Wall clock time and date at job start Fri Jan 17 2020 01:23:52 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= 0 * 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 1.22544 * 1 3 3 O 1.22554 * 119.99285 * 2 1 4 4 C 1.41490 * 120.00406 * 179.97438 * 2 1 3 5 5 C 1.35598 * 124.97638 * 0.02562 * 4 2 1 6 6 C 1.39645 * 115.33982 * 180.02562 * 5 4 2 7 7 C 1.37644 * 113.49157 * 359.97438 * 6 5 4 8 8 C 1.40817 * 113.01816 * 179.78865 * 7 6 5 9 9 C 1.32260 * 115.85419 * 0.44755 * 8 7 6 10 10 C 1.50704 * 124.75405 * 179.83202 * 9 8 7 11 11 N 1.46905 * 109.46854 * 89.72130 * 10 9 8 12 12 H 1.00904 * 109.47047 * 60.00252 * 11 10 9 13 13 H 1.00897 * 109.47196 * 300.00041 * 11 10 9 14 14 C 1.46902 * 109.47071 * 179.97438 * 11 10 9 15 15 C 1.50696 * 109.47055 * 179.97438 * 14 11 10 16 16 C 1.38372 * 119.87624 * 90.00103 * 15 14 11 17 17 C 1.37974 * 120.12217 * 179.97438 * 16 15 14 18 18 C 1.39386 * 119.87591 * 0.02562 * 17 16 15 19 Xx 1.57007 * 120.11998 * 179.97438 * 18 17 16 20 19 O 1.41999 * 120.00120 * 0.02562 * 19 18 17 21 20 O 1.42000 * 119.99657 * 179.97438 * 19 18 17 22 21 C 1.39393 * 119.76082 * 0.25305 * 18 17 16 23 22 C 1.37971 * 119.86936 * 359.51307 * 22 18 17 24 23 S 1.75299 * 110.49392 * 359.56774 * 9 8 7 25 24 S 1.75317 * 124.97598 * 179.97438 * 4 2 1 26 25 H 1.07999 * 122.33143 * 0.02562 * 5 4 2 27 26 H 1.08002 * 122.07603 * 180.25856 * 8 7 6 28 27 H 1.08997 * 109.47263 * 329.72835 * 10 9 8 29 28 H 1.08995 * 109.47258 * 209.72156 * 10 9 8 30 29 H 1.09000 * 109.46885 * 60.00194 * 14 11 10 31 30 H 1.08999 * 109.46920 * 300.00556 * 14 11 10 32 31 H 1.08005 * 119.93680 * 359.97438 * 16 15 14 33 32 H 1.08002 * 120.06104 * 179.97438 * 17 16 15 34 33 H 0.96692 * 114.00189 * 180.02562 * 20 19 18 35 34 H 0.96708 * 113.99780 * 179.97438 * 21 19 18 36 35 H 1.07997 * 120.06280 * 179.74775 * 22 18 17 37 36 H 1.08011 * 119.93633 * 180.23315 * 23 22 18 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 1.2254 0.0000 0.0000 3 8 1.8381 1.0614 0.0000 4 6 1.9330 -1.2253 0.0005 5 6 1.3595 -2.4540 0.0006 6 6 2.2504 -3.5294 0.0018 7 6 3.5725 -3.1465 0.0021 8 6 4.4619 -4.2383 0.0080 9 6 3.9034 -5.4372 0.0030 10 6 4.6630 -6.7388 0.0042 11 7 4.9089 -7.1609 1.3896 12 1 4.0275 -7.2855 1.8647 13 1 5.4506 -6.4549 1.8652 14 6 5.6488 -8.4300 1.3908 15 6 5.9016 -8.8627 2.8120 16 6 4.9807 -9.6650 3.4624 17 6 5.2073 -10.0646 4.7634 18 6 6.3661 -9.6582 5.4228 19 8 5.6864 -10.9328 7.5732 20 8 7.8111 -9.6939 7.5725 21 6 7.2876 -8.8452 4.7648 22 6 7.0531 -8.4556 3.4622 23 16 2.1558 -5.3002 0.0023 24 16 3.6796 -1.3772 0.0000 25 1 0.2883 -2.5915 -0.0002 26 1 5.5336 -4.1050 0.0132 27 1 5.6152 -6.6043 -0.5090 28 1 4.0779 -7.5014 -0.5096 29 1 6.6010 -8.2959 0.8775 30 1 5.0633 -9.1924 0.8771 31 1 4.0829 -9.9790 2.9506 32 1 4.4876 -10.6905 5.2702 33 1 5.9347 -11.1577 8.4802 34 1 7.8849 -10.0206 8.4798 35 1 8.1851 -8.5241 5.2724 36 1 7.7683 -7.8288 2.9500 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=0 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 REAL300018650573.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:23:52 Heat of formation + Delta-G solvation = 173.674527 kcal Electronic energy + Delta-G solvation = -23785.847765 eV Core-core repulsion = 19807.546816 eV Total energy + Delta-G solvation = -3978.300949 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.055 amu Computer time = 5.01 seconds Orbital eigenvalues (eV) -43.35741 -41.32947 -39.77537 -38.34355 -35.92586 -34.25550 -33.86850 -33.53896 -33.39427 -32.98937 -31.14816 -28.48808 -27.68637 -25.44738 -25.41628 -23.97273 -23.45580 -21.93416 -21.55664 -19.93287 -19.19543 -19.14652 -18.23833 -17.90341 -17.67584 -17.38320 -17.33534 -16.21296 -16.12535 -15.86750 -15.79557 -15.49568 -15.47627 -15.43429 -15.23637 -15.18938 -14.96960 -14.53705 -14.21506 -14.15517 -13.76375 -13.49538 -12.95427 -12.29668 -12.12424 -11.88977 -11.77101 -11.67109 -11.65722 -11.46506 -10.50455 -10.43683 -9.32813 -8.86735 -8.70680 -8.69747 -8.62416 -6.75233 -3.65959 -1.90612 -1.41358 -1.14212 -0.43111 -0.12670 0.31637 0.71542 0.85420 0.87643 1.11887 1.33730 1.42527 1.47838 1.58462 1.90854 1.98467 2.08635 2.28352 2.29499 2.38251 2.51407 2.55705 2.75086 2.85286 3.15861 3.30602 3.34351 3.56635 3.59505 3.91837 3.95657 3.98429 4.07906 4.48765 4.68830 4.74879 5.31153 5.39131 5.76124 5.99385 6.18379 9.21564 9.54349 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.658 6.658 2 C 0.528 3.472 3 O -0.669 6.669 4 C -0.139 4.139 5 C -0.112 4.112 6 C -0.104 4.104 7 C -0.252 4.252 8 C 0.007 3.993 9 C -0.313 4.313 10 C 0.092 3.908 11 N -0.514 5.514 12 H 0.430 0.570 13 H 0.430 0.570 14 C 0.047 3.953 15 C -0.160 4.160 16 C -0.051 4.051 17 C -0.106 4.106 18 C 0.324 3.676 19 O -0.636 6.636 20 O -0.636 6.636 21 C -0.106 4.106 22 C -0.051 4.051 23 S 0.143 5.857 24 S 0.233 5.767 25 H 0.154 0.846 26 H 0.145 0.855 27 H 0.145 0.855 28 H 0.140 0.860 29 H 0.149 0.851 30 H 0.148 0.852 31 H 0.170 0.830 32 H 0.180 0.820 33 H 0.346 0.654 34 H 0.346 0.654 35 H 0.180 0.820 36 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.854 -32.778 0.717 37.332 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 -0.573 6.573 2 C 0.362 3.638 3 O -0.585 6.585 4 C -0.263 4.263 5 C -0.144 4.144 6 C -0.235 4.235 7 C -0.374 4.374 8 C -0.030 4.030 9 C -0.432 4.432 10 C -0.030 4.030 11 N -0.005 5.005 12 H 0.262 0.738 13 H 0.263 0.737 14 C -0.075 4.075 15 C -0.161 4.161 16 C -0.070 4.070 17 C -0.124 4.124 18 C 0.310 3.690 19 O -0.465 6.465 20 O -0.465 6.465 21 C -0.124 4.124 22 C -0.070 4.070 23 S 0.405 5.595 24 S 0.499 5.501 25 H 0.172 0.828 26 H 0.163 0.837 27 H 0.163 0.837 28 H 0.158 0.842 29 H 0.167 0.833 30 H 0.166 0.834 31 H 0.188 0.812 32 H 0.197 0.803 33 H 0.183 0.817 34 H 0.183 0.817 35 H 0.197 0.803 36 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges 17.529 -32.150 -0.936 36.630 hybrid contribution 0.246 -0.644 2.415 2.512 sum 17.775 -32.795 1.480 37.331 Atomic orbital electron populations 1.90898 1.16057 1.89638 1.60746 1.14881 0.86436 0.83964 0.78564 1.90904 1.73438 1.33073 1.61064 1.27119 0.96148 1.03072 0.99991 1.20076 1.01017 0.88331 1.04976 1.22787 0.95914 0.97038 1.07801 1.23476 0.95168 1.01129 1.17664 1.19363 1.00071 0.89087 0.94468 1.23210 0.99166 0.95636 1.25153 1.21874 1.05533 0.96436 0.79195 1.44873 1.20071 1.16905 1.18609 0.73799 0.73735 1.22498 1.02861 0.85673 0.96440 1.19879 0.97451 1.03580 0.95184 1.21199 0.99837 0.95421 0.90507 1.21703 0.96987 1.01177 0.92506 1.29084 0.92964 0.93236 0.53713 1.93425 1.44765 1.75708 1.32618 1.93427 1.44832 1.75651 1.32613 1.21703 1.02110 0.96074 0.92501 1.21189 0.96763 0.98553 0.90459 1.84075 0.98437 0.99478 1.77486 1.84524 1.05318 0.91103 1.69135 0.82805 0.83744 0.83669 0.84170 0.83347 0.83391 0.81229 0.80302 0.81697 0.81694 0.80312 0.81239 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 90. 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 -0.66 -16.08 17.54 -20.75 -0.36 -16.44 16 2 C 0.53 11.20 7.84 31.97 0.25 11.45 16 3 O -0.67 -16.23 17.70 -20.76 -0.37 -16.60 16 4 C -0.14 -1.81 6.18 -39.29 -0.24 -2.05 16 5 C -0.11 -0.97 9.83 -40.00 -0.39 -1.37 16 6 C -0.10 -0.24 6.91 -39.27 -0.27 -0.51 16 7 C -0.25 -0.13 6.96 -38.82 -0.27 -0.40 16 8 C 0.01 -0.05 10.01 -40.53 -0.41 -0.46 16 9 C -0.31 3.69 5.89 -36.23 -0.21 3.47 16 10 C 0.09 -1.89 5.83 -4.97 -0.03 -1.92 16 11 N -0.51 12.58 1.74 -116.34 -0.20 12.37 16 12 H 0.43 -10.70 8.66 -39.29 -0.34 -11.04 16 13 H 0.43 -10.95 8.66 -39.29 -0.34 -11.29 16 14 C 0.05 -1.16 5.49 -4.98 -0.03 -1.19 16 15 C -0.16 3.21 5.36 -104.53 -0.56 2.65 16 16 C -0.05 0.89 9.68 -39.63 -0.38 0.51 16 17 C -0.11 1.25 9.75 -39.25 -0.38 0.86 16 18 C 0.32 -2.63 9.80 -38.72 -0.38 -3.00 16 19 O -0.64 -0.88 17.25 -57.73 -1.00 -1.88 16 20 O -0.64 -0.88 17.25 -57.73 -1.00 -1.88 16 21 C -0.11 1.25 9.75 -39.25 -0.38 0.87 16 22 C -0.05 0.90 9.68 -39.63 -0.38 0.52 16 23 S 0.14 -0.81 23.32 -107.50 -2.51 -3.31 16 24 S 0.23 1.56 22.99 -107.50 -2.47 -0.91 16 25 H 0.15 1.44 7.93 -52.49 -0.42 1.02 16 26 H 0.14 -1.58 8.06 -52.49 -0.42 -2.00 16 27 H 0.15 -3.27 8.14 -51.93 -0.42 -3.69 16 28 H 0.14 -3.05 8.14 -51.93 -0.42 -3.47 16 29 H 0.15 -3.90 8.08 -51.93 -0.42 -4.32 16 30 H 0.15 -3.85 8.08 -51.93 -0.42 -4.27 16 31 H 0.17 -3.48 8.06 -52.48 -0.42 -3.91 16 32 H 0.18 -1.85 7.77 -52.49 -0.41 -2.26 16 33 H 0.35 -0.22 8.90 45.56 0.41 0.18 16 34 H 0.35 -0.22 8.90 45.56 0.41 0.18 16 35 H 0.18 -1.86 7.77 -52.49 -0.41 -2.26 16 36 H 0.17 -3.51 8.06 -52.48 -0.42 -3.93 16 LS Contribution 351.97 15.07 5.30 5.30 Total: 0.00 -54.23 351.97 -10.73 -64.96 By element: Atomic # 1 Polarization: -47.00 SS G_CDS: -4.06 Total: -51.06 kcal Atomic # 6 Polarization: 13.51 SS G_CDS: -4.08 Total: 9.44 kcal Atomic # 7 Polarization: 12.58 SS G_CDS: -0.20 Total: 12.37 kcal Atomic # 8 Polarization: -34.07 SS G_CDS: -2.72 Total: -36.80 kcal Atomic # 16 Polarization: 0.75 SS G_CDS: -4.98 Total: -4.23 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -54.23 -10.73 -64.96 kcal The number of atoms in the molecule is 36 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. REAL300018650573.mol2 37 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 238.637 kcal (2) G-P(sol) polarization free energy of solvation -54.234 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.403 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.729 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -64.963 kcal (6) G-S(sol) free energy of system = (1) + (5) 173.675 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.01 seconds