Wall clock time and date at job start Mon Jan 13 2020 20:57:20 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 1.21927 * 1 3 3 O 1.21920 * 119.99999 * 2 1 4 4 C 1.50705 * 119.99833 * 179.97438 * 2 1 3 5 5 C 1.50699 * 109.23773 * 0.02562 * 4 2 1 6 6 O 1.21281 * 119.99638 * 113.59668 * 5 4 2 7 7 N 1.34773 * 120.00000 * 293.86737 * 5 4 2 8 8 C 1.47023 * 125.64866 * 4.31690 * 7 5 4 9 9 C 1.54323 * 107.27265 * 178.90012 * 8 7 5 10 10 C 1.55165 * 102.94204 * 337.80982 * 9 8 7 11 Xx 1.57001 * 111.00280 * 153.61067 * 10 9 8 12 11 O 1.41999 * 120.00006 * 61.45770 * 11 10 9 13 12 O 1.42000 * 120.00037 * 241.45001 * 11 10 9 14 13 C 1.47427 * 125.64828 * 184.00415 * 7 5 4 15 14 C 1.52587 * 109.23987 * 119.44675 * 4 2 1 16 15 C 1.52964 * 110.02422 * 190.29007 * 15 4 2 17 16 S 1.81670 * 108.97476 * 296.32162 * 16 15 4 18 17 O 1.42092 * 108.66170 * 299.96578 * 17 16 15 19 18 O 1.42096 * 108.74616 * 168.65963 * 17 16 15 20 19 C 1.81667 * 101.30669 * 54.29680 * 17 16 15 21 20 C 1.52586 * 109.24131 * 240.56077 * 4 2 1 22 21 H 1.08992 * 109.88251 * 298.32298 * 8 7 5 23 22 H 1.09004 * 109.88080 * 59.48985 * 8 7 5 24 23 H 1.09003 * 110.71983 * 96.16883 * 9 8 7 25 24 H 1.08993 * 110.72172 * 219.44839 * 9 8 7 26 25 H 1.08997 * 111.00426 * 277.42650 * 10 9 8 27 26 H 0.96697 * 113.99757 * 179.97438 * 12 11 10 28 27 H 0.96693 * 114.00006 * 180.02562 * 13 11 10 29 28 H 1.08996 * 110.36868 * 323.00866 * 14 7 5 30 29 H 1.09003 * 110.36344 * 85.33223 * 14 7 5 31 30 H 1.09001 * 109.38452 * 310.40613 * 15 4 2 32 31 H 1.09002 * 109.38526 * 70.08624 * 15 4 2 33 32 H 1.09005 * 109.55917 * 176.46916 * 16 15 4 34 33 H 1.08998 * 109.55812 * 56.17114 * 16 15 4 35 34 H 1.09003 * 109.54689 * 185.84218 * 20 17 16 36 35 H 1.09005 * 109.55101 * 65.56101 * 20 17 16 37 36 H 1.08992 * 109.38965 * 289.91520 * 21 4 2 38 37 H 1.09003 * 109.38471 * 49.59998 * 21 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3052 0.0006 5 6 0.9888 -2.4466 0.0005 6 8 0.9117 -3.1806 -0.9619 7 7 0.1907 -2.6484 1.0676 8 6 0.1119 -1.7840 2.2543 9 6 -0.9502 -2.3922 3.1944 10 6 -1.8148 -3.2501 2.2331 11 8 -3.4105 -4.1693 4.0550 12 8 -2.2066 -5.7787 2.6373 13 6 -0.7527 -3.7688 1.2353 14 6 2.8375 -1.3871 -1.2539 15 6 3.4099 -2.7976 -1.4044 16 16 4.5091 -3.1420 0.0004 17 8 5.5605 -2.1861 0.0000 18 8 4.8283 -4.5266 0.0018 19 6 3.4103 -2.7971 1.4054 20 6 2.8374 -1.3861 1.2552 21 1 1.0787 -1.7551 2.7566 22 1 -0.1860 -0.7774 1.9606 23 1 -0.4805 -3.0183 3.9530 24 1 -1.5500 -1.6084 3.6568 25 1 -2.5579 -2.6367 1.7235 26 1 -3.7804 -4.9626 4.4660 27 1 -2.6755 -6.4396 3.1648 28 1 -1.2176 -4.0193 0.2818 29 1 -0.2400 -4.6377 1.6483 30 1 2.2310 -1.1487 -2.1276 31 1 3.6554 -0.6707 -1.1769 32 1 3.9743 -2.8651 -2.3344 33 1 2.5958 -3.5223 -1.4167 34 1 3.9752 -2.8645 2.3352 35 1 2.5963 -3.5220 1.4183 36 1 3.6553 -0.6698 1.1778 37 1 2.2307 -1.1471 2.1287 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009356167.mol2 38 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 20:57:20 Heat of formation + Delta-G solvation = -118.629325 kcal Electronic energy + Delta-G solvation = -27966.207161 eV Core-core repulsion = 23685.733247 eV Total energy + Delta-G solvation = -4280.473914 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.105 amu Computer time = 2.15 seconds Orbital eigenvalues (eV) -41.08549 -38.42038 -37.40848 -36.87749 -35.88507 -35.28658 -32.96197 -32.27636 -31.60789 -31.20717 -31.03243 -29.51824 -28.03634 -24.37309 -23.50610 -21.86223 -21.22763 -20.12536 -18.73042 -18.68735 -17.01818 -16.65527 -16.38328 -16.18212 -15.81014 -15.37847 -14.93207 -14.59293 -14.30935 -14.18783 -13.99103 -13.60065 -13.56852 -13.43984 -13.30672 -13.02331 -12.83294 -12.65687 -12.31725 -12.21978 -12.09406 -12.00111 -11.89806 -11.66468 -11.50582 -11.38613 -11.02795 -10.60388 -9.83770 -9.75453 -9.67226 -9.47726 -8.84079 -8.62750 -8.24633 -8.07951 -7.72120 -5.01316 -1.51102 0.18769 2.60135 2.76130 2.80244 3.35197 3.53521 3.75044 3.98917 4.06945 4.17250 4.38942 4.59491 4.64239 4.73840 4.84414 4.99753 5.08634 5.13781 5.21320 5.30194 5.37998 5.41246 5.46782 5.56249 5.66770 5.82076 5.91196 5.97567 6.08915 6.19665 6.34583 6.44205 7.23569 7.81093 7.98477 8.14019 9.85628 10.23461 Molecular weight = 307.10amu Principal moments of inertia in cm(-1) A = 0.016480 B = 0.006360 C = 0.005314 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1698.647204 B = 4401.135146 C = 5267.977788 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.519 3.481 3 O -0.661 6.661 4 C -0.166 4.166 5 C 0.576 3.424 6 O -0.531 6.531 7 N -0.605 5.605 8 C 0.084 3.916 9 C -0.170 4.170 10 C 0.385 3.615 11 O -0.722 6.722 12 O -0.720 6.720 13 C 0.064 3.936 14 C -0.066 4.066 15 C -0.618 4.618 16 S 2.408 3.592 17 O -0.939 6.939 18 O -0.952 6.952 19 C -0.614 4.614 20 C -0.095 4.095 21 H 0.103 0.897 22 H 0.127 0.873 23 H 0.128 0.872 24 H 0.127 0.873 25 H 0.180 0.820 26 H 0.324 0.676 27 H 0.325 0.675 28 H 0.121 0.879 29 H 0.118 0.882 30 H 0.089 0.911 31 H 0.096 0.904 32 H 0.132 0.868 33 H 0.167 0.833 34 H 0.138 0.862 35 H 0.125 0.875 36 H 0.105 0.895 37 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.063 -4.374 4.127 6.357 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 -0.592 6.592 2 C 0.351 3.649 3 O -0.574 6.574 4 C -0.171 4.171 5 C 0.368 3.632 6 O -0.409 6.409 7 N -0.342 5.342 8 C -0.038 4.038 9 C -0.207 4.207 10 C 0.359 3.641 11 O -0.552 6.552 12 O -0.549 6.549 13 C -0.058 4.058 14 C -0.105 4.105 15 C -0.748 4.748 16 S 2.591 3.409 17 O -0.937 6.937 18 O -0.949 6.949 19 C -0.743 4.743 20 C -0.133 4.133 21 H 0.121 0.879 22 H 0.145 0.855 23 H 0.146 0.854 24 H 0.145 0.855 25 H 0.197 0.803 26 H 0.158 0.842 27 H 0.159 0.841 28 H 0.139 0.861 29 H 0.136 0.864 30 H 0.108 0.892 31 H 0.114 0.886 32 H 0.150 0.850 33 H 0.185 0.815 34 H 0.157 0.843 35 H 0.143 0.857 36 H 0.123 0.877 37 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 3.475 -3.494 2.787 5.661 hybrid contribution -1.598 -1.637 1.010 2.501 sum 1.877 -5.131 3.797 6.653 Atomic orbital electron populations 1.90677 1.16807 1.89474 1.62208 1.17467 0.86016 0.84243 0.77166 1.90742 1.73668 1.31971 1.60996 1.22618 0.96952 1.00894 0.96666 1.20288 0.79658 0.83863 0.79346 1.90477 1.69239 1.48676 1.32475 1.48246 1.40357 1.25629 1.20008 1.23079 0.98639 0.97855 0.84196 1.23978 0.97445 0.99081 1.00229 1.33317 0.91246 0.57222 0.82345 1.93487 1.72166 1.26654 1.62844 1.93462 1.68570 1.32402 1.60467 1.22778 0.90778 0.92695 0.99532 1.20817 0.99582 0.92308 0.97754 1.30646 1.17101 1.09020 1.18082 1.08210 0.77813 0.75063 0.79793 1.93566 1.51052 1.63124 1.85920 1.93559 1.83005 1.32129 1.86218 1.30368 1.16463 1.06764 1.20698 1.21381 1.00941 0.92614 0.98394 0.87934 0.85485 0.85390 0.85514 0.80312 0.84249 0.84140 0.86139 0.86433 0.89236 0.88579 0.84973 0.81548 0.84347 0.85692 0.87685 0.88665 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -0.68 -18.03 14.66 -20.23 -0.30 -18.33 16 2 C 0.52 12.94 5.74 36.01 0.21 13.14 16 3 O -0.66 -18.77 17.76 -20.23 -0.36 -19.13 16 4 C -0.17 -3.17 0.42 -157.23 -0.07 -3.24 16 5 C 0.58 10.47 3.94 -10.99 -0.04 10.43 16 6 O -0.53 -10.34 13.44 5.56 0.07 -10.26 16 7 N -0.61 -8.94 2.90 -170.66 -0.50 -9.43 16 8 C 0.08 1.03 5.23 -3.06 -0.02 1.01 16 9 C -0.17 -1.60 6.93 -24.89 -0.17 -1.77 16 10 C 0.38 4.40 6.77 -24.70 -0.17 4.24 16 11 O -0.72 -13.29 17.76 -57.73 -1.03 -14.32 16 12 O -0.72 -13.27 16.59 -57.73 -0.96 -14.23 16 13 C 0.06 0.82 6.14 -2.65 -0.02 0.80 16 14 C -0.07 -1.19 4.24 -26.96 -0.11 -1.31 16 15 C -0.62 -9.41 5.98 37.14 0.22 -9.19 16 16 S 2.41 35.98 5.30 -107.50 -0.57 35.41 16 17 O -0.94 -16.29 17.94 -57.82 -1.04 -17.32 16 18 O -0.95 -16.48 18.10 -57.82 -1.05 -17.52 16 19 C -0.61 -7.88 6.07 37.18 0.23 -7.66 16 20 C -0.10 -1.48 4.00 -26.93 -0.11 -1.58 16 21 H 0.10 1.07 5.27 -51.93 -0.27 0.80 16 22 H 0.13 1.95 5.66 -51.93 -0.29 1.66 16 23 H 0.13 1.09 8.14 -51.93 -0.42 0.67 16 24 H 0.13 0.98 8.14 -51.93 -0.42 0.56 16 25 H 0.18 1.58 8.14 -51.93 -0.42 1.16 16 26 H 0.32 5.26 8.90 45.56 0.41 5.66 16 27 H 0.32 5.30 8.90 45.56 0.41 5.71 16 28 H 0.12 1.59 8.00 -51.93 -0.42 1.18 16 29 H 0.12 1.53 7.58 -51.93 -0.39 1.14 16 30 H 0.09 1.71 8.09 -51.93 -0.42 1.29 16 31 H 0.10 1.69 8.01 -51.93 -0.42 1.28 16 32 H 0.13 1.67 8.14 -51.92 -0.42 1.25 16 33 H 0.17 2.67 4.84 -52.17 -0.25 2.42 16 34 H 0.14 1.34 8.14 -51.93 -0.42 0.91 16 35 H 0.12 1.52 6.65 -51.92 -0.35 1.18 16 36 H 0.10 1.66 8.01 -51.93 -0.42 1.24 16 37 H 0.10 1.30 4.50 -51.93 -0.23 1.07 16 LS Contribution 305.04 15.07 4.60 4.60 Total: -1.00 -40.58 305.04 -5.93 -46.51 By element: Atomic # 1 Polarization: 33.93 SS G_CDS: -4.76 Total: 29.16 kcal Atomic # 6 Polarization: 4.92 SS G_CDS: -0.05 Total: 4.87 kcal Atomic # 7 Polarization: -8.94 SS G_CDS: -0.50 Total: -9.43 kcal Atomic # 8 Polarization: -106.47 SS G_CDS: -4.65 Total: -111.12 kcal Atomic # 16 Polarization: 35.98 SS G_CDS: -0.57 Total: 35.41 kcal Total LS contribution 4.60 Total: 4.60 kcal Total: -40.58 -5.93 -46.51 kcal The number of atoms in the molecule is 37 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. REAL300009356167.mol2 38 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 -72.121 kcal (2) G-P(sol) polarization free energy of solvation -40.579 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -112.700 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.929 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.508 kcal (6) G-S(sol) free energy of system = (1) + (5) -118.629 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.15 seconds