Wall clock time and date at job start Wed Jan 15 2020 15:16:10 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 1.52997 * 1 3 3 N 1.46506 * 109.47225 * 2 1 4 4 C 1.34779 * 119.99452 * 273.36505 * 3 2 1 5 5 O 1.21594 * 119.99468 * 186.05812 * 4 3 2 6 6 C 1.47508 * 120.00451 * 6.06039 * 4 3 2 7 7 N 1.31171 * 122.58208 * 6.24207 * 6 4 3 8 8 S 1.56192 * 108.93867 * 179.88874 * 7 6 4 9 9 N 1.69339 * 97.39885 * 0.33081 * 8 7 6 10 10 C 1.30927 * 106.29839 * 359.80835 * 9 8 7 11 11 O 1.35787 * 123.73627 * 179.97438 * 10 9 8 12 12 C 1.46495 * 120.00365 * 93.36351 * 3 2 1 13 13 C 1.53942 * 113.84184 * 141.35172 * 12 3 2 14 14 N 1.47583 * 86.11370 * 90.75184 * 13 12 3 15 15 C 1.34771 * 134.48971 * 204.63731 * 14 13 12 16 16 O 1.21523 * 120.00105 * 175.04994 * 15 14 13 17 17 C 1.48097 * 120.00378 * 355.04610 * 15 14 13 18 18 C 1.39558 * 119.96579 * 352.85015 * 17 15 14 19 19 C 1.37940 * 119.91252 * 179.97438 * 18 17 15 20 20 C 1.39092 * 119.90731 * 359.97438 * 19 18 17 21 21 C 1.39433 * 120.34692 * 0.02562 * 20 19 18 22 22 C 1.37899 * 119.80168 * 359.71645 * 21 20 19 23 23 C 1.50542 * 107.92796 * 180.02562 * 21 20 19 24 24 O 1.42648 * 109.35192 * 359.97438 * 23 21 20 25 Xx 1.42097 * 108.78416 * 0.02562 * 24 23 21 26 25 O 1.41997 * 126.46990 * 179.97438 * 25 24 23 27 26 C 1.47575 * 91.01433 * 24.64130 * 14 13 12 28 27 H 1.09003 * 109.46943 * 180.02562 * 1 2 3 29 28 H 1.09003 * 109.47029 * 299.99930 * 1 2 3 30 29 H 1.09003 * 109.47088 * 60.00259 * 1 2 3 31 30 H 1.09003 * 109.47029 * 240.00070 * 2 1 3 32 31 H 1.08998 * 109.47543 * 120.00294 * 2 1 3 33 32 H 1.09004 * 112.93920 * 9.66418 * 12 3 2 34 33 H 1.08993 * 113.76993 * 205.05272 * 13 12 3 35 34 H 1.08999 * 113.77061 * 336.45254 * 13 12 3 36 35 H 1.08002 * 120.04092 * 359.97438 * 18 17 15 37 36 H 1.08002 * 120.04324 * 179.97438 * 19 18 17 38 37 H 1.08002 * 120.02281 * 180.30064 * 22 21 20 39 38 H 1.08995 * 109.50566 * 119.97882 * 23 21 20 40 39 H 1.08997 * 109.50189 * 240.05735 * 23 21 20 41 40 H 0.96696 * 114.00703 * 359.97438 * 26 25 24 42 41 H 1.09003 * 113.76848 * 221.05520 * 27 14 13 43 42 H 1.09003 * 113.77331 * 89.66208 * 27 14 13 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 7 2.0184 1.3813 0.0000 4 6 2.1784 2.0393 -1.1653 5 8 2.6864 3.1440 -1.1747 6 6 1.7371 1.4196 -2.4290 7 7 1.0770 0.2868 -2.4675 8 16 0.7701 -0.0708 -3.9566 9 7 1.5159 1.2757 -4.6624 10 6 1.9950 1.9899 -3.6752 11 8 2.6687 3.1564 -3.8459 12 6 2.3327 2.0471 1.2665 13 6 3.5809 2.9459 1.2038 14 7 2.6552 4.0345 0.8350 15 6 2.7824 5.1947 0.1611 16 8 1.8011 5.8723 -0.0727 17 6 4.1180 5.6439 -0.2946 18 6 5.2603 4.9463 0.1005 19 6 6.5038 5.3654 -0.3250 20 6 6.6156 6.4818 -1.1470 21 6 5.4766 7.1814 -1.5438 22 6 4.2325 6.7603 -1.1235 23 6 5.9164 8.3250 -2.4185 24 8 7.3373 8.3055 -2.5430 25 8 9.2119 6.8410 -1.6627 26 6 1.5345 3.3424 1.5005 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3633 0.5138 0.8900 29 1 -0.3633 0.5138 -0.8900 30 1 1.8933 -0.5138 -0.8900 31 1 1.8934 -0.5139 0.8899 32 1 2.3242 1.3665 2.1178 33 1 4.0670 3.0905 2.1686 34 1 4.2783 2.6747 0.4112 35 1 5.1709 4.0795 0.7385 36 1 7.3892 4.8273 -0.0202 37 1 3.3475 7.2966 -1.4327 38 1 5.4630 8.2243 -3.4045 39 1 5.6044 9.2677 -1.9690 40 1 9.8235 7.4167 -2.1417 41 1 0.5979 3.3879 0.9447 42 1 1.4194 3.6036 2.5525 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032991837.mol2 43 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 15:16:10 Heat of formation + Delta-G solvation = 112.107878 kcal Electronic energy + Delta-G solvation = -35492.937321 eV Core-core repulsion = 30610.434971 eV Total energy + Delta-G solvation = -4882.502349 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 3.74 seconds Orbital eigenvalues (eV) -42.40756 -41.35966 -40.42734 -39.23655 -37.98176 -36.67709 -36.26356 -34.49386 -33.31708 -32.80501 -32.64141 -32.13779 -31.21583 -29.68405 -27.66407 -27.25829 -26.55025 -24.94571 -24.17887 -23.49866 -22.97404 -21.32456 -20.50987 -19.91365 -19.36577 -18.47052 -17.99851 -17.63247 -17.08568 -16.86902 -16.68176 -16.43090 -16.13978 -16.10411 -15.90238 -15.68585 -15.43810 -15.26290 -15.09083 -14.82355 -14.70889 -14.58777 -14.38479 -14.18383 -13.91623 -13.37720 -13.34062 -13.24897 -13.06804 -12.72727 -12.62910 -12.59313 -12.13294 -11.94350 -11.74096 -11.66821 -11.11939 -11.09327 -11.00282 -10.84222 -10.72243 -10.43996 -10.25503 -10.11069 -9.80203 -9.70834 -9.33421 -8.50462 -7.01834 -3.16439 -1.00493 -0.49189 -0.32565 0.86648 1.36607 1.37416 1.65612 1.69459 2.04301 2.37249 2.57060 2.76056 2.81788 3.08940 3.23886 3.41354 3.49953 3.63863 3.83795 4.02102 4.14159 4.19723 4.22334 4.29772 4.34804 4.37172 4.43337 4.47288 4.51862 4.54944 4.62406 4.65224 4.67711 4.71717 4.77594 4.81509 4.86934 5.05431 5.10756 5.25449 5.27353 5.56932 5.86561 6.21616 6.22704 6.49234 6.68840 7.09008 7.16859 7.35198 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.010829 B = 0.003479 C = 0.002990 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2585.077700 B = 8047.153955 C = 9361.772636 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C 0.115 3.885 3 N -0.586 5.586 4 C 0.594 3.406 5 O -0.518 6.518 6 C -0.082 4.082 7 N -0.441 5.441 8 S 0.462 5.538 9 N -0.653 5.653 10 C 0.355 3.645 11 O -0.730 6.730 12 C 0.124 3.876 13 C 0.075 3.925 14 N -0.613 5.613 15 C 0.599 3.401 16 O -0.594 6.594 17 C -0.090 4.090 18 C -0.034 4.034 19 C -0.101 4.101 20 C 0.279 3.721 21 C -0.081 4.081 22 C -0.043 4.043 23 C 0.084 3.916 24 O -0.513 6.513 25 O -0.645 6.645 26 C 0.089 3.911 27 H 0.078 0.922 28 H 0.063 0.937 29 H 0.023 0.977 30 H 0.071 0.929 31 H 0.124 0.876 32 H 0.188 0.812 33 H 0.166 0.834 34 H 0.079 0.921 35 H 0.215 0.785 36 H 0.213 0.787 37 H 0.168 0.832 38 H 0.072 0.928 39 H 0.096 0.904 40 H 0.353 0.647 41 H 0.043 0.957 42 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.046 -9.213 22.780 24.594 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 -0.210 4.210 2 C -0.007 4.007 3 N -0.320 5.320 4 C 0.378 3.622 5 O -0.392 6.392 6 C -0.271 4.271 7 N -0.289 5.289 8 S 0.502 5.498 9 N -0.526 5.526 10 C 0.139 3.861 11 O -0.643 6.643 12 C 0.020 3.980 13 C -0.046 4.046 14 N -0.345 5.345 15 C 0.390 3.610 16 O -0.477 6.477 17 C -0.093 4.093 18 C -0.051 4.051 19 C -0.118 4.118 20 C 0.269 3.731 21 C -0.082 4.082 22 C -0.062 4.062 23 C 0.003 3.997 24 O -0.457 6.457 25 O -0.478 6.478 26 C -0.033 4.033 27 H 0.097 0.903 28 H 0.082 0.918 29 H 0.042 0.958 30 H 0.089 0.911 31 H 0.142 0.858 32 H 0.205 0.795 33 H 0.183 0.817 34 H 0.098 0.902 35 H 0.231 0.769 36 H 0.230 0.770 37 H 0.185 0.815 38 H 0.090 0.910 39 H 0.113 0.887 40 H 0.189 0.811 41 H 0.062 0.938 42 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges -2.164 -9.550 21.917 24.005 hybrid contribution 1.419 2.404 -1.425 3.134 sum -0.745 -7.146 20.492 21.714 Atomic orbital electron populations 1.22039 0.95978 1.02468 1.00508 1.21896 0.94820 0.79844 1.04107 1.47631 1.65592 1.15223 1.03582 1.17024 0.78761 0.84269 0.82189 1.90743 1.42802 1.19871 1.85775 1.22826 1.10104 0.95707 0.98512 1.72795 1.14747 1.15893 1.25510 1.81196 1.50354 1.27664 0.90567 1.77111 1.33499 1.12821 1.29137 1.21270 0.87212 0.90785 0.86872 1.93847 1.56170 1.22668 1.91571 1.22936 0.93959 0.94171 0.86899 1.24301 0.94998 0.82245 1.03093 1.49489 1.15284 1.17972 1.51708 1.17274 0.86917 0.79773 0.77050 1.90714 1.40673 1.57406 1.58864 1.20397 0.95445 0.95333 0.98141 1.22230 0.85020 0.99132 0.98749 1.22070 1.00926 0.93274 0.95559 1.30589 0.48699 0.95311 0.98540 1.22698 0.87850 0.98299 0.99325 1.21048 0.94616 0.95968 0.94568 1.20813 0.88099 0.93915 0.96908 1.94941 1.14941 1.57989 1.77865 1.93450 1.27520 1.52821 1.74012 1.24045 0.91135 0.88793 0.99357 0.90292 0.91833 0.95836 0.91059 0.85828 0.79541 0.81659 0.90232 0.76897 0.77017 0.81484 0.91007 0.88667 0.81102 0.93801 0.83666 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.15 -3.06 9.59 71.98 0.69 -2.37 16 2 C 0.12 2.25 5.70 86.38 0.49 2.74 16 3 N -0.59 -14.59 2.73 -807.32 -2.21 -16.80 16 4 C 0.59 24.34 7.16 86.69 0.62 24.96 16 5 O -0.52 -23.93 9.48 13.28 0.13 -23.80 16 6 C -0.08 -4.00 6.38 41.98 0.27 -3.73 16 7 N -0.44 -17.45 5.57 -77.91 -0.43 -17.89 16 8 S 0.46 18.78 24.20 -56.49 -1.37 17.42 16 9 N -0.65 -37.27 12.18 -177.22 -2.16 -39.42 16 10 C 0.36 21.90 8.18 85.12 0.70 22.60 16 11 O -0.73 -53.82 17.66 -73.87 -1.30 -55.13 16 12 C 0.12 1.65 4.72 46.75 0.22 1.87 16 13 C 0.08 1.00 5.15 86.48 0.45 1.44 16 14 N -0.61 -15.42 2.03 -840.43 -1.70 -17.12 16 15 C 0.60 20.99 5.83 86.86 0.51 21.50 16 16 O -0.59 -26.41 17.09 -3.79 -0.06 -26.47 16 17 C -0.09 -2.75 5.68 -20.03 -0.11 -2.87 16 18 C -0.03 -0.72 9.07 22.52 0.20 -0.52 16 19 C -0.10 -2.18 10.08 22.40 0.23 -1.96 16 20 C 0.28 8.67 10.27 22.76 0.23 8.90 16 21 C -0.08 -2.58 6.30 -19.71 -0.12 -2.70 16 22 C -0.04 -1.40 9.58 22.50 0.22 -1.18 16 23 C 0.08 2.85 7.74 71.19 0.55 3.40 16 24 O -0.51 -21.92 15.05 -128.57 -1.94 -23.86 16 25 O -0.65 -26.24 18.54 -128.57 -2.38 -28.62 16 26 C 0.09 1.63 8.32 86.48 0.72 2.35 16 27 H 0.08 1.28 8.14 -2.39 -0.02 1.26 16 28 H 0.06 1.04 8.14 -2.39 -0.02 1.02 16 29 H 0.02 0.68 6.33 -2.39 -0.02 0.67 16 30 H 0.07 1.84 5.74 -2.39 -0.01 1.82 16 31 H 0.12 1.09 7.90 -2.39 -0.02 1.07 16 32 H 0.19 0.09 7.93 -2.39 -0.02 0.07 16 33 H 0.17 0.08 8.06 -2.39 -0.02 0.06 16 34 H 0.08 1.44 6.02 -2.39 -0.01 1.42 16 35 H 0.21 2.69 4.07 -2.91 -0.01 2.67 16 36 H 0.21 2.94 8.06 -2.91 -0.02 2.92 16 37 H 0.17 5.54 7.66 -2.91 -0.02 5.52 16 38 H 0.07 2.43 8.14 -2.39 -0.02 2.41 16 39 H 0.10 2.70 8.14 -2.39 -0.02 2.68 16 40 H 0.35 12.45 9.30 -74.06 -0.69 11.77 16 41 H 0.04 1.19 8.14 -2.39 -0.02 1.17 16 42 H 0.15 1.23 8.14 -2.39 -0.02 1.21 16 Total: -1.00 -110.96 364.19 -8.54 -119.50 By element: Atomic # 1 Polarization: 38.72 SS G_CDS: -0.96 Total: 37.76 kcal Atomic # 6 Polarization: 68.59 SS G_CDS: 5.85 Total: 74.44 kcal Atomic # 7 Polarization: -84.73 SS G_CDS: -6.50 Total: -91.23 kcal Atomic # 8 Polarization: -152.32 SS G_CDS: -5.56 Total: -157.88 kcal Atomic # 16 Polarization: 18.78 SS G_CDS: -1.37 Total: 17.42 kcal Total: -110.96 -8.54 -119.50 kcal The number of atoms in the molecule is 42 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. REAL300032991837.mol2 43 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 231.607 kcal (2) G-P(sol) polarization free energy of solvation -110.956 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.651 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.543 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.499 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.108 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.74 seconds