Wall clock time and date at job start Wed Jan 15 2020 13:47:21 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 1.21599 * 1 3 3 C 1.47502 * 119.99970 * 2 1 4 4 N 1.31174 * 122.58344 * 179.97438 * 3 2 1 5 5 S 1.56186 * 108.94273 * 179.97438 * 4 3 2 6 6 N 1.69343 * 97.40030 * 359.97438 * 5 4 3 7 7 C 1.30931 * 106.29268 * 0.02562 * 6 5 4 8 8 O 1.35794 * 123.73403 * 180.02562 * 7 6 5 9 9 N 1.34772 * 119.99848 * 180.02562 * 2 1 3 10 10 C 1.47872 * 126.94699 * 179.69049 * 9 2 1 11 11 C 1.55992 * 105.11802 * 181.87419 * 10 9 2 12 12 H 1.08999 * 116.16805 * 159.89191 * 11 10 9 13 13 C 1.57082 * 99.47699 * 33.16133 * 11 10 9 14 14 C 1.49297 * 126.94548 * 359.97438 * 9 2 1 15 15 H 1.08993 * 116.15127 * 15.84290 * 14 9 2 16 16 C 1.56019 * 104.09095 * 246.70067 * 14 9 2 17 17 N 1.47871 * 105.10347 * 288.76586 * 16 14 9 18 18 C 1.34783 * 126.94192 * 182.02538 * 17 16 14 19 19 O 1.21519 * 119.99620 * 174.12997 * 18 17 16 20 20 C 1.48093 * 120.00034 * 354.12494 * 18 17 16 21 21 C 1.39548 * 119.96471 * 186.05111 * 20 18 17 22 22 C 1.37948 * 119.91223 * 179.97438 * 21 20 18 23 23 C 1.39094 * 119.90706 * 0.02562 * 22 21 20 24 24 C 1.39435 * 120.34280 * 359.97438 * 23 22 21 25 25 C 1.37901 * 119.80340 * 359.75360 * 24 23 22 26 26 C 1.50541 * 107.92419 * 180.02562 * 24 23 22 27 27 O 1.42651 * 109.35002 * 0.02562 * 26 24 23 28 Xx 1.42081 * 108.78849 * 359.97438 * 27 26 24 29 28 O 1.42006 * 126.47407 * 180.02562 * 28 27 26 30 29 H 1.09009 * 110.31184 * 300.90790 * 10 9 2 31 30 H 1.09001 * 110.31301 * 63.08805 * 10 9 2 32 31 H 1.08997 * 112.37096 * 191.51662 * 13 11 10 33 32 H 1.08998 * 112.37011 * 64.07361 * 13 11 10 34 33 H 1.08999 * 110.31753 * 47.67527 * 16 14 9 35 34 H 1.09003 * 110.31318 * 169.86323 * 16 14 9 36 35 H 1.08000 * 120.04758 * 359.95549 * 21 20 18 37 36 H 1.07998 * 120.04382 * 180.02562 * 22 21 20 38 37 H 1.08002 * 120.01650 * 180.25143 * 25 24 23 39 38 H 1.09001 * 109.50465 * 119.98907 * 26 24 23 40 39 H 1.08995 * 109.50484 * 240.06289 * 26 24 23 41 40 H 0.96695 * 113.99948 * 359.97251 * 29 28 27 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 1.2160 0.0000 0.0000 3 6 1.9535 1.2774 0.0000 4 7 3.2639 1.3365 0.0005 5 16 3.7038 2.8352 -0.0003 6 7 2.1539 3.5174 -0.0022 7 6 1.3114 2.5152 -0.0015 8 8 -0.0383 2.6647 -0.0031 9 7 1.8898 -1.1672 -0.0005 10 6 3.3577 -1.3461 -0.0070 11 6 3.5792 -2.8895 -0.0538 12 1 4.5566 -3.2245 -0.4011 13 6 2.3314 -3.3039 -0.9133 14 6 1.3051 -2.5409 -0.0006 15 1 0.2509 -2.6142 -0.2673 16 6 1.7076 -3.1251 1.3890 17 7 3.1644 -3.3630 1.2996 18 6 3.9573 -3.8993 2.2484 19 8 5.1234 -4.1366 2.0027 20 6 3.4073 -4.1992 3.5904 21 6 4.2550 -4.6352 4.6095 22 6 3.7416 -4.9138 5.8592 23 6 2.3803 -4.7597 6.0999 24 6 1.5303 -4.3242 5.0841 25 6 2.0432 -4.0401 3.8359 26 6 0.1348 -4.2569 5.6447 27 8 0.1556 -4.6576 7.0136 28 8 1.9362 -5.4267 8.6482 29 1 3.7927 -0.8726 -0.8872 30 1 3.7935 -0.9305 0.9016 31 1 2.1662 -4.3813 -0.9122 32 1 2.3703 -2.8974 -1.9239 33 1 1.4892 -2.4068 2.1792 34 1 1.1818 -4.0622 1.5722 35 1 5.3115 -4.7548 4.4201 36 1 4.3958 -5.2510 6.6496 37 1 1.3885 -3.6986 3.0477 38 1 -0.2384 -3.2355 5.5705 39 1 -0.5167 -4.9242 5.0805 40 1 1.2325 -5.5016 9.3071 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300032245386.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:47:21 Heat of formation + Delta-G solvation = 143.144440 kcal Electronic energy + Delta-G solvation = -33739.183311 eV Core-core repulsion = 28885.338287 eV Total energy + Delta-G solvation = -4853.845025 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 9.80 seconds Orbital eigenvalues (eV) -41.76377 -40.32751 -39.29582 -38.46653 -37.30636 -35.06642 -34.40671 -33.07658 -32.08073 -31.85960 -31.25862 -30.70125 -30.11005 -29.91027 -26.42239 -25.90669 -25.72649 -24.02035 -22.87837 -22.24849 -21.16403 -20.29809 -19.73020 -18.74418 -18.23493 -17.74728 -17.08756 -16.50749 -16.27040 -15.99446 -15.71668 -15.30525 -15.23755 -14.91232 -14.64755 -14.42550 -14.33482 -14.17731 -14.07405 -13.49468 -13.42521 -13.37063 -13.18313 -13.05776 -12.94551 -12.62434 -12.33039 -12.06718 -11.80822 -11.74725 -11.69301 -11.27191 -10.78451 -10.68244 -10.54132 -10.31968 -10.07334 -9.89315 -9.74874 -9.39995 -9.18361 -9.06610 -8.86196 -8.84917 -8.54880 -8.00704 -6.49084 -5.86555 -2.02438 -0.08350 0.35489 1.17396 2.11766 2.25932 2.27294 2.82097 2.97821 3.05057 3.15305 3.58650 3.77973 3.88152 3.98848 4.11110 4.19085 4.26027 4.26965 4.28397 4.54096 4.70941 4.78095 4.94204 4.99529 5.09526 5.12193 5.21532 5.28859 5.36170 5.40876 5.43570 5.45564 5.50410 5.55691 5.60613 5.61925 5.68368 5.78793 5.87930 6.18552 6.37780 6.45584 6.97188 7.47914 7.54385 7.59588 8.00534 8.52649 8.85390 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.010470 B = 0.002878 C = 0.002675 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2673.678303 B = 9728.220574 C =10463.323808 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.495 6.495 2 C 0.622 3.378 3 C -0.031 4.031 4 N -0.499 5.499 5 S 0.452 5.548 6 N -0.581 5.581 7 C 0.377 3.623 8 O -0.607 6.607 9 N -0.620 5.620 10 C 0.110 3.890 11 C 0.121 3.879 12 H 0.141 0.859 13 C -0.145 4.145 14 C 0.128 3.872 15 H 0.144 0.856 16 C 0.070 3.930 17 N -0.611 5.611 18 C 0.584 3.416 19 O -0.526 6.526 20 C -0.118 4.118 21 C -0.028 4.028 22 C -0.131 4.131 23 C 0.272 3.728 24 C -0.085 4.085 25 C -0.104 4.104 26 C 0.092 3.908 27 O -0.465 6.465 28 O -0.619 6.619 29 H 0.088 0.912 30 H 0.079 0.921 31 H 0.095 0.905 32 H 0.099 0.901 33 H 0.091 0.909 34 H 0.093 0.907 35 H 0.172 0.828 36 H 0.170 0.830 37 H 0.188 0.812 38 H 0.070 0.930 39 H 0.067 0.933 40 H 0.342 0.658 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.177 -14.626 -2.216 17.408 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 -0.366 6.366 2 C 0.407 3.593 3 C -0.220 4.220 4 N -0.345 5.345 5 S 0.488 5.512 6 N -0.459 5.459 7 C 0.160 3.840 8 O -0.515 6.515 9 N -0.359 5.359 10 C -0.014 4.014 11 C 0.018 3.982 12 H 0.159 0.841 13 C -0.184 4.184 14 C 0.024 3.976 15 H 0.162 0.838 16 C -0.053 4.053 17 N -0.345 5.345 18 C 0.373 3.627 19 O -0.404 6.404 20 C -0.121 4.121 21 C -0.047 4.047 22 C -0.149 4.149 23 C 0.255 3.745 24 C -0.086 4.086 25 C -0.121 4.121 26 C 0.010 3.990 27 O -0.403 6.403 28 O -0.448 6.448 29 H 0.106 0.894 30 H 0.097 0.903 31 H 0.113 0.887 32 H 0.118 0.882 33 H 0.109 0.891 34 H 0.111 0.889 35 H 0.189 0.811 36 H 0.187 0.813 37 H 0.204 0.796 38 H 0.088 0.912 39 H 0.085 0.915 40 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges 10.689 -13.838 -2.394 17.649 hybrid contribution -1.871 -0.864 1.089 2.331 sum 8.818 -14.702 -1.304 17.194 Atomic orbital electron populations 1.90858 1.12136 1.85514 1.48113 1.16651 0.85898 0.80402 0.76372 1.22921 0.88138 0.98100 1.12835 1.72350 1.17167 1.27415 1.17615 1.81666 1.20092 0.89970 1.59481 1.77548 0.98678 1.26271 1.43448 1.20868 0.93418 0.84530 0.85216 1.93965 1.02775 1.91158 1.63595 1.49095 1.07236 1.04328 1.75207 1.22805 0.81049 0.93602 1.03915 1.24143 0.99829 0.93306 0.80879 0.84096 1.24215 0.93887 1.01119 0.99182 1.23918 0.99883 0.81074 0.92739 0.83844 1.23500 0.80900 1.01016 0.99898 1.49086 1.08916 1.60982 1.15547 1.17564 0.85117 0.77195 0.82829 1.90808 1.16138 1.52826 1.80582 1.20105 0.93477 1.03241 0.95274 1.21219 1.01259 0.94849 0.87343 1.21583 0.92568 1.02618 0.98124 1.31207 0.87949 0.98294 0.57068 1.23429 0.96347 0.98480 0.90381 1.22592 0.95850 0.97496 0.96166 1.20568 0.88467 1.00130 0.89788 1.94981 1.37536 1.88823 1.18993 1.93504 1.28244 1.92558 1.30458 0.89426 0.90271 0.88698 0.88225 0.89121 0.88883 0.81102 0.81277 0.79604 0.91224 0.91504 0.82277 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 115. 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 -0.50 -11.95 16.06 -13.01 -0.21 -12.16 16 2 C 0.62 12.84 7.88 -12.49 -0.10 12.74 16 3 C -0.03 -0.71 6.64 -83.92 -0.56 -1.26 16 4 N -0.50 -9.59 8.60 24.02 0.21 -9.38 16 5 S 0.45 8.46 24.20 -107.50 -2.60 5.86 16 6 N -0.58 -14.63 12.18 28.50 0.35 -14.28 16 7 C 0.38 10.35 8.19 -17.49 -0.14 10.21 16 8 O -0.61 -19.71 17.64 -37.39 -0.66 -20.37 16 9 N -0.62 -8.99 2.95 -157.99 -0.47 -9.46 16 10 C 0.11 1.34 4.87 -1.69 -0.01 1.33 16 11 C 0.12 1.08 5.25 -62.58 -0.33 0.75 16 12 H 0.14 1.13 8.03 -51.93 -0.42 0.71 16 13 C -0.15 -1.07 6.81 -22.28 -0.15 -1.22 16 14 C 0.13 1.26 5.25 -62.53 -0.33 0.94 16 15 H 0.14 1.36 8.05 -51.93 -0.42 0.94 16 16 C 0.07 0.59 4.23 -1.67 -0.01 0.58 16 17 N -0.61 -5.76 2.96 -159.11 -0.47 -6.23 16 18 C 0.58 6.20 7.86 -12.21 -0.10 6.10 16 19 O -0.53 -6.87 16.69 5.35 0.09 -6.78 16 20 C -0.12 -1.10 5.88 -104.89 -0.62 -1.71 16 21 C -0.03 -0.23 9.59 -39.20 -0.38 -0.61 16 22 C -0.13 -1.18 10.08 -39.37 -0.40 -1.57 16 23 C 0.27 3.35 10.27 -38.82 -0.40 2.95 16 24 C -0.09 -0.94 6.30 -104.38 -0.66 -1.60 16 25 C -0.10 -0.92 8.77 -39.23 -0.34 -1.26 16 26 C 0.09 1.19 7.74 35.93 0.28 1.47 16 27 O -0.47 -8.46 15.05 -56.57 -0.85 -9.31 16 28 O -0.62 -11.41 18.54 -56.57 -1.05 -12.46 16 29 H 0.09 1.09 7.61 -51.92 -0.40 0.69 16 30 H 0.08 1.10 7.79 -51.93 -0.40 0.70 16 31 H 0.09 0.52 8.14 -51.93 -0.42 0.10 16 32 H 0.10 0.73 8.14 -51.93 -0.42 0.30 16 33 H 0.09 0.88 6.86 -51.93 -0.36 0.52 16 34 H 0.09 0.51 6.89 -51.93 -0.36 0.15 16 35 H 0.17 1.15 7.65 -52.49 -0.40 0.75 16 36 H 0.17 1.20 8.06 -52.49 -0.42 0.78 16 37 H 0.19 1.36 2.78 -54.21 -0.15 1.21 16 38 H 0.07 0.84 8.14 -51.93 -0.42 0.42 16 39 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 40 H 0.34 5.36 9.30 45.56 0.42 5.79 16 LS Contribution 356.03 15.07 5.37 5.37 Total: -1.00 -38.89 356.03 -9.12 -48.01 By element: Atomic # 1 Polarization: 17.97 SS G_CDS: -4.59 Total: 13.38 kcal Atomic # 6 Polarization: 32.07 SS G_CDS: -4.23 Total: 27.84 kcal Atomic # 7 Polarization: -38.96 SS G_CDS: -0.38 Total: -39.35 kcal Atomic # 8 Polarization: -58.41 SS G_CDS: -2.68 Total: -61.09 kcal Atomic # 16 Polarization: 8.46 SS G_CDS: -2.60 Total: 5.86 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -38.89 -9.12 -48.01 kcal The number of atoms in the molecule is 40 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. REAL300032245386.mol2 41 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 191.150 kcal (2) G-P(sol) polarization free energy of solvation -38.888 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.263 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.118 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.006 kcal (6) G-S(sol) free energy of system = (1) + (5) 143.144 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.81 seconds