Wall clock time and date at job start Mon Jan 13 2020 22:39:08 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 O 2 2 C 1.21918 * 1 3 3 O 1.21927 * 119.99999 * 2 1 4 4 C 1.50702 * 120.00208 * 179.97438 * 2 1 3 5 5 C 1.50701 * 109.23666 * 359.97438 * 4 2 1 6 6 O 1.21292 * 119.99871 * 119.96118 * 5 4 2 7 7 N 1.34773 * 120.00501 * 299.96469 * 5 4 2 8 8 C 1.46924 * 120.63013 * 358.83937 * 7 5 4 9 9 C 1.53191 * 108.77701 * 126.41402 * 8 7 5 10 10 C 1.53043 * 109.31187 * 54.63852 * 9 8 7 11 11 C 1.53044 * 109.53705 * 298.63563 * 10 9 8 12 Xx 1.57000 * 109.49772 * 181.31610 * 11 10 9 13 12 O 1.41996 * 120.00091 * 60.00154 * 12 11 10 14 13 O 1.42002 * 119.99750 * 240.00148 * 12 11 10 15 14 C 1.46928 * 120.63343 * 178.86524 * 7 5 4 16 15 C 1.52584 * 109.24445 * 119.44072 * 4 2 1 17 16 C 1.52967 * 110.02215 * 190.29056 * 16 4 2 18 17 S 1.81661 * 108.97717 * 296.32116 * 17 16 4 19 18 O 1.42104 * 108.66199 * 299.97097 * 18 17 16 20 19 O 1.42098 * 108.74856 * 168.66277 * 18 17 16 21 20 C 1.81663 * 101.30920 * 54.29757 * 18 17 16 22 21 C 1.52592 * 109.24115 * 240.56010 * 4 2 1 23 22 H 1.09000 * 109.58756 * 6.62861 * 8 7 5 24 23 H 1.08999 * 109.59339 * 246.20350 * 8 7 5 25 24 H 1.09003 * 109.50032 * 294.69102 * 9 8 7 26 25 H 1.09000 * 109.49861 * 174.58597 * 9 8 7 27 26 H 1.08993 * 109.46513 * 178.62042 * 10 9 8 28 27 H 1.08999 * 109.46123 * 58.65496 * 10 9 8 29 28 H 1.08998 * 109.50072 * 301.38487 * 11 10 9 30 29 H 0.96703 * 114.00191 * 359.97438 * 13 12 11 31 30 H 0.96701 * 114.00231 * 180.02562 * 14 12 11 32 31 H 1.09002 * 109.58854 * 113.79402 * 15 7 5 33 32 H 1.09005 * 109.58674 * 353.37455 * 15 7 5 34 33 H 1.08996 * 109.38291 * 310.40580 * 16 4 2 35 34 H 1.08998 * 109.38331 * 70.09340 * 16 4 2 36 35 H 1.08998 * 109.56098 * 176.46917 * 17 16 4 37 36 H 1.09008 * 109.56371 * 56.17330 * 17 16 4 38 37 H 1.09002 * 109.55624 * 185.84587 * 21 18 17 39 38 H 1.09005 * 109.54778 * 65.55960 * 21 18 17 40 39 H 1.09003 * 109.38417 * 289.90884 * 22 4 2 41 40 H 1.08999 * 109.38597 * 49.69939 * 22 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9888 -2.4466 0.0017 6 8 0.9898 -3.2490 -0.9078 7 7 0.1076 -2.5758 1.0133 8 6 0.1107 -1.6264 2.1346 9 6 -1.3006 -1.0541 2.3001 10 6 -2.2985 -2.2043 2.4532 11 6 -2.2744 -3.0738 1.1940 12 8 -4.6977 -3.9299 1.5182 13 8 -2.8949 -5.5871 1.2882 14 6 -0.8741 -3.6690 1.0159 15 6 2.8374 -1.3871 -1.2539 16 6 3.4098 -2.7977 -1.4042 17 16 4.5091 -3.1419 0.0005 18 8 5.5604 -2.1859 0.0000 19 8 4.8283 -4.5266 0.0020 20 6 3.4105 -2.7969 1.4055 21 6 2.8374 -1.3859 1.2553 22 1 0.8110 -0.8174 1.9266 23 1 0.4056 -2.1416 3.0488 24 1 -1.5588 -0.4630 1.4214 25 1 -1.3351 -0.4220 3.1874 26 1 -3.3003 -1.7994 2.5956 27 1 -2.0252 -2.8095 3.3176 28 1 -2.5239 -2.4638 0.3258 29 1 -4.8917 -2.9828 1.5396 30 1 -3.6110 -6.2296 1.3855 31 1 -0.6595 -4.3508 1.8389 32 1 -0.8236 -4.2078 0.0697 33 1 2.2308 -1.1489 -2.1276 34 1 3.6554 -0.6708 -1.1770 35 1 3.9741 -2.8654 -2.3342 36 1 2.5957 -3.5225 -1.4165 37 1 3.9753 -2.8641 2.3354 38 1 2.5964 -3.5218 1.4185 39 1 3.6554 -0.6696 1.1777 40 1 2.2303 -1.1487 2.1289 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850833.mol2 41 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 22:39:08 Heat of formation + Delta-G solvation = -166.133880 kcal Electronic energy + Delta-G solvation = -30499.121862 eV Core-core repulsion = 26061.050377 eV Total energy + Delta-G solvation = -4438.071485 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.120 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -42.64937 -39.69647 -39.05166 -38.16416 -37.15038 -36.72155 -34.99798 -34.41203 -32.93378 -32.82432 -32.57924 -32.03427 -29.60972 -26.95759 -25.05359 -24.05738 -23.56859 -22.18731 -21.12937 -20.13849 -19.84606 -18.12886 -18.07371 -17.46518 -17.29564 -17.08457 -16.50711 -16.22854 -16.16712 -15.89291 -15.51034 -15.38803 -15.18602 -15.00178 -14.85337 -14.71133 -14.47187 -14.27127 -14.09333 -13.83045 -13.51921 -13.38247 -13.24386 -13.20936 -13.05670 -12.82123 -12.48191 -12.31617 -12.26443 -12.00852 -11.86991 -11.27703 -10.99032 -10.88381 -10.76055 -10.26938 -10.12358 -10.06517 -9.85391 -9.56735 -6.57905 -2.31214 -0.97284 1.20427 1.58548 1.64598 2.59608 2.71559 2.80647 2.84195 2.87345 3.16290 3.25095 3.45375 3.57155 3.59199 3.70172 3.70833 3.83347 3.98621 4.09942 4.10645 4.14075 4.32207 4.40281 4.44589 4.50288 4.51745 4.61257 4.66050 4.74720 4.82954 4.88113 4.94702 5.06292 5.22173 5.32240 5.90498 6.39479 6.77644 6.85868 7.96383 8.29893 Molecular weight = 321.12amu Principal moments of inertia in cm(-1) A = 0.016658 B = 0.005766 C = 0.004881 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1680.494505 B = 4854.666121 C = 5734.713812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.510 3.490 3 O -0.707 6.707 4 C -0.164 4.164 5 C 0.552 3.448 6 O -0.550 6.550 7 N -0.574 5.574 8 C 0.073 3.927 9 C -0.105 4.105 10 C -0.156 4.156 11 C 0.348 3.652 12 O -0.789 6.789 13 O -0.681 6.681 14 C 0.075 3.925 15 C -0.070 4.070 16 C -0.624 4.624 17 S 2.421 3.579 18 O -0.967 6.967 19 O -0.976 6.976 20 C -0.593 4.593 21 C -0.101 4.101 22 H 0.104 0.896 23 H 0.124 0.876 24 H 0.083 0.917 25 H 0.146 0.854 26 H 0.128 0.872 27 H 0.127 0.873 28 H 0.156 0.844 29 H 0.309 0.691 30 H 0.337 0.663 31 H 0.127 0.873 32 H 0.106 0.894 33 H 0.067 0.933 34 H 0.091 0.909 35 H 0.149 0.851 36 H 0.173 0.827 37 H 0.181 0.819 38 H 0.139 0.861 39 H 0.099 0.901 40 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.143 -1.714 8.260 9.003 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 -0.606 6.606 2 C 0.345 3.655 3 O -0.623 6.623 4 C -0.170 4.170 5 C 0.343 3.657 6 O -0.430 6.430 7 N -0.308 5.308 8 C -0.047 4.047 9 C -0.142 4.142 10 C -0.192 4.192 11 C 0.320 3.680 12 O -0.614 6.614 13 O -0.513 6.513 14 C -0.047 4.047 15 C -0.109 4.109 16 C -0.753 4.753 17 S 2.607 3.393 18 O -0.964 6.964 19 O -0.973 6.973 20 C -0.725 4.725 21 C -0.139 4.139 22 H 0.121 0.879 23 H 0.142 0.858 24 H 0.101 0.899 25 H 0.164 0.836 26 H 0.146 0.854 27 H 0.146 0.854 28 H 0.174 0.826 29 H 0.140 0.860 30 H 0.172 0.828 31 H 0.145 0.855 32 H 0.124 0.876 33 H 0.086 0.914 34 H 0.110 0.890 35 H 0.167 0.833 36 H 0.190 0.810 37 H 0.199 0.801 38 H 0.157 0.843 39 H 0.118 0.882 40 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 4.602 -2.308 7.680 9.246 hybrid contribution -1.853 -0.188 -0.664 1.977 sum 2.749 -2.496 7.016 7.938 Atomic orbital electron populations 1.90603 1.17513 1.90283 1.62204 1.17841 0.86052 0.85488 0.76110 1.90723 1.74298 1.34701 1.62538 1.22285 0.97525 0.98250 0.98908 1.20539 0.81235 0.84096 0.79853 1.90389 1.71682 1.45013 1.35931 1.48139 1.29785 1.29586 1.23251 1.22845 0.99905 0.93168 0.88828 1.22384 0.89757 0.94734 1.07338 1.23031 1.04830 0.95194 0.96187 1.32985 0.70349 0.60905 1.03733 1.94081 1.47272 1.21262 1.98818 1.93341 1.29479 1.29604 1.98858 1.22111 0.83115 0.90937 1.08492 1.20779 0.99255 0.94137 0.96768 1.30741 1.17582 1.07237 1.19743 1.07686 0.77612 0.73927 0.80088 1.93532 1.52831 1.63600 1.86486 1.93528 1.83745 1.33311 1.86732 1.30199 1.16316 1.05203 1.20739 1.21549 1.00809 0.94267 0.97259 0.87857 0.85844 0.89863 0.83610 0.85431 0.85441 0.82637 0.86021 0.82807 0.85484 0.87559 0.91407 0.89022 0.83326 0.81044 0.80144 0.84260 0.88230 0.85987 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.69 -33.23 13.06 19.06 0.25 -32.98 16 2 C 0.51 23.84 5.00 71.24 0.36 24.20 16 3 O -0.71 -38.90 17.76 19.03 0.34 -38.56 16 4 C -0.16 -5.87 0.42 -53.95 -0.02 -5.90 16 5 C 0.55 18.42 3.95 87.66 0.35 18.76 16 6 O -0.55 -20.15 12.36 -3.07 -0.04 -20.19 16 7 N -0.57 -14.97 2.73 -818.89 -2.23 -17.20 16 8 C 0.07 1.50 4.02 86.36 0.35 1.85 16 9 C -0.10 -1.82 5.84 30.67 0.18 -1.64 16 10 C -0.16 -2.32 5.69 30.62 0.17 -2.14 16 11 C 0.35 8.03 5.74 30.67 0.18 8.21 16 12 O -0.79 -32.57 17.73 -127.47 -2.26 -34.83 16 13 O -0.68 -26.99 16.73 -127.47 -2.13 -29.12 16 14 C 0.07 1.82 5.24 86.36 0.45 2.27 16 15 C -0.07 -2.50 4.30 30.44 0.13 -2.37 16 16 C -0.62 -18.44 5.98 71.97 0.43 -18.01 16 17 S 2.42 67.66 5.30 -56.49 -0.30 67.36 16 18 O -0.97 -32.18 17.94 -127.38 -2.28 -34.46 16 19 O -0.98 -32.06 18.11 -127.38 -2.31 -34.36 16 20 C -0.59 -12.79 6.07 71.99 0.44 -12.35 16 21 C -0.10 -2.76 4.14 30.47 0.13 -2.63 16 22 H 0.10 2.78 2.86 -2.39 -0.01 2.77 16 23 H 0.12 1.39 8.14 -2.39 -0.02 1.37 16 24 H 0.08 2.15 6.19 -2.39 -0.01 2.13 16 25 H 0.15 1.59 8.14 -2.39 -0.02 1.57 16 26 H 0.13 1.59 7.58 -2.39 -0.02 1.57 16 27 H 0.13 1.43 8.14 -2.39 -0.02 1.41 16 28 H 0.16 3.46 8.14 -2.39 -0.02 3.44 16 29 H 0.31 9.98 8.40 -74.06 -0.62 9.36 16 30 H 0.34 12.89 9.20 -74.06 -0.68 12.21 16 31 H 0.13 2.66 8.03 -2.39 -0.02 2.64 16 32 H 0.11 3.13 7.01 -2.38 -0.02 3.11 16 33 H 0.07 2.61 8.09 -2.39 -0.02 2.59 16 34 H 0.09 3.24 8.01 -2.39 -0.02 3.22 16 35 H 0.15 3.71 8.14 -2.39 -0.02 3.69 16 36 H 0.17 5.38 4.61 -32.50 -0.15 5.23 16 37 H 0.18 2.45 8.14 -2.39 -0.02 2.43 16 38 H 0.14 2.74 6.82 -2.39 -0.02 2.72 16 39 H 0.10 2.88 8.01 -2.39 -0.02 2.86 16 40 H 0.12 2.75 4.86 -2.39 -0.01 2.74 16 Total: -1.00 -87.49 316.64 -9.56 -97.05 By element: Atomic # 1 Polarization: 68.76 SS G_CDS: -1.73 Total: 67.03 kcal Atomic # 6 Polarization: 7.12 SS G_CDS: 3.13 Total: 10.26 kcal Atomic # 7 Polarization: -14.97 SS G_CDS: -2.23 Total: -17.20 kcal Atomic # 8 Polarization: -216.07 SS G_CDS: -8.43 Total: -224.50 kcal Atomic # 16 Polarization: 67.66 SS G_CDS: -0.30 Total: 67.36 kcal Total: -87.49 -9.56 -97.05 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. REAL300009850833.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 -69.080 kcal (2) G-P(sol) polarization free energy of solvation -87.490 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -156.570 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.564 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.054 kcal (6) G-S(sol) free energy of system = (1) + (5) -166.134 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds