479 -7.723 -8.764 11.775 hybrid contribution -1.449 -0.431 0.408 1.566 sum 0.030 -8.153 -8.357 11.675 Atomic orbital electron populations 1.90692 1.16584 1.89469 1.61663 1.17454 0.86150 0.84304 0.77216 1.90725 1.73797 1.32316 1.61657 1.22539 0.97351 1.02100 0.95966 1.20314 0.80460 0.83799 0.80767 1.90375 1.70487 1.48921 1.33665 1.47698 1.41040 1.22733 1.21085 1.21525 0.89325 0.87793 1.02735 1.21704 0.96879 0.98363 0.97906 1.21503 0.95569 0.96772 0.93142 1.23355 0.88710 1.02877 0.99384 1.24190 0.95564 1.04272 0.95456 1.32088 0.39036 1.02543 0.98760 1.94051 1.34010 1.93208 1.31370 1.93338 1.26828 1.92988 1.35364 1.23272 0.97727 0.95969 0.99307 1.21865 0.94105 0.95500 1.03921 1.21998 0.98228 0.93117 0.87916 1.21436 1.00863 0.92262 0.98710 1.30290 1.16151 1.07098 1.20056 1.08250 0.77884 0.74975 0.79994 1.93558 1.51343 1.63101 1.86010 1.93541 1.83187 1.32253 1.86357 1.30656 1.17025 1.09450 1.17534 1.20772 0.99439 0.91962 0.98080 0.88885 0.92010 0.90120 0.90901 0.88958 0.88637 0.84607 0.84818 0.84698 0.86244 0.82280 0.88736 0.89497 0.91479 0.87857 0.87206 0.93096 0.88634 0.88327 0.84823 0.85692 0.85414 0.81201 0.89184 0.89601 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.67 -18.35 13.62 -20.23 -0.28 -18.63 16 2 C 0.52 13.40 4.99 36.01 0.18 13.58 16 3 O -0.67 -19.80 17.76 -20.23 -0.36 -20.16 16 4 C -0.17 -3.52 0.42 -157.23 -0.07 -3.59 16 5 C 0.56 10.56 3.86 -10.98 -0.04 10.52 16 6 O -0.55 -11.19 12.57 5.55 0.07 -11.12 16 7 N -0.59 -9.14 2.62 -172.68 -0.45 -9.59 16 8 C 0.11 1.29 6.29 -3.66 -0.02 1.27 16 9 C -0.11 -1.11 5.20 -26.69 -0.14 -1.25 16 10 C -0.07 -0.59 0.75 -154.34 -0.12 -0.71 16 11 C -0.11 -0.47 6.42 -26.08 -0.17 -0.63 16 12 C -0.18 -0.82 2.50 -89.74 -0.22 -1.04 16 13 C 0.32 1.47 9.53 37.16 0.35 1.83 16 14 O -0.70 -11.84 17.75 -57.73 -1.02 -12.87 16 15 O -0.65 -10.83 17.78 -57.73 -1.03 -11.86 16 16 C -0.13 -0.89 6.63 -26.09 -0.17 -1.06 16 17 C -0.12 -1.44 5.07 -26.69 -0.14 -1.58 16 18 C 0.11 1.55 3.69 -3.67 -0.01 1.53 16 19 C -0.09 -1.57 4.10 -26.92 -0.11 -1.68 16 20 C -0.61 -8.18 6.07 37.18 0.23 -7.96 16 21 S 2.41 37.37 5.31 -107.50 -0.57 36.80 16 22 O -0.94 -17.06 17.94 -57.82 -1.04 -18.09 16 23 O -0.96 -16.76 18.11 -57.82 -1.05 -17.81 16 24 C -0.62 -9.92 5.98 37.17 0.22 -9.70 16 25 C -0.06 -1.23 4.26 -26.92 -0.11 -1.34 16 26 H 0.09 1.24 6.98 -51.93 -0.36 0.88 16 27 H 0.06 0.55 7.42 -51.93 -0.39 0.17 16 28 H 0.08 1.04 8.14 -51.93 -0.42 0.62 16 29 H 0.07 0.54 7.31 -51.93 -0.38 0.16 16 30 H 0.09 0.35 7.32 -51.93 -0.38 -0.03 16 31 H 0.10 0.26 8.04 -51.93 -0.42 -0.16 16 32 H 0.14 0.67 6.35 -51.93 -0.33 0.34 16 33 H 0.13 0.15 8.14 -51.93 -0.42 -0.27 16 34 H 0.14 0.27 7.84 -51.93 -0.41 -0.14 16 35 H 0.31 3.89 6.29 45.56 0.29 4.18 16 36 H 0.34 5.34 9.20 45.56 0.42 5.76 16 37 H 0.09 0.60 7.85 -51.93 -0.41 0.19 16 38 H 0.09 0.73 8.09 -51.93 -0.42 0.31 16 39 H 0.07 0.68 8.12 -51.93 -0.42 0.26 16 40 H 0.10 1.79 6.60 -51.93 -0.34 1.45 16 41 H 0.11 1.96 2.92 -51.93 -0.15 1.81 16 42 H 0.05 0.54 8.05 -51.93 -0.42 0.12 16 43 H 0.10 1.45 4.82 -51.93 -0.25 1.20 16 44 H 0.10 1.68 8.01 -51.93 -0.42 1.27 16 45 H 0.13 1.37 8.14 -51.93 -0.42 0.95 16 46 H 0.12 1.58 6.67 -51.92 -0.35 1.24 16 47 H 0.13 1.74 8.14 -51.92 -0.42 1.31 16 48 H 0.17 2.87 4.80 -52.37 -0.25 2.62 16 49 H 0.09 1.71 8.01 -51.93 -0.42 1.29 16 50 H 0.09 1.76 8.09 -51.93 -0.42 1.34 16 LS Contribution 380.58 15.07 5.74 5.74 Total: -1.00 -44.28 380.58 -8.24 -52.52 By element: Atomic # 1 Polarization: 34.78 SS G_CDS: -7.91 Total: 26.87 kcal Atomic # 6 Polarization: -1.47 SS G_CDS: -0.34 Total: -1.81 kcal Atomic # 7 Polarization: -9.14 SS G_CDS: -0.45 Total: -9.59 kcal Atomic # 8 Polarization: -105.82 SS G_CDS: -4.70 Total: -110.52 kcal Atomic # 16 Polarization: 37.37 SS G_CDS: -0.57 Total: 36.80 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -44.28 -8.24 -52.52 kcal The number of atoms in the molecule is 50 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850812.mol2 51 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute -52.161 kcal (2) G-P(sol) polarization free energy of solvation -44.283 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -96.444 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.241 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.525 kcal (6) G-S(sol) free energy of system = (1) + (5) -104.685 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.07 seconds