Wall clock time and date at job start Wed Jan 15 2020 14:50:35 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 1.21280 * 1 3 3 C 1.50694 * 120.00503 * 2 1 4 4 C 1.53005 * 109.47291 * 359.97438 * 3 2 1 5 5 O 1.42666 * 109.50009 * 294.89768 * 4 3 2 6 Xx 1.42105 * 108.77966 * 240.01068 * 5 4 3 7 6 O 1.42003 * 126.47433 * 180.02562 * 6 5 4 8 7 C 1.57021 * 107.04692 * 359.97438 * 6 5 4 9 8 C 1.39087 * 132.97323 * 179.97438 * 8 6 5 10 9 C 1.38072 * 119.70949 * 180.02562 * 9 8 6 11 10 C 1.38394 * 120.05758 * 359.97438 * 10 9 8 12 11 C 1.38370 * 120.38166 * 359.97438 * 11 10 9 13 12 C 1.37973 * 120.07266 * 0.03072 * 12 11 10 14 13 N 1.34782 * 119.99350 * 179.97438 * 2 1 3 15 14 C 1.46496 * 120.00129 * 0.02562 * 14 2 1 16 15 C 1.53001 * 109.46867 * 174.87745 * 15 14 2 17 16 N 1.46502 * 115.55245 * 324.97751 * 16 15 14 18 17 C 1.34778 * 120.00181 * 270.35877 * 17 16 15 19 18 O 1.21600 * 119.99652 * 4.75823 * 18 17 16 20 19 C 1.47502 * 120.00074 * 184.76006 * 18 17 16 21 20 N 1.31171 * 122.58025 * 359.70569 * 20 18 17 22 21 S 1.56196 * 108.93700 * 179.88959 * 21 20 18 23 22 N 1.69343 * 97.39922 * 0.32797 * 22 21 20 24 23 C 1.30923 * 106.29529 * 359.81312 * 23 22 21 25 24 O 1.35795 * 123.73788 * 179.97438 * 24 23 22 26 25 C 1.53005 * 117.49810 * 179.30574 * 16 15 14 27 26 C 1.52999 * 60.03025 * 252.47909 * 26 16 15 28 27 H 1.09003 * 109.47393 * 119.99544 * 3 2 1 29 28 H 1.09004 * 109.47132 * 239.99933 * 3 2 1 30 29 H 1.08997 * 109.49473 * 54.92229 * 4 3 2 31 30 H 0.96698 * 114.00283 * 359.97438 * 7 6 5 32 31 H 1.07995 * 120.14623 * 0.04913 * 9 8 6 33 32 H 1.08003 * 119.96892 * 179.97438 * 10 9 8 34 33 H 1.07999 * 119.81035 * 179.97438 * 11 10 9 35 34 H 1.07997 * 119.96196 * 179.97438 * 12 11 10 36 35 H 0.96998 * 119.99470 * 180.02562 * 14 2 1 37 36 H 1.09006 * 109.47257 * 54.88418 * 15 14 2 38 37 H 1.08994 * 109.47387 * 294.88262 * 15 14 2 39 38 H 0.97000 * 119.99747 * 90.35652 * 17 16 15 40 39 H 1.08997 * 117.49718 * 359.97438 * 26 16 15 41 40 H 1.09002 * 117.49880 * 144.97404 * 26 16 15 42 41 H 1.09002 * 117.49911 * 107.50314 * 27 26 16 43 42 H 1.09000 * 117.49574 * 252.52026 * 27 26 16 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9722 2.4681 -0.0006 5 8 0.2329 2.4619 -1.2208 6 8 -0.0934 4.0789 -3.1479 7 6 1.4353 4.5359 -1.0061 8 6 2.0006 5.7982 -1.1526 9 6 2.8437 6.2881 -0.1751 10 6 3.1234 5.5251 0.9451 11 6 2.5619 4.2694 1.0946 12 6 1.7180 3.7694 0.1242 13 7 1.8866 -1.1673 0.0005 14 6 1.1540 -2.4360 0.0005 15 6 2.1432 -3.5961 -0.1276 16 7 3.3150 -3.3375 -0.9682 17 6 3.2696 -3.6050 -2.2883 18 8 2.2306 -3.9789 -2.7975 19 6 4.4803 -3.4443 -3.1154 20 7 5.6254 -3.0391 -2.6202 21 16 6.6835 -2.9858 -3.7679 22 7 5.6693 -3.4980 -5.0236 23 6 4.4941 -3.7056 -4.4851 24 8 3.4087 -4.1283 -5.1832 25 6 1.5713 -5.0152 -0.1302 26 6 2.3343 -4.5009 1.0921 27 1 2.5930 1.3628 0.8900 28 1 2.5931 1.3627 -0.8900 29 1 0.2867 2.3611 0.8400 30 1 -0.6755 3.4161 -3.5440 31 1 1.7807 6.3928 -2.0270 32 1 3.2853 7.2676 -0.2848 33 1 3.7837 5.9121 1.7071 34 1 2.7851 3.6796 1.9713 35 1 2.8566 -1.1673 0.0009 36 1 0.4606 -2.4552 -0.8404 37 1 0.5975 -2.5342 0.9325 38 1 4.1234 -2.9737 -0.5745 39 1 0.4903 -5.1223 -0.0402 40 1 2.0665 -5.7563 -0.7577 41 1 1.7553 -4.2698 1.9863 42 1 3.3318 -4.9035 1.2687 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 REAL300032632485.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 14:50:35 Heat of formation + Delta-G solvation = 42.290456 kcal Electronic energy + Delta-G solvation = -33256.854542 eV Core-core repulsion = 28371.324682 eV Total energy + Delta-G solvation = -4885.529860 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 = 14.22 seconds Orbital eigenvalues (eV) -41.62542 -41.21579 -40.60691 -39.82244 -38.21845 -36.84537 -35.29821 -35.03962 -33.68905 -32.80920 -32.62413 -32.19065 -31.82708 -31.32432 -28.19096 -27.36383 -25.33453 -23.79647 -23.60849 -23.12367 -22.21727 -21.34722 -20.89009 -20.75774 -19.50957 -18.81455 -18.32758 -17.87607 -17.38158 -17.20754 -16.71536 -16.55050 -16.46427 -16.04228 -15.91079 -15.62893 -15.42189 -15.26617 -15.10881 -14.98913 -14.81307 -14.70401 -14.27017 -14.11971 -13.96711 -13.68603 -13.64742 -13.45280 -12.88016 -12.62466 -12.47373 -12.44651 -12.42074 -11.96415 -11.43071 -11.29073 -11.12366 -11.05997 -11.01782 -10.94133 -10.68561 -10.61124 -10.36562 -10.26327 -10.15473 -9.91925 -9.83467 -8.60684 -6.87621 -2.84763 -0.59759 -0.46871 -0.31858 0.71704 1.28336 1.53470 1.56059 1.85516 2.06642 2.20011 2.45502 2.66319 2.76917 2.86270 3.35938 3.47562 3.60186 3.72053 3.73239 3.81558 3.85626 3.86533 3.92564 4.04692 4.12786 4.24056 4.31211 4.44774 4.51354 4.57360 4.59043 4.68462 4.70903 4.72470 4.74002 4.91650 4.96013 5.00349 5.17316 5.25867 5.30505 5.40528 5.52028 6.15012 6.43759 6.44779 6.53619 7.06381 7.17824 7.24112 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008219 B = 0.002647 C = 0.002329 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3405.778364 B =10575.013880 C =12021.314064 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.581 6.581 2 C 0.507 3.493 3 C -0.151 4.151 4 C 0.113 3.887 5 O -0.462 6.462 6 O -0.800 6.800 7 C 0.258 3.742 8 C -0.122 4.122 9 C -0.045 4.045 10 C -0.066 4.066 11 C -0.056 4.056 12 C -0.077 4.077 13 N -0.713 5.713 14 C 0.160 3.840 15 C 0.058 3.942 16 N -0.672 5.672 17 C 0.605 3.395 18 O -0.545 6.545 19 C -0.086 4.086 20 N -0.464 5.464 21 S 0.523 5.477 22 N -0.646 5.646 23 C 0.352 3.648 24 O -0.734 6.734 25 C -0.173 4.173 26 C -0.111 4.111 27 H 0.164 0.836 28 H 0.092 0.908 29 H 0.119 0.881 30 H 0.320 0.680 31 H 0.175 0.825 32 H 0.217 0.783 33 H 0.218 0.782 34 H 0.216 0.784 35 H 0.411 0.589 36 H 0.027 0.973 37 H 0.104 0.896 38 H 0.419 0.581 39 H 0.112 0.888 40 H 0.074 0.926 41 H 0.143 0.857 42 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.850 22.667 32.020 40.704 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 -0.461 6.461 2 C 0.295 3.705 3 C -0.190 4.190 4 C 0.049 3.951 5 O -0.409 6.409 6 O -0.628 6.628 7 C 0.251 3.749 8 C -0.140 4.140 9 C -0.061 4.061 10 C -0.082 4.082 11 C -0.073 4.073 12 C -0.078 4.078 13 N -0.366 5.366 14 C 0.034 3.966 15 C -0.030 4.030 16 N -0.327 5.327 17 C 0.387 3.613 18 O -0.420 6.420 19 C -0.275 4.275 20 N -0.314 5.314 21 S 0.562 5.438 22 N -0.519 5.519 23 C 0.136 3.864 24 O -0.647 6.647 25 C -0.211 4.211 26 C -0.148 4.148 27 H 0.182 0.818 28 H 0.111 0.889 29 H 0.135 0.865 30 H 0.152 0.848 31 H 0.192 0.808 32 H 0.234 0.766 33 H 0.235 0.765 34 H 0.232 0.768 35 H 0.248 0.752 36 H 0.045 0.955 37 H 0.122 0.878 38 H 0.258 0.742 39 H 0.130 0.870 40 H 0.093 0.907 41 H 0.161 0.839 42 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges 11.029 23.197 31.405 40.571 hybrid contribution -2.628 -1.722 -2.407 3.958 sum 8.401 21.476 28.998 37.049 Atomic orbital electron populations 1.90716 1.16265 1.88225 1.50871 1.21145 0.87933 0.86581 0.74871 1.22351 0.99182 0.90125 1.07387 1.20532 0.92880 0.89080 0.92641 1.95197 1.56151 1.60887 1.28617 1.93353 1.69846 1.43402 1.56198 1.30139 0.82943 0.92081 0.69746 1.22334 0.96465 0.91035 1.04156 1.22100 0.92588 1.02617 0.88839 1.22398 0.96559 0.91241 0.98045 1.21804 0.91478 0.97347 0.96660 1.22389 0.99536 0.95133 0.90702 1.45750 1.10921 1.04879 1.75024 1.20950 0.92701 0.81247 1.01684 1.20925 0.90320 0.92531 0.99211 1.44813 1.16232 1.66482 1.05200 1.17025 0.85115 0.77003 0.82187 1.90806 1.31533 1.46640 1.73005 1.22495 0.94204 1.15517 0.95254 1.71900 1.05837 1.16496 1.37133 1.80889 1.20429 1.54688 0.87772 1.77066 1.08225 1.40386 1.26265 1.21201 0.89423 0.86423 0.89314 1.93859 1.34338 1.66191 1.70286 1.23199 1.01665 0.94067 1.02174 1.23648 1.03170 0.96830 0.91161 0.81812 0.88940 0.86467 0.84804 0.80817 0.76593 0.76545 0.76770 0.75218 0.95484 0.87817 0.74236 0.86959 0.90719 0.83938 0.86429 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 161. 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 -0.58 -24.28 15.42 10.66 0.16 -24.11 16 2 C 0.51 15.77 7.71 87.65 0.68 16.45 16 3 C -0.15 -3.14 5.40 29.85 0.16 -2.97 16 4 C 0.11 2.82 3.12 29.79 0.09 2.91 16 5 O -0.46 -20.09 13.93 -121.96 -1.70 -21.79 16 6 O -0.80 -41.15 18.54 -128.58 -2.38 -43.53 16 7 C 0.26 5.32 10.28 22.77 0.23 5.56 16 8 C -0.12 -1.05 10.09 22.43 0.23 -0.82 16 9 C -0.04 0.19 10.04 22.27 0.22 0.41 16 10 C -0.07 0.51 10.04 22.34 0.22 0.74 16 11 C -0.06 0.12 10.04 22.24 0.22 0.34 16 12 C -0.08 -0.98 5.57 -19.69 -0.11 -1.09 16 13 N -0.71 -19.49 5.40 -463.07 -2.50 -21.99 16 14 C 0.16 4.85 5.90 86.38 0.51 5.36 16 15 C 0.06 1.65 2.16 3.63 0.01 1.66 16 16 N -0.67 -23.03 4.48 -425.95 -1.91 -24.94 16 17 C 0.60 30.45 7.65 86.69 0.66 31.11 16 18 O -0.55 -33.36 15.10 13.46 0.20 -33.15 16 19 C -0.09 -4.64 6.69 41.98 0.28 -4.36 16 20 N -0.46 -19.72 10.84 -77.91 -0.84 -20.57 16 21 S 0.52 21.52 24.20 -56.49 -1.37 20.15 16 22 N -0.65 -37.94 12.18 -177.23 -2.16 -40.10 16 23 C 0.35 23.27 8.19 85.12 0.70 23.96 16 24 O -0.73 -58.47 17.64 -73.76 -1.30 -59.77 16 25 C -0.17 -4.96 9.22 30.60 0.28 -4.67 16 26 C -0.11 -2.00 10.11 30.62 0.31 -1.69 16 27 H 0.16 1.06 8.14 -2.39 -0.02 1.04 16 28 H 0.09 2.16 8.14 -2.38 -0.02 2.14 16 29 H 0.12 2.79 7.95 -2.39 -0.02 2.77 16 30 H 0.32 16.43 9.30 -74.06 -0.69 15.74 16 31 H 0.17 1.56 8.06 -2.91 -0.02 1.53 16 32 H 0.22 -2.75 8.06 -2.91 -0.02 -2.77 16 33 H 0.22 -3.74 8.06 -2.91 -0.02 -3.76 16 34 H 0.22 -2.24 8.06 -2.91 -0.02 -2.27 16 35 H 0.41 8.89 7.65 -92.71 -0.71 8.18 16 36 H 0.03 1.11 8.14 -2.38 -0.02 1.09 16 37 H 0.10 2.53 7.91 -2.39 -0.02 2.51 16 38 H 0.42 11.44 8.17 -92.71 -0.76 10.68 16 39 H 0.11 2.97 8.14 -2.39 -0.02 2.95 16 40 H 0.07 2.61 8.14 -2.39 -0.02 2.59 16 41 H 0.14 1.60 8.06 -2.39 -0.02 1.58 16 42 H 0.12 1.82 8.14 -2.39 -0.02 1.80 16 Total: -1.00 -139.60 390.02 -11.52 -151.12 By element: Atomic # 1 Polarization: 48.22 SS G_CDS: -2.42 Total: 45.80 kcal Atomic # 6 Polarization: 68.18 SS G_CDS: 4.70 Total: 72.89 kcal Atomic # 7 Polarization: -100.19 SS G_CDS: -7.41 Total: -107.60 kcal Atomic # 8 Polarization: -177.34 SS G_CDS: -5.02 Total: -182.36 kcal Atomic # 16 Polarization: 21.52 SS G_CDS: -1.37 Total: 20.15 kcal Total: -139.60 -11.52 -151.12 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. REAL300032632485.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 193.409 kcal (2) G-P(sol) polarization free energy of solvation -139.603 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 53.807 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.516 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -151.119 kcal (6) G-S(sol) free energy of system = (1) + (5) 42.290 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.22 seconds