Wall clock time and date at job start Mon Jan 13 2020 21:54:38 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 1.21925 * 1 3 3 O 1.21919 * 120.00325 * 2 1 4 4 C 1.50697 * 119.99904 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.23962 * 0.02562 * 4 2 1 6 6 O 1.21286 * 119.99904 * 105.54463 * 5 4 2 7 7 N 1.34772 * 120.00089 * 285.54614 * 5 4 2 8 8 C 1.39675 * 120.00037 * 183.87636 * 7 5 4 9 9 C 1.37842 * 119.64965 * 144.52557 * 8 7 5 10 10 C 1.40282 * 119.56695 * 179.97438 * 9 8 7 11 11 C 1.40774 * 120.97061 * 179.97438 * 10 9 8 12 12 C 1.35730 * 119.99521 * 180.02562 * 11 10 9 13 13 C 1.40475 * 120.84086 * 359.97438 * 12 11 10 14 Xx 1.56997 * 119.71518 * 180.02562 * 13 12 11 15 14 O 1.42004 * 119.99626 * 179.97438 * 14 13 12 16 15 O 1.41999 * 120.00332 * 359.97438 * 14 13 12 17 16 C 1.38431 * 120.56365 * 0.02562 * 13 12 11 18 17 C 1.40179 * 119.50327 * 359.97438 * 17 13 12 19 18 C 1.40754 * 120.99331 * 179.73151 * 18 17 13 20 19 C 1.35861 * 119.90956 * 179.74681 * 19 18 17 21 20 C 1.52588 * 109.21022 * 119.42867 * 4 2 1 22 21 C 1.53043 * 109.98757 * 190.26888 * 21 4 2 23 22 S 1.81671 * 108.99690 * 296.35129 * 22 21 4 24 23 O 1.42108 * 108.66107 * 299.96783 * 23 22 21 25 24 O 1.42094 * 108.74586 * 168.66310 * 23 22 21 26 25 C 1.81672 * 101.30764 * 54.29770 * 23 22 21 27 26 C 1.52591 * 109.24709 * 240.56390 * 4 2 1 28 27 H 0.97004 * 120.00370 * 3.86815 * 7 5 4 29 28 H 1.08003 * 120.21681 * 359.97339 * 9 8 7 30 29 H 1.07999 * 120.00186 * 359.97438 * 11 10 9 31 30 H 1.07996 * 119.57947 * 179.97438 * 12 11 10 32 31 H 0.96700 * 113.99655 * 180.02562 * 15 14 13 33 32 H 0.96702 * 113.99693 * 179.97438 * 16 14 13 34 33 H 1.07997 * 120.24919 * 179.97438 * 17 13 12 35 34 H 1.08004 * 120.04792 * 359.97438 * 19 18 17 36 35 H 1.07998 * 119.56343 * 180.24690 * 20 19 18 37 36 H 1.09000 * 109.38424 * 310.42295 * 21 4 2 38 37 H 1.08995 * 109.38666 * 70.10981 * 21 4 2 39 38 H 1.09003 * 109.54514 * 176.49613 * 22 21 4 40 39 H 1.09001 * 109.54694 * 56.20936 * 22 21 4 41 40 H 1.09001 * 109.54720 * 185.84794 * 26 23 22 42 41 H 1.08997 * 109.54879 * 65.55931 * 26 23 22 43 42 H 1.09002 * 109.38120 * 289.90972 * 27 4 2 44 43 H 1.09000 * 109.38440 * 49.59595 * 27 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9888 -2.4465 0.0005 6 8 0.8064 -3.0899 -1.0114 7 7 0.3114 -2.7525 1.1247 8 6 -0.5396 -3.8598 1.1479 9 6 -0.6502 -4.6109 2.2984 10 6 -1.5058 -5.7223 2.3199 11 6 -1.6409 -6.5103 3.4786 12 6 -2.4741 -7.5817 3.4773 13 6 -3.2103 -7.9200 2.3298 14 8 -4.9143 -9.5117 1.2013 15 8 -4.2846 -9.9433 3.5394 16 6 -3.0996 -7.1654 1.1745 17 6 -2.2446 -6.0547 1.1548 18 6 -2.1038 -5.2689 -0.0045 19 6 -1.2728 -4.1941 0.0025 20 6 2.8369 -1.3865 -1.2544 21 6 3.4098 -2.7977 -1.4044 22 16 4.5091 -3.1421 0.0004 23 8 5.5605 -2.1861 0.0000 24 8 4.8282 -4.5267 0.0017 25 6 3.4103 -2.7972 1.4054 26 6 2.8374 -1.3862 1.2553 27 1 0.4150 -2.2037 1.9179 28 1 -0.0818 -4.3454 3.1775 29 1 -1.0810 -6.2627 4.3683 30 1 -2.5723 -8.1818 4.3698 31 1 -5.4746 -10.2916 1.3146 32 1 -4.8967 -10.6877 3.4604 33 1 -3.6677 -7.4303 0.2951 34 1 -2.6585 -5.5178 -0.8972 35 1 -1.1721 -3.5927 -0.8889 36 1 2.2299 -1.1478 -2.1277 37 1 3.6549 -0.6702 -1.1775 38 1 3.9743 -2.8651 -2.3344 39 1 2.5957 -3.5224 -1.4168 40 1 3.9752 -2.8645 2.3352 41 1 2.5963 -3.5220 1.4183 42 1 3.6553 -0.6699 1.1778 43 1 2.2307 -1.1472 2.1287 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300009850704.mol2 44 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 21:54:38 Heat of formation + Delta-G solvation = -65.506848 kcal Electronic energy + Delta-G solvation = -35410.101848 eV Core-core repulsion = 30362.574654 eV Total energy + Delta-G solvation = -5047.527194 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 379.105 amu Computer time = 4.09 seconds Orbital eigenvalues (eV) -41.45822 -40.54952 -38.09813 -36.93511 -36.91270 -35.94530 -35.30460 -34.71194 -33.18923 -32.77016 -32.02336 -31.61880 -31.45904 -30.47889 -29.20476 -27.96049 -24.08618 -23.84025 -23.55614 -22.69043 -22.07377 -20.61680 -19.01900 -18.73145 -18.27489 -17.39173 -17.07346 -16.63335 -16.30465 -16.17667 -15.86672 -15.58696 -15.43290 -15.15882 -14.63936 -14.48946 -14.38647 -14.33707 -14.18816 -13.87928 -13.86804 -13.58768 -13.37258 -13.11047 -13.00368 -12.88337 -12.72199 -12.63360 -12.27492 -12.10505 -12.06120 -11.96014 -11.75397 -11.59471 -11.47690 -11.13448 -10.83872 -10.69228 -10.27936 -10.12579 -10.08849 -9.90378 -9.53645 -8.97742 -8.89020 -8.26203 -8.16956 -8.05908 -7.66911 -5.33383 -2.04035 -0.28914 0.11633 0.17660 1.30768 2.11105 2.68847 2.74080 2.96347 3.44655 3.68829 3.75051 3.90064 4.01756 4.08205 4.16678 4.37843 4.45158 4.52962 4.60410 4.70504 4.80824 4.83290 4.94352 5.01698 5.07452 5.13395 5.18099 5.29388 5.31938 5.41654 5.46807 5.53532 5.61079 5.70777 5.75552 5.89307 5.92947 5.96557 6.06412 6.08540 6.14940 6.32865 6.42672 6.61845 7.28800 7.45360 7.63251 8.12340 9.94076 10.30004 Molecular weight = 379.10amu Principal moments of inertia in cm(-1) A = 0.013136 B = 0.002650 C = 0.002439 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2130.957086 B =10565.057449 C =11477.393541 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.519 3.481 3 O -0.664 6.664 4 C -0.169 4.169 5 C 0.557 3.443 6 O -0.523 6.523 7 N -0.665 5.665 8 C 0.198 3.802 9 C -0.154 4.154 10 C -0.028 4.028 11 C -0.057 4.057 12 C -0.114 4.114 13 C 0.317 3.683 14 O -0.685 6.685 15 O -0.685 6.685 16 C -0.077 4.077 17 C -0.040 4.040 18 C -0.078 4.078 19 C -0.093 4.093 20 C -0.067 4.067 21 C -0.612 4.612 22 S 2.407 3.593 23 O -0.937 6.937 24 O -0.951 6.951 25 C -0.615 4.615 26 C -0.085 4.085 27 H 0.419 0.581 28 H 0.145 0.855 29 H 0.170 0.830 30 H 0.171 0.829 31 H 0.330 0.670 32 H 0.329 0.671 33 H 0.176 0.824 34 H 0.145 0.855 35 H 0.159 0.841 36 H 0.091 0.909 37 H 0.096 0.904 38 H 0.134 0.866 39 H 0.155 0.845 40 H 0.139 0.861 41 H 0.125 0.875 42 H 0.105 0.895 43 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.415 -9.303 5.721 10.930 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 -0.590 6.590 2 C 0.350 3.650 3 O -0.577 6.577 4 C -0.175 4.175 5 C 0.348 3.652 6 O -0.400 6.400 7 N -0.308 5.308 8 C 0.101 3.899 9 C -0.175 4.175 10 C -0.029 4.029 11 C -0.075 4.075 12 C -0.131 4.131 13 C 0.307 3.693 14 O -0.514 6.514 15 O -0.514 6.514 16 C -0.095 4.095 17 C -0.041 4.041 18 C -0.096 4.096 19 C -0.112 4.112 20 C -0.105 4.105 21 C -0.742 4.742 22 S 2.590 3.410 23 O -0.935 6.935 24 O -0.949 6.949 25 C -0.744 4.744 26 C -0.124 4.124 27 H 0.257 0.743 28 H 0.162 0.838 29 H 0.187 0.813 30 H 0.188 0.812 31 H 0.165 0.835 32 H 0.164 0.836 33 H 0.193 0.807 34 H 0.163 0.837 35 H 0.176 0.824 36 H 0.110 0.890 37 H 0.115 0.885 38 H 0.152 0.848 39 H 0.173 0.827 40 H 0.157 0.843 41 H 0.143 0.857 42 H 0.124 0.876 43 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges 1.983 -8.386 4.952 9.939 hybrid contribution -2.184 -1.788 0.456 2.860 sum -0.201 -10.174 5.409 11.524 Atomic orbital electron populations 1.90749 1.16763 1.89423 1.62018 1.17466 0.86024 0.84188 0.77350 1.90733 1.73663 1.31857 1.61473 1.22668 0.97130 1.01130 0.96595 1.20665 0.80120 0.82804 0.81627 1.90514 1.65769 1.52080 1.31622 1.43690 1.42767 1.27376 1.16963 1.18029 0.89707 0.87718 0.94438 1.20851 1.02432 0.94983 0.99272 1.18019 0.96317 0.95715 0.92828 1.20970 0.96517 0.91245 0.98720 1.21037 0.95165 0.97914 0.99030 1.28253 0.81766 0.64545 0.94693 1.93503 1.67575 1.48910 1.41390 1.93508 1.66396 1.49882 1.41606 1.21738 0.98084 0.90865 0.98768 1.17624 0.97227 0.93773 0.95468 1.20932 0.98349 0.93859 0.96499 1.21371 0.93048 0.97338 0.99455 1.20841 0.99658 0.92056 0.97991 1.30513 1.16627 1.08641 1.18417 1.08243 0.77867 0.75079 0.79773 1.93577 1.50937 1.63080 1.85863 1.93562 1.82975 1.32108 1.86215 1.30399 1.16444 1.06867 1.20643 1.21126 1.00903 0.92390 0.97946 0.74311 0.83760 0.81323 0.81220 0.83545 0.83621 0.80688 0.83691 0.82363 0.89038 0.88519 0.84796 0.82708 0.84272 0.85705 0.87644 0.89498 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 -0.67 -19.44 16.89 -20.23 -0.34 -19.78 16 2 C 0.52 13.45 6.61 36.00 0.24 13.69 16 3 O -0.66 -19.47 17.76 -20.22 -0.36 -19.83 16 4 C -0.17 -3.20 0.58 -157.23 -0.09 -3.30 16 5 C 0.56 9.64 3.63 -10.99 -0.04 9.60 16 6 O -0.52 -9.42 11.10 5.55 0.06 -9.35 16 7 N -0.66 -9.34 4.34 -9.88 -0.04 -9.38 16 8 C 0.20 2.40 6.27 -83.75 -0.53 1.88 16 9 C -0.15 -1.35 9.69 -38.96 -0.38 -1.73 16 10 C -0.03 -0.24 5.74 -106.77 -0.61 -0.85 16 11 C -0.06 -0.35 9.73 -39.52 -0.38 -0.74 16 12 C -0.11 -0.94 9.65 -39.64 -0.38 -1.32 16 13 C 0.32 3.58 9.78 -38.67 -0.38 3.20 16 14 O -0.68 -11.91 17.19 -57.73 -0.99 -12.91 16 15 O -0.68 -11.72 17.20 -57.73 -0.99 -12.71 16 16 C -0.08 -0.75 9.49 -38.78 -0.37 -1.12 16 17 C -0.04 -0.37 5.74 -106.81 -0.61 -0.99 16 18 C -0.08 -0.77 9.74 -39.48 -0.38 -1.15 16 19 C -0.09 -1.16 8.58 -39.76 -0.34 -1.50 16 20 C -0.07 -1.17 4.19 -26.92 -0.11 -1.28 16 21 C -0.61 -8.72 5.98 37.18 0.22 -8.50 16 22 S 2.41 33.72 5.31 -107.50 -0.57 33.15 16 23 O -0.94 -15.65 17.94 -57.82 -1.04 -16.69 16 24 O -0.95 -15.44 18.10 -57.82 -1.05 -16.48 16 25 C -0.61 -7.22 6.05 37.18 0.22 -6.99 16 26 C -0.09 -1.28 4.14 -26.92 -0.11 -1.39 16 27 H 0.42 5.22 7.72 -40.82 -0.32 4.91 16 28 H 0.14 0.84 8.06 -52.48 -0.42 0.42 16 29 H 0.17 0.47 8.06 -52.49 -0.42 0.04 16 30 H 0.17 1.31 7.73 -52.49 -0.41 0.90 16 31 H 0.33 4.80 8.90 45.56 0.41 5.20 16 32 H 0.33 4.72 8.90 45.56 0.41 5.13 16 33 H 0.18 1.63 7.73 -52.49 -0.41 1.23 16 34 H 0.15 1.09 8.06 -52.48 -0.42 0.67 16 35 H 0.16 2.34 6.23 -52.49 -0.33 2.01 16 36 H 0.09 1.71 8.09 -51.93 -0.42 1.29 16 37 H 0.10 1.67 8.01 -51.93 -0.42 1.25 16 38 H 0.13 1.58 8.14 -51.93 -0.42 1.16 16 39 H 0.16 2.26 5.16 -51.93 -0.27 1.99 16 40 H 0.14 1.20 8.14 -51.93 -0.42 0.77 16 41 H 0.12 1.32 6.30 -51.93 -0.33 1.00 16 42 H 0.11 1.64 8.01 -51.93 -0.42 1.22 16 43 H 0.09 1.16 7.30 -51.93 -0.38 0.79 16 LS Contribution 371.99 15.07 5.61 5.61 Total: -1.00 -42.17 371.99 -8.74 -50.91 By element: Atomic # 1 Polarization: 34.96 SS G_CDS: -4.98 Total: 29.97 kcal Atomic # 6 Polarization: 1.54 SS G_CDS: -4.04 Total: -2.50 kcal Atomic # 7 Polarization: -9.34 SS G_CDS: -0.04 Total: -9.38 kcal Atomic # 8 Polarization: -103.04 SS G_CDS: -4.71 Total: -107.75 kcal Atomic # 16 Polarization: 33.72 SS G_CDS: -0.57 Total: 33.15 kcal Total LS contribution 5.61 Total: 5.61 kcal Total: -42.17 -8.74 -50.91 kcal The number of atoms in the molecule is 43 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. REAL300009850704.mol2 44 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 -14.601 kcal (2) G-P(sol) polarization free energy of solvation -42.168 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -56.769 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.738 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.906 kcal (6) G-S(sol) free energy of system = (1) + (5) -65.507 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.09 seconds