Wall clock time and date at job start Wed Jan 15 2020 14:31:20 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 C 2 2 C 1.53002 * 1 3 3 H 1.09008 * 109.47076 * 2 1 4 4 C 1.53004 * 109.47301 * 240.00368 * 2 1 3 5 5 N 1.46500 * 109.47494 * 184.99759 * 4 2 1 6 6 C 1.34767 * 120.00067 * 179.97438 * 5 4 2 7 7 O 1.21595 * 120.00185 * 0.02562 * 6 5 4 8 8 C 1.47510 * 119.99887 * 179.97438 * 6 5 4 9 9 N 1.31174 * 122.58200 * 359.71272 * 8 6 5 10 10 S 1.56195 * 108.93810 * 179.88786 * 9 8 6 11 11 N 1.69345 * 97.39818 * 0.32503 * 10 9 8 12 12 C 1.30920 * 106.29865 * 359.81169 * 11 10 9 13 13 O 1.35794 * 123.73889 * 179.97438 * 12 11 10 14 14 N 1.46499 * 109.47412 * 120.00463 * 2 1 3 15 15 C 1.34779 * 119.99872 * 275.00075 * 14 2 1 16 16 O 1.21551 * 119.99552 * 359.97438 * 15 14 2 17 17 C 1.47849 * 119.99845 * 180.02562 * 15 14 2 18 18 C 1.39717 * 120.13254 * 359.97438 * 17 15 14 19 19 C 1.38065 * 120.23604 * 179.97438 * 18 17 15 20 20 C 1.38136 * 120.26930 * 0.02562 * 19 18 17 21 21 C 1.39604 * 119.89228 * 0.02562 * 20 19 18 22 22 C 1.38845 * 120.25550 * 359.97438 * 21 20 19 23 Xx 1.57052 * 106.89823 * 179.97438 * 21 20 19 24 23 O 1.42002 * 126.47652 * 180.02562 * 23 21 20 25 24 O 1.42094 * 107.04969 * 359.97438 * 23 21 20 26 25 C 1.42637 * 108.81617 * 0.02562 * 25 23 21 27 26 H 1.08991 * 109.46822 * 299.99525 * 1 2 3 28 27 H 1.08994 * 109.47097 * 59.99842 * 1 2 3 29 28 H 1.09002 * 109.46653 * 179.97438 * 1 2 3 30 29 H 1.08997 * 109.46833 * 305.00066 * 4 2 1 31 30 H 1.09005 * 109.46855 * 64.99528 * 4 2 1 32 31 H 0.96999 * 119.99187 * 359.97438 * 5 4 2 33 32 H 0.96996 * 120.00292 * 94.99795 * 14 2 1 34 33 H 1.08004 * 119.87687 * 0.25836 * 18 17 15 35 34 H 1.08000 * 119.86060 * 179.97438 * 19 18 17 36 35 H 1.07997 * 120.19250 * 179.97438 * 22 21 20 37 36 H 0.96695 * 113.99960 * 179.97438 * 24 23 21 38 37 H 1.08996 * 109.50061 * 240.00539 * 26 25 23 39 38 H 1.09007 * 109.46299 * 119.96985 * 26 25 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 6 2.0401 -0.7212 -1.2493 5 7 3.5001 -0.8263 -1.1907 6 6 4.1730 -1.4290 -2.1908 7 8 3.5684 -1.8851 -3.1421 8 6 5.6432 -1.5343 -2.1320 9 7 6.3464 -1.0546 -1.1340 10 16 7.8592 -1.3422 -1.3954 11 7 7.6775 -2.1293 -2.8838 12 6 6.3929 -2.1462 -3.1361 13 8 5.8507 -2.6981 -4.2521 14 7 2.0184 -0.6907 1.1961 15 6 2.1471 -0.0184 2.3571 16 8 1.8584 1.1611 2.4116 17 6 2.6406 -0.7153 3.5641 18 6 2.9737 -2.0709 3.5043 19 6 3.4352 -2.7237 4.6300 20 6 3.5706 -2.0420 5.8238 21 6 3.2392 -0.6877 5.8931 22 6 2.7742 -0.0226 4.7665 23 8 3.3056 1.0756 7.8984 24 8 3.9822 -1.3623 8.0811 25 6 4.0370 -2.4738 7.1888 26 1 -0.3632 0.5137 0.8900 27 1 -0.3633 0.5138 -0.8899 28 1 -0.3633 -1.0277 -0.0005 29 1 1.6054 -1.7197 -1.2952 30 1 1.7516 -0.1582 -2.1370 31 1 3.9824 -0.4620 -0.4320 32 1 2.2491 -1.6318 1.1525 33 1 2.8742 -2.6088 2.5731 34 1 3.6906 -3.7717 4.5771 35 1 2.5177 1.0250 4.8214 36 1 3.5278 1.1588 8.8358 37 1 3.3908 -3.2697 7.5589 38 1 5.0624 -2.8380 7.1249 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=WATER REAL300032550204.mol2 39 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 14:31:20 Heat of formation + Delta-G solvation = 8.305689 kcal Electronic energy + Delta-G solvation = -29394.330661 eV Core-core repulsion = 24791.090870 eV Total energy + Delta-G solvation = -4603.239791 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 1.31 seconds Orbital eigenvalues (eV) -41.96392 -41.27127 -40.32453 -39.39617 -37.57187 -36.70236 -35.22936 -34.45232 -33.26236 -32.68187 -32.18177 -31.68707 -31.42907 -28.31531 -27.62411 -26.24461 -24.30139 -23.94757 -22.55332 -22.21319 -21.50678 -20.83379 -19.53224 -19.29598 -18.36239 -17.81164 -17.33650 -16.90110 -16.88262 -16.58200 -16.38483 -15.99823 -15.79943 -15.54832 -15.45714 -15.16670 -15.00127 -14.85029 -14.43266 -14.28876 -14.11548 -13.94200 -13.69496 -13.51147 -13.40070 -13.18538 -12.94521 -12.55365 -12.33791 -12.07819 -11.57381 -11.37247 -11.30865 -10.98353 -10.92349 -10.79772 -10.54949 -10.37059 -10.14477 -10.03679 -9.83963 -9.41666 -8.54020 -6.68843 -2.96708 -1.02571 -0.62379 -0.39001 0.79807 1.24801 1.34459 1.60252 1.65950 2.10319 2.16248 2.53679 2.59365 2.70427 3.16682 3.21348 3.34531 3.50564 3.72018 3.89532 4.04113 4.14309 4.14476 4.15350 4.22919 4.29217 4.33001 4.42382 4.57864 4.60237 4.66963 4.69515 4.79933 4.95370 4.96486 4.98675 5.24225 5.28671 5.41031 6.21249 6.23040 6.55841 6.88842 7.13809 7.20575 7.25153 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.010502 B = 0.002954 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2665.396803 B = 9477.283705 C =11192.545768 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.142 3.858 3 H 0.086 0.914 4 C 0.113 3.887 5 N -0.704 5.704 6 C 0.606 3.394 7 O -0.549 6.549 8 C -0.081 4.081 9 N -0.470 5.470 10 S 0.508 5.492 11 N -0.645 5.645 12 C 0.355 3.645 13 O -0.731 6.731 14 N -0.697 5.697 15 C 0.563 3.437 16 O -0.561 6.561 17 C -0.075 4.075 18 C -0.051 4.051 19 C -0.015 4.015 20 C -0.081 4.081 21 C 0.273 3.727 22 C -0.087 4.087 23 O -1.011 7.011 24 O -0.409 6.409 25 C 0.077 3.923 26 H 0.057 0.943 27 H 0.081 0.919 28 H 0.082 0.918 29 H 0.092 0.908 30 H 0.082 0.918 31 H 0.412 0.588 32 H 0.420 0.580 33 H 0.205 0.795 34 H 0.250 0.750 35 H 0.149 0.851 36 H 0.277 0.723 37 H 0.246 0.754 38 H 0.244 0.756 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.294 -10.045 15.827 20.923 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 C -0.214 4.214 2 C 0.038 3.962 3 H 0.104 0.896 4 C -0.010 4.010 5 N -0.359 5.359 6 C 0.388 3.612 7 O -0.425 6.425 8 C -0.270 4.270 9 N -0.320 5.320 10 S 0.547 5.453 11 N -0.518 5.518 12 C 0.138 3.862 13 O -0.643 6.643 14 N -0.351 5.351 15 C 0.349 3.651 16 O -0.439 6.439 17 C -0.078 4.078 18 C -0.069 4.069 19 C -0.031 4.031 20 C -0.082 4.082 21 C 0.261 3.739 22 C -0.105 4.105 23 O -0.827 6.827 24 O -0.350 6.350 25 C -0.005 4.005 26 H 0.076 0.924 27 H 0.100 0.900 28 H 0.101 0.899 29 H 0.110 0.890 30 H 0.100 0.900 31 H 0.249 0.751 32 H 0.259 0.741 33 H 0.222 0.778 34 H 0.266 0.734 35 H 0.167 0.833 36 H 0.105 0.895 37 H 0.259 0.741 38 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges -8.767 -9.098 15.153 19.729 hybrid contribution -0.747 1.121 0.755 1.544 sum -9.513 -7.977 15.908 20.179 Atomic orbital electron populations 1.22069 0.91872 1.04130 1.03324 1.21221 0.96208 0.97024 0.81757 0.89553 1.21862 0.78562 1.02659 0.97949 1.45594 1.07870 1.59445 1.23009 1.16842 0.83867 0.78051 0.82463 1.90804 1.68478 1.48748 1.34423 1.22584 0.97819 1.11208 0.95357 1.71972 1.11508 1.20450 1.28034 1.81087 1.04592 1.44820 1.14769 1.77108 1.20292 1.37330 1.17073 1.21201 0.86404 0.87181 0.91367 1.93858 1.77311 1.63221 1.29945 1.45813 1.66054 1.14991 1.08211 1.17979 0.77728 0.86027 0.83341 1.90887 1.50914 1.17091 1.85055 1.19788 1.03851 0.95040 0.89156 1.22416 0.91350 0.90626 1.02478 1.21705 0.93945 1.03217 0.84275 1.23092 0.98746 0.85274 1.01131 1.29272 1.07973 0.82672 0.53948 1.21530 0.96998 1.04289 0.87706 1.93464 1.93880 1.73990 1.21378 1.95400 1.35979 1.44237 1.59430 1.23171 0.99514 0.94027 0.83775 0.92398 0.90027 0.89886 0.88992 0.90007 0.75069 0.74099 0.77793 0.73368 0.83311 0.89532 0.74078 0.74353 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 C -0.16 -1.68 9.48 71.98 0.68 -1.00 16 2 C 0.14 1.95 2.73 44.99 0.12 2.07 16 3 H 0.09 1.54 7.58 -2.38 -0.02 1.52 16 4 C 0.11 2.10 5.23 86.38 0.45 2.56 16 5 N -0.70 -18.71 5.38 -466.29 -2.51 -21.22 16 6 C 0.61 25.35 7.81 86.69 0.68 26.02 16 7 O -0.55 -28.01 15.72 13.47 0.21 -27.80 16 8 C -0.08 -3.79 6.69 41.98 0.28 -3.51 16 9 N -0.47 -17.94 10.83 -77.89 -0.84 -18.78 16 10 S 0.51 19.08 24.20 -56.49 -1.37 17.71 16 11 N -0.64 -34.53 12.18 -177.22 -2.16 -36.68 16 12 C 0.35 21.04 8.19 85.12 0.70 21.74 16 13 O -0.73 -52.57 17.64 -73.75 -1.30 -53.87 16 14 N -0.70 -6.84 4.47 -445.38 -1.99 -8.83 16 15 C 0.56 8.41 7.74 86.79 0.67 9.08 16 16 O -0.56 -14.14 16.01 -3.88 -0.06 -14.20 16 17 C -0.07 -0.72 5.87 -20.09 -0.12 -0.84 16 18 C -0.05 0.11 9.54 22.59 0.22 0.33 16 19 C -0.01 0.11 10.02 22.20 0.22 0.33 16 20 C -0.08 -0.20 6.31 -19.60 -0.12 -0.33 16 21 C 0.27 5.19 10.26 22.75 0.23 5.42 16 22 C -0.09 -1.58 9.64 22.70 0.22 -1.36 16 23 O -1.01 -57.16 18.54 -128.57 -2.38 -59.55 16 24 O -0.41 -10.41 15.05 -128.57 -1.93 -12.35 16 25 C 0.08 0.11 7.74 71.19 0.55 0.66 16 26 H 0.06 0.79 8.14 -2.39 -0.02 0.77 16 27 H 0.08 0.82 8.14 -2.39 -0.02 0.80 16 28 H 0.08 0.61 8.14 -2.39 -0.02 0.59 16 29 H 0.09 1.51 8.14 -2.39 -0.02 1.49 16 30 H 0.08 1.71 8.14 -2.38 -0.02 1.69 16 31 H 0.41 9.59 7.63 -92.71 -0.71 8.88 16 32 H 0.42 1.36 6.63 -92.71 -0.61 0.75 16 33 H 0.21 -1.89 6.39 -2.91 -0.02 -1.91 16 34 H 0.25 -4.78 8.06 -2.91 -0.02 -4.80 16 35 H 0.15 3.88 7.65 -2.91 -0.02 3.85 16 36 H 0.28 15.20 9.30 -74.06 -0.69 14.51 16 37 H 0.25 -2.29 8.14 -2.39 -0.02 -2.31 16 38 H 0.24 -2.03 8.14 -2.38 -0.02 -2.05 16 Total: -1.00 -138.83 357.51 -11.79 -150.62 By element: Atomic # 1 Polarization: 26.02 SS G_CDS: -2.23 Total: 23.79 kcal Atomic # 6 Polarization: 56.39 SS G_CDS: 4.78 Total: 61.17 kcal Atomic # 7 Polarization: -78.02 SS G_CDS: -7.50 Total: -85.52 kcal Atomic # 8 Polarization: -162.30 SS G_CDS: -5.47 Total: -167.77 kcal Atomic # 16 Polarization: 19.08 SS G_CDS: -1.37 Total: 17.71 kcal Total: -138.83 -11.79 -150.62 kcal The number of atoms in the molecule is 38 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. REAL300032550204.mol2 39 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 158.921 kcal (2) G-P(sol) polarization free energy of solvation -138.830 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 20.091 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.785 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.615 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.306 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.31 seconds