Wall clock time and date at job start Fri Jan 17 2020 01:01:49 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 * 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 1.50708 * 1 3 3 C 1.33965 * 124.51412 * 2 1 4 4 C 1.50701 * 122.43402 * 0.04563 * 3 2 1 5 5 N 1.46901 * 109.47532 * 80.00067 * 4 3 2 6 6 H 1.00901 * 109.46797 * 300.00237 * 5 4 3 7 7 H 1.00896 * 109.46842 * 59.99376 * 5 4 3 8 8 C 1.46900 * 109.47355 * 179.97438 * 5 4 3 9 9 C 1.50699 * 109.46990 * 179.97438 * 8 5 4 10 10 C 1.38351 * 119.94188 * 269.72615 * 9 8 5 11 11 C 1.38386 * 120.24232 * 179.76902 * 10 9 8 12 12 C 1.37946 * 120.12597 * 0.50848 * 11 10 9 13 13 C 1.39413 * 119.87901 * 359.74579 * 12 11 10 14 Xx 1.56991 * 120.12584 * 179.97438 * 13 12 11 15 14 O 1.41997 * 120.00274 * 180.02562 * 14 13 12 16 15 O 1.42001 * 119.99977 * 0.02562 * 14 13 12 17 16 C 1.37995 * 119.93802 * 90.00208 * 9 8 5 18 17 C 1.37264 * 115.13043 * 180.02562 * 3 2 1 19 18 C 1.36965 * 113.27408 * 0.02562 * 18 3 2 20 19 C 1.41758 * 125.46797 * 179.97438 * 19 18 3 21 20 O 1.22500 * 120.00379 * 0.02562 * 20 19 18 22 21 O 1.22500 * 119.99868 * 179.97438 * 20 19 18 23 22 S 1.70609 * 124.51166 * 180.02562 * 2 1 3 24 23 H 1.08999 * 109.47199 * 179.97438 * 1 2 3 25 24 H 1.09006 * 109.46629 * 300.00237 * 1 2 3 26 25 H 1.09001 * 109.46921 * 59.99643 * 1 2 3 27 26 H 1.09001 * 109.47063 * 200.00204 * 4 3 2 28 27 H 1.08997 * 109.47309 * 319.99814 * 4 3 2 29 28 H 1.08996 * 109.46860 * 300.00221 * 8 5 4 30 29 H 1.09003 * 109.46650 * 60.00308 * 8 5 4 31 30 H 1.08002 * 119.87529 * 0.02562 * 10 9 8 32 31 H 1.08002 * 119.93679 * 180.23432 * 11 10 9 33 32 H 1.07995 * 120.06673 * 179.77519 * 12 11 10 34 33 H 0.96699 * 114.00253 * 180.02562 * 15 14 13 35 34 H 0.96701 * 114.00112 * 179.97438 * 16 14 13 36 35 H 1.08005 * 120.06128 * 359.95283 * 17 9 8 37 36 H 1.08001 * 123.36262 * 180.26153 * 18 3 2 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 1.5071 0.0000 0.0000 3 6 2.2661 1.1039 0.0000 4 6 1.6761 2.4905 0.0010 5 7 1.2639 2.8464 1.3654 6 1 0.5733 2.1867 1.6909 7 1 2.0665 2.8219 1.9763 8 6 0.6893 4.1984 1.3664 9 6 0.2659 4.5631 2.7660 10 6 -1.0165 4.2737 3.1970 11 6 -1.4103 4.6015 4.4825 12 6 -0.5285 5.2288 5.3380 13 6 0.7633 5.5276 4.9073 14 8 3.0863 6.5455 5.4343 15 8 1.3682 6.5843 7.1938 16 6 1.1562 5.1904 3.6134 17 6 3.6204 0.8801 -0.0006 18 6 3.9492 -0.4495 -0.0016 19 6 5.2675 -0.9709 -0.0028 20 8 6.2272 -0.2097 -0.0026 21 8 5.4469 -2.1827 -0.0032 22 16 2.4737 -1.4058 -0.0006 23 1 -0.3633 -1.0276 -0.0005 24 1 -0.3633 0.5139 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 2.4221 3.2031 -0.3507 27 1 0.8090 2.5169 -0.6590 28 1 1.4357 4.9106 1.0149 29 1 -0.1778 4.2250 0.7063 30 1 -1.7114 3.7863 2.5292 31 1 -2.4114 4.3699 4.8151 32 1 -0.8381 5.4875 6.3398 33 1 3.6333 6.9843 6.1001 34 1 2.0564 7.0199 7.7150 35 1 2.1559 5.4192 3.2746 36 1 4.3535 1.6732 0.0035 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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=WATER REAL300018536106.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 01:01:49 Heat of formation + Delta-G solvation = 81.104528 kcal Electronic energy + Delta-G solvation = -22142.549568 eV Core-core repulsion = 18455.760658 eV Total energy + Delta-G solvation = -3686.788910 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.098 amu Computer time = 0.71 seconds Orbital eigenvalues (eV) -42.02951 -40.61476 -39.81153 -38.17444 -35.06504 -33.74354 -33.21382 -32.85324 -32.61733 -32.24822 -29.78347 -27.45342 -26.20863 -24.48313 -24.01877 -22.93433 -21.40455 -20.02533 -19.31618 -18.29312 -18.02871 -17.51864 -17.37004 -16.87530 -16.63528 -15.97453 -15.78911 -15.67993 -15.59699 -15.18501 -14.89864 -14.69815 -14.51278 -14.40383 -14.07794 -13.69598 -13.63933 -13.26289 -12.84179 -12.81928 -12.68038 -12.60502 -11.62135 -11.39319 -11.28917 -10.84091 -10.76235 -10.57991 -10.45840 -10.29964 -10.10710 -9.68819 -9.50930 -6.68562 -2.84026 -0.75140 -0.57045 -0.33274 0.59712 0.87764 1.17197 1.62545 1.99591 2.52224 2.84114 3.09614 3.16612 3.33720 3.40575 3.43362 3.54877 3.67327 3.79715 3.81125 4.03891 4.12591 4.28472 4.39611 4.44346 4.51934 4.60984 4.65965 4.69872 4.75795 4.79500 4.85746 4.87531 4.99666 5.16926 5.18023 5.29897 5.59930 6.25071 6.43487 7.80355 8.05557 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.095 4.095 2 C -0.165 4.165 3 C -0.171 4.171 4 C 0.090 3.910 5 N -0.508 5.508 6 H 0.440 0.560 7 H 0.434 0.566 8 C 0.056 3.944 9 C -0.079 4.079 10 C -0.040 4.040 11 C -0.053 4.053 12 C -0.104 4.104 13 C 0.298 3.702 14 O -0.744 6.744 15 O -0.758 6.758 16 C -0.090 4.090 17 C -0.063 4.063 18 C -0.319 4.319 19 C 0.511 3.489 20 O -0.731 6.731 21 O -0.744 6.744 22 S 0.190 5.810 23 H 0.060 0.940 24 H 0.135 0.865 25 H 0.123 0.877 26 H 0.155 0.845 27 H 0.193 0.807 28 H 0.164 0.836 29 H 0.216 0.784 30 H 0.240 0.760 31 H 0.209 0.791 32 H 0.158 0.842 33 H 0.334 0.666 34 H 0.332 0.668 35 H 0.182 0.818 36 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -35.756 16.622 -2.664 39.521 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 -0.153 4.153 2 C -0.286 4.286 3 C -0.184 4.184 4 C -0.033 4.033 5 N 0.000 5.000 6 H 0.275 0.725 7 H 0.266 0.734 8 C -0.064 4.064 9 C -0.080 4.080 10 C -0.056 4.056 11 C -0.070 4.070 12 C -0.121 4.121 13 C 0.293 3.707 14 O -0.576 6.576 15 O -0.590 6.590 16 C -0.108 4.108 17 C -0.094 4.094 18 C -0.438 4.438 19 C 0.353 3.647 20 O -0.651 6.651 21 O -0.664 6.664 22 S 0.460 5.540 23 H 0.079 0.921 24 H 0.153 0.847 25 H 0.141 0.859 26 H 0.173 0.827 27 H 0.210 0.790 28 H 0.182 0.818 29 H 0.233 0.767 30 H 0.256 0.744 31 H 0.226 0.774 32 H 0.175 0.825 33 H 0.169 0.831 34 H 0.166 0.834 35 H 0.199 0.801 36 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges -36.693 14.365 -3.900 39.597 hybrid contribution 3.791 1.964 2.752 5.080 sum -32.902 16.328 -1.148 36.748 Atomic orbital electron populations 1.20885 0.82195 1.05360 1.06873 1.25076 1.03520 0.95802 1.04248 1.18301 0.89739 0.96711 1.13684 1.22248 1.07838 0.91346 0.81880 1.44405 1.21220 1.16816 1.17574 0.72463 0.73357 1.22938 1.08825 0.82311 0.92355 1.19886 0.92300 1.01138 0.94656 1.22652 0.94980 0.92582 0.95431 1.22043 0.99238 0.93807 0.91943 1.22367 0.87166 0.97375 1.05236 1.28744 0.71400 0.96187 0.74367 1.93306 1.42406 1.84172 1.37762 1.93365 1.37092 1.84195 1.44307 1.22111 1.05180 0.96805 0.86721 1.21025 0.97816 0.93764 0.96839 1.25541 1.00126 1.00623 1.17499 1.15751 0.87449 0.85605 0.75924 1.90745 1.46520 1.64433 1.63383 1.90777 1.90408 1.21693 1.63490 1.83765 0.94275 1.10360 1.65610 0.92100 0.84736 0.85914 0.82701 0.78976 0.81808 0.76722 0.74401 0.77425 0.82498 0.83084 0.83368 0.80082 0.83871 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.10 2.82 9.46 71.24 0.67 3.50 16 2 C -0.16 2.53 6.28 24.72 0.16 2.69 16 3 C -0.17 3.25 5.25 -21.07 -0.11 3.14 16 4 C 0.09 -3.83 5.20 85.56 0.44 -3.38 16 5 N -0.51 26.14 1.74 -521.99 -0.91 25.23 16 6 H 0.44 -24.99 7.40 -89.69 -0.66 -25.65 16 7 H 0.43 -20.89 8.66 -89.70 -0.78 -21.66 16 8 C 0.06 -3.07 5.50 85.56 0.47 -2.60 16 9 C -0.08 3.46 5.35 -19.90 -0.11 3.35 16 10 C -0.04 1.80 9.70 22.33 0.22 2.02 16 11 C -0.05 1.88 10.03 22.24 0.22 2.10 16 12 C -0.10 2.12 9.75 22.48 0.22 2.34 16 13 C 0.30 -3.97 9.80 22.83 0.22 -3.75 16 14 O -0.74 -9.92 17.25 -127.47 -2.20 -12.12 16 15 O -0.76 -11.95 17.25 -127.47 -2.20 -14.15 16 16 C -0.09 2.50 9.40 22.49 0.21 2.71 16 17 C -0.06 -0.15 9.70 21.74 0.21 0.06 16 18 C -0.32 -6.81 6.27 22.84 0.14 -6.67 16 19 C 0.51 22.72 7.85 68.69 0.54 23.26 16 20 O -0.73 -37.41 17.63 17.09 0.30 -37.11 16 21 O -0.74 -39.80 17.73 17.09 0.30 -39.50 16 22 S 0.19 1.46 22.73 -56.49 -1.28 0.18 16 23 H 0.06 -1.35 8.11 -2.39 -0.02 -1.37 16 24 H 0.13 -5.75 6.95 -2.38 -0.02 -5.77 16 25 H 0.12 -4.33 7.98 -2.39 -0.02 -4.35 16 26 H 0.16 -6.68 8.08 -2.39 -0.02 -6.70 16 27 H 0.19 -9.96 7.66 -2.39 -0.02 -9.98 16 28 H 0.16 -8.96 8.08 -2.39 -0.02 -8.98 16 29 H 0.22 -13.89 8.08 -2.39 -0.02 -13.91 16 30 H 0.24 -13.75 8.06 -2.91 -0.02 -13.78 16 31 H 0.21 -8.30 8.06 -2.91 -0.02 -8.32 16 32 H 0.16 -2.23 7.77 -2.91 -0.02 -2.25 16 33 H 0.33 4.18 8.90 -74.06 -0.66 3.52 16 34 H 0.33 4.62 8.90 -74.06 -0.66 3.96 16 35 H 0.18 -4.67 7.77 -2.91 -0.02 -4.69 16 36 H 0.14 0.44 8.02 -2.91 -0.02 0.42 16 Total: 0.00 -162.75 332.36 -5.47 -168.22 By element: Atomic # 1 Polarization: -116.51 SS G_CDS: -3.01 Total: -119.52 kcal Atomic # 6 Polarization: 25.25 SS G_CDS: 3.51 Total: 28.76 kcal Atomic # 7 Polarization: 26.14 SS G_CDS: -0.91 Total: 25.23 kcal Atomic # 8 Polarization: -99.08 SS G_CDS: -3.79 Total: -102.88 kcal Atomic # 16 Polarization: 1.46 SS G_CDS: -1.28 Total: 0.18 kcal Total: -162.75 -5.47 -168.22 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. REAL300018536106.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 249.326 kcal (2) G-P(sol) polarization free energy of solvation -162.747 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 86.579 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.475 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -168.221 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.105 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.71 seconds