Wall clock time and date at job start Wed Jan 15 2020 12:40:15 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 1.21555 * 1 3 3 N 1.34779 * 119.99918 * 2 1 4 4 C 1.46500 * 120.00171 * 359.97438 * 3 2 1 5 5 H 1.08995 * 112.84625 * 334.67169 * 4 3 2 6 6 C 1.53781 * 113.61444 * 105.86716 * 4 3 2 7 7 C 1.54049 * 86.98517 * 89.15937 * 6 4 3 8 8 H 1.09007 * 113.61682 * 139.97469 * 7 6 4 9 9 N 1.46499 * 113.69604 * 270.87358 * 7 6 4 10 10 C 1.34772 * 119.99992 * 252.53617 * 9 7 6 11 11 O 1.21593 * 120.00423 * 359.97438 * 10 9 7 12 12 C 1.47511 * 119.99661 * 179.97438 * 10 9 7 13 13 N 1.31169 * 122.58253 * 359.70536 * 12 10 9 14 14 S 1.56198 * 108.94032 * 179.85582 * 13 12 10 15 15 N 1.69344 * 97.39472 * 0.35497 * 14 13 12 16 16 C 1.30926 * 106.30188 * 359.79479 * 15 14 13 17 17 O 1.35787 * 123.73904 * 180.02562 * 16 15 14 18 18 C 1.53782 * 113.61390 * 203.47478 * 4 3 2 19 19 C 1.47858 * 119.99983 * 179.97438 * 2 1 3 20 20 C 1.39720 * 120.12643 * 180.35032 * 19 2 1 21 21 C 1.38071 * 120.22938 * 180.31659 * 20 19 2 22 22 C 1.38144 * 120.26587 * 359.63020 * 21 20 19 23 23 C 1.39593 * 119.89550 * 0.02562 * 22 21 20 24 24 C 1.38849 * 120.25890 * 0.03615 * 23 22 21 25 Xx 1.57059 * 106.89931 * 180.02562 * 23 22 21 26 25 O 1.41989 * 126.47685 * 179.97438 * 25 23 22 27 26 O 1.42094 * 107.04222 * 0.02562 * 25 23 22 28 27 C 1.42633 * 108.82232 * 359.97438 * 27 25 23 29 28 H 0.97004 * 119.99556 * 180.02562 * 3 2 1 30 29 H 1.08995 * 113.61439 * 203.66485 * 6 4 3 31 30 H 1.08999 * 113.61388 * 334.57149 * 6 4 3 32 31 H 0.96999 * 119.99486 * 72.52406 * 9 7 6 33 32 H 1.09001 * 113.61263 * 25.43376 * 18 4 3 34 33 H 1.08999 * 113.61549 * 156.33678 * 18 4 3 35 34 H 1.08004 * 119.88845 * 359.94603 * 20 19 2 36 35 H 1.07999 * 119.86198 * 179.64510 * 21 20 19 37 36 H 1.08002 * 120.19712 * 179.97438 * 24 23 22 38 37 H 0.96706 * 113.99834 * 179.97438 * 26 25 23 39 38 H 1.08997 * 109.49860 * 119.99454 * 28 27 25 40 39 H 1.09005 * 109.50168 * 240.01001 * 28 27 25 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 1.2156 0.0000 0.0000 3 7 1.8894 1.1672 0.0000 4 6 1.1570 2.4360 -0.0006 5 1 0.1593 2.3484 -0.4306 6 6 1.1821 3.1624 1.3546 7 6 2.4747 3.8471 0.8717 8 1 2.5403 4.8999 1.1468 9 7 3.6926 3.0985 1.1921 10 6 4.5225 3.5427 2.1566 11 8 4.2608 4.5651 2.7605 12 6 5.7485 2.7886 2.4795 13 7 6.0770 1.6776 1.8644 14 16 7.4266 1.1535 2.4507 15 7 7.6629 2.3853 3.5886 16 6 6.6444 3.1988 3.4663 17 8 6.4790 4.3182 4.2169 18 6 1.9685 3.6155 -0.5618 19 6 1.9548 -1.2805 0.0006 20 6 3.3520 -1.2836 0.0080 21 6 4.0446 -2.4780 0.0019 22 6 3.3616 -3.6788 -0.0038 23 6 1.9657 -3.6853 -0.0040 24 6 1.2604 -2.4893 0.0008 25 8 0.1805 -5.6721 -0.0121 26 8 2.6986 -5.9781 -0.0130 27 6 3.8301 -5.1097 -0.0094 28 1 2.8595 1.1672 -0.0004 29 1 0.3496 3.8515 1.4961 30 1 1.3305 2.4962 2.2044 31 1 3.9014 2.2830 0.7102 32 1 2.7513 3.3148 -1.2581 33 1 1.3506 4.4284 -0.9433 34 1 3.8923 -0.3484 0.0124 35 1 5.1245 -2.4735 0.0019 36 1 0.1804 -2.4954 0.0002 37 1 0.1104 -6.6367 -0.0166 38 1 4.4312 -5.2991 0.8799 39 1 4.4318 -5.2923 -0.8998 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300031910006.mol2 40 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 12:40:15 Heat of formation + Delta-G solvation = 43.405085 kcal Electronic energy + Delta-G solvation = -31483.445183 eV Core-core repulsion = 26753.501276 eV Total energy + Delta-G solvation = -4729.943907 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 3.29 seconds Orbital eigenvalues (eV) -42.21160 -41.42007 -40.60713 -39.67067 -38.68870 -36.70899 -35.22978 -34.75965 -33.76946 -32.96554 -32.16394 -31.97769 -31.70364 -28.01757 -27.45679 -26.75624 -25.42726 -23.98539 -23.92611 -22.56455 -21.60600 -21.16424 -20.59249 -19.49601 -19.04559 -18.34649 -17.66232 -17.37698 -17.03823 -16.59161 -16.56502 -16.48660 -16.02645 -15.94268 -15.67249 -15.50173 -15.29475 -15.03909 -15.02826 -14.71853 -14.45446 -14.30796 -14.07015 -13.57382 -13.51010 -13.41216 -13.20286 -12.98575 -12.50675 -12.31212 -11.89825 -11.60544 -11.53488 -11.38167 -11.27218 -10.94662 -10.93974 -10.81026 -10.49210 -10.31018 -10.08303 -10.06463 -9.82187 -9.42277 -8.48584 -6.67941 -2.99055 -1.05425 -0.64094 -0.36782 0.82506 1.19884 1.40724 1.56469 1.62343 2.06305 2.14630 2.54699 2.59007 2.69668 3.12982 3.17144 3.30703 3.38462 3.52583 3.66795 3.87614 3.93717 4.08947 4.15533 4.16134 4.16634 4.27041 4.30774 4.40119 4.54551 4.57977 4.67443 4.75821 4.79521 4.85410 4.95312 4.97241 4.97976 5.01766 5.25162 5.59859 6.12245 6.24834 6.58396 6.80156 7.18178 7.19202 7.27726 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.009202 B = 0.003418 C = 0.002600 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3042.117989 B = 8190.082747 C =10767.808253 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.558 6.558 2 C 0.564 3.436 3 N -0.687 5.687 4 C 0.118 3.882 5 H 0.114 0.886 6 C -0.166 4.166 7 C 0.100 3.900 8 H 0.090 0.910 9 N -0.685 5.685 10 C 0.605 3.395 11 O -0.554 6.554 12 C -0.090 4.090 13 N -0.459 5.459 14 S 0.540 5.460 15 N -0.652 5.652 16 C 0.353 3.647 17 O -0.738 6.738 18 C -0.121 4.121 19 C -0.079 4.079 20 C -0.056 4.056 21 C -0.015 4.015 22 C -0.079 4.079 23 C 0.273 3.727 24 C -0.085 4.085 25 O -1.004 7.004 26 O -0.407 6.407 27 C 0.078 3.922 28 H 0.408 0.592 29 H 0.119 0.881 30 H 0.054 0.946 31 H 0.407 0.593 32 H 0.101 0.899 33 H 0.141 0.859 34 H 0.196 0.804 35 H 0.250 0.750 36 H 0.152 0.848 37 H 0.278 0.722 38 H 0.244 0.756 39 H 0.248 0.752 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.251 -7.864 -17.279 19.260 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 -0.436 6.436 2 C 0.351 3.649 3 N -0.340 5.340 4 C 0.014 3.986 5 H 0.132 0.868 6 C -0.205 4.205 7 C -0.005 4.005 8 H 0.108 0.892 9 N -0.340 5.340 10 C 0.387 3.613 11 O -0.429 6.429 12 C -0.278 4.278 13 N -0.310 5.310 14 S 0.579 5.421 15 N -0.526 5.526 16 C 0.137 3.863 17 O -0.650 6.650 18 C -0.160 4.160 19 C -0.082 4.082 20 C -0.074 4.074 21 C -0.032 4.032 22 C -0.080 4.080 23 C 0.261 3.739 24 C -0.103 4.103 25 O -0.820 6.820 26 O -0.349 6.349 27 C -0.004 4.004 28 H 0.248 0.752 29 H 0.138 0.862 30 H 0.073 0.927 31 H 0.245 0.755 32 H 0.120 0.880 33 H 0.159 0.841 34 H 0.213 0.787 35 H 0.266 0.734 36 H 0.169 0.831 37 H 0.106 0.894 38 H 0.257 0.743 39 H 0.261 0.739 Dipole moment (debyes) X Y Z Total from point charges 2.960 -7.631 -16.925 18.800 hybrid contribution -1.807 -0.351 0.822 2.016 sum 1.153 -7.981 -16.103 18.009 Atomic orbital electron populations 1.90870 1.14853 1.87541 1.50352 1.17993 0.86757 0.83842 0.76301 1.45593 1.10461 1.04523 1.73450 1.22096 0.97694 0.81955 0.96888 0.86822 1.24046 0.98665 1.00172 0.97664 1.22248 0.83200 0.96904 0.98127 0.89201 1.45300 1.22544 1.28558 1.37621 1.17015 0.81329 0.83195 0.79728 1.90803 1.74268 1.25798 1.52043 1.22326 1.03331 0.97802 1.04339 1.71768 1.19005 1.12607 1.27606 1.80819 1.10533 1.28876 1.21844 1.77072 1.30744 1.14039 1.30748 1.21195 0.86136 0.90179 0.88790 1.93863 1.85859 1.27543 1.57750 1.23685 1.00119 0.97881 0.94280 1.19769 0.94401 0.88743 1.05307 1.22352 0.90566 1.02734 0.91743 1.21697 1.03965 0.84052 0.93449 1.23076 0.84601 1.01618 0.98725 1.29299 0.81799 0.52879 1.09924 1.21497 1.04743 0.86852 0.97240 1.93466 1.71688 1.16965 1.99882 1.95390 1.46378 1.64731 1.28360 1.23183 0.93695 0.82776 1.00751 0.75226 0.86238 0.92702 0.75473 0.88048 0.84127 0.78742 0.73363 0.83065 0.89364 0.74295 0.73898 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -0.56 -14.80 15.97 -3.89 -0.06 -14.86 16 2 C 0.56 9.69 7.77 86.79 0.67 10.36 16 3 N -0.69 -8.44 5.07 -442.89 -2.25 -10.68 16 4 C 0.12 1.61 4.30 45.52 0.20 1.81 16 5 H 0.11 1.64 7.50 -2.39 -0.02 1.62 16 6 C -0.17 -3.09 7.70 31.21 0.24 -2.85 16 7 C 0.10 2.07 4.33 45.61 0.20 2.26 16 8 H 0.09 2.30 7.46 -2.38 -0.02 2.28 16 9 N -0.68 -17.42 5.14 -442.78 -2.27 -19.69 16 10 C 0.60 24.99 7.81 86.69 0.68 25.66 16 11 O -0.55 -29.11 15.32 13.48 0.21 -28.91 16 12 C -0.09 -3.96 6.69 41.98 0.28 -3.68 16 13 N -0.46 -14.01 10.83 -77.88 -0.84 -14.85 16 14 S 0.54 16.32 24.20 -56.49 -1.37 14.96 16 15 N -0.65 -32.65 12.18 -177.20 -2.16 -34.81 16 16 C 0.35 20.18 8.19 85.12 0.70 20.88 16 17 O -0.74 -52.93 17.64 -73.67 -1.30 -54.23 16 18 C -0.12 -1.24 7.58 31.12 0.24 -1.01 16 19 C -0.08 -0.95 5.87 -20.09 -0.12 -1.06 16 20 C -0.06 -0.08 9.54 22.59 0.22 0.14 16 21 C -0.02 0.06 10.02 22.21 0.22 0.29 16 22 C -0.08 -0.33 6.31 -19.60 -0.12 -0.46 16 23 C 0.27 5.50 10.26 22.74 0.23 5.73 16 24 C -0.08 -1.66 9.64 22.70 0.22 -1.45 16 25 O -1.00 -56.74 18.54 -128.57 -2.38 -59.12 16 26 O -0.41 -10.59 15.05 -128.57 -1.93 -12.52 16 27 C 0.08 0.19 7.74 71.19 0.55 0.75 16 28 H 0.41 3.04 4.20 -92.71 -0.39 2.65 16 29 H 0.12 1.87 8.14 -2.39 -0.02 1.85 16 30 H 0.05 1.31 8.14 -2.39 -0.02 1.29 16 31 H 0.41 7.16 5.64 -92.71 -0.52 6.64 16 32 H 0.10 0.72 8.14 -2.39 -0.02 0.70 16 33 H 0.14 0.83 8.14 -2.39 -0.02 0.81 16 34 H 0.20 -0.75 6.39 -2.91 -0.02 -0.77 16 35 H 0.25 -3.97 8.06 -2.91 -0.02 -3.99 16 36 H 0.15 4.05 7.65 -2.91 -0.02 4.03 16 37 H 0.28 15.23 9.30 -74.05 -0.69 14.54 16 38 H 0.24 -1.73 8.14 -2.39 -0.02 -1.75 16 39 H 0.25 -2.08 8.14 -2.38 -0.02 -2.10 16 Total: -1.00 -137.76 358.73 -11.78 -149.54 By element: Atomic # 1 Polarization: 29.61 SS G_CDS: -1.82 Total: 27.80 kcal Atomic # 6 Polarization: 52.98 SS G_CDS: 4.40 Total: 57.38 kcal Atomic # 7 Polarization: -72.51 SS G_CDS: -7.52 Total: -80.04 kcal Atomic # 8 Polarization: -164.16 SS G_CDS: -5.47 Total: -169.64 kcal Atomic # 16 Polarization: 16.32 SS G_CDS: -1.37 Total: 14.96 kcal Total: -137.76 -11.78 -149.54 kcal The number of atoms in the molecule is 39 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. REAL300031910006.mol2 40 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 192.947 kcal (2) G-P(sol) polarization free energy of solvation -137.760 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 55.187 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.782 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -149.542 kcal (6) G-S(sol) free energy of system = (1) + (5) 43.405 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.29 seconds