Wall clock time and date at job start Fri Jan 17 2020 01:25:43 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 1.46898 * 109.47246 * 2 1 4 4 C 1.46902 * 110.99982 * 274.99792 * 3 2 1 5 5 C 1.50696 * 109.47055 * 179.97438 * 4 3 2 6 6 C 1.38372 * 119.87624 * 90.00103 * 5 4 3 7 7 C 1.37974 * 120.12217 * 179.97438 * 6 5 4 8 8 C 1.39386 * 119.87591 * 0.02562 * 7 6 5 9 Xx 1.57007 * 120.11998 * 179.97438 * 8 7 6 10 9 O 1.41999 * 120.00120 * 0.02562 * 9 8 7 11 10 O 1.42000 * 119.99657 * 179.97438 * 9 8 7 12 11 C 1.39393 * 119.76082 * 0.25305 * 8 7 6 13 12 C 1.37971 * 119.86936 * 359.51307 * 12 8 7 14 13 C 1.50709 * 109.46914 * 119.99878 * 2 1 3 15 14 N 1.28502 * 124.58851 * 105.00090 * 14 2 1 16 15 C 1.33706 * 115.86601 * 179.97438 * 15 14 2 17 16 C 1.46816 * 123.30153 * 180.02562 * 16 15 14 18 17 O 1.22394 * 120.00271 * 0.02562 * 17 16 15 19 18 O 1.22401 * 119.99928 * 179.97438 * 17 16 15 20 19 C 1.36466 * 113.39302 * 0.02562 * 16 15 14 21 20 S 1.70726 * 124.59010 * 284.69593 * 14 2 1 22 21 H 1.08998 * 109.47330 * 299.99849 * 1 2 3 23 22 H 1.09002 * 109.47231 * 60.00431 * 1 2 3 24 23 H 1.09006 * 109.46888 * 180.02562 * 1 2 3 25 24 H 1.09002 * 109.47084 * 239.99700 * 2 1 3 26 25 H 1.00904 * 110.99898 * 38.95418 * 3 2 1 27 26 H 1.09000 * 109.46885 * 60.00022 * 4 3 2 28 27 H 1.08999 * 109.46920 * 300.00385 * 4 3 2 29 28 H 1.08005 * 119.93680 * 359.97438 * 6 5 4 30 29 H 1.08002 * 120.06104 * 179.97438 * 7 6 5 31 30 H 0.96692 * 114.00189 * 180.02562 * 10 9 8 32 31 H 0.96708 * 113.99780 * 179.97438 * 11 9 8 33 32 H 1.07997 * 120.06280 * 179.74775 * 12 8 7 34 33 H 1.08011 * 119.93633 * 180.23315 * 13 12 8 35 34 H 1.07998 * 125.64377 * 179.97438 * 20 16 15 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 2.0197 1.3850 0.0000 4 6 2.0825 1.9211 -1.3662 5 6 2.5874 3.3404 -1.3261 6 6 3.9454 3.5916 -1.4121 7 6 4.4132 4.8892 -1.3764 8 6 3.5150 5.9479 -1.2530 9 8 5.4341 7.6874 -1.2998 10 8 3.1237 8.5032 -1.0858 11 6 2.1485 5.6887 -1.1608 12 6 1.6915 4.3876 -1.2024 13 6 2.0323 -0.7104 1.2306 14 7 2.5336 -1.8936 1.2363 15 6 2.9251 -2.3555 2.4283 16 6 3.5194 -3.6839 2.6226 17 8 3.6781 -4.4293 1.6649 18 8 3.8570 -4.0456 3.7421 19 6 2.7180 -1.4711 3.4468 20 16 2.0192 -0.0494 2.8046 21 1 -0.3634 0.5138 0.8900 22 1 -0.3634 0.5138 -0.8900 23 1 -0.3633 -1.0277 0.0005 24 1 1.8933 -0.5139 -0.8900 25 1 1.4495 1.9701 0.5922 26 1 1.0871 1.9023 -1.8100 27 1 2.7589 1.3112 -1.9651 28 1 4.6405 2.7704 -1.5074 29 1 5.4734 5.0841 -1.4432 30 1 5.6614 8.6266 -1.2649 31 1 3.5409 9.3755 -1.0686 32 1 1.4485 6.5051 -1.0609 33 1 0.6325 4.1858 -1.1350 34 1 2.9598 -1.6398 4.4857 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018664045.mol2 35 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 01:25:43 Heat of formation + Delta-G solvation = 5.008811 kcal Electronic energy + Delta-G solvation = -21696.242546 eV Core-core repulsion = 17954.383706 eV Total energy + Delta-G solvation = -3741.858840 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.086 amu Computer time = 0.69 seconds Orbital eigenvalues (eV) -41.06635 -40.85060 -39.10248 -37.83246 -35.03133 -33.85924 -33.12721 -32.77366 -32.51832 -31.16624 -29.79188 -26.77530 -25.97951 -24.21517 -24.00529 -22.41814 -21.67499 -20.21943 -18.60780 -17.74239 -16.96826 -16.94756 -16.33446 -16.30276 -16.08559 -15.90986 -15.60704 -15.49968 -15.30729 -15.20304 -14.87185 -14.75465 -14.52045 -14.14168 -13.60970 -13.40159 -13.13004 -12.96239 -12.70021 -12.42170 -12.25495 -11.29756 -11.19997 -10.63334 -10.60323 -10.59229 -10.54132 -10.46383 -10.41671 -10.20287 -9.99620 -9.56553 -9.47386 -6.59128 -2.81294 -0.62019 -0.25592 -0.25061 0.51859 0.81192 1.50256 1.99760 2.84649 2.91721 3.25143 3.34364 3.41447 3.52770 3.65233 3.75427 4.01006 4.13744 4.23900 4.29278 4.33952 4.44025 4.53324 4.59136 4.64713 4.74369 4.82370 4.88735 4.92338 5.09500 5.14476 5.19698 5.29378 5.81026 6.40556 6.40721 6.58629 6.84198 7.71046 8.17521 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.023529 B = 0.003145 C = 0.003038 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1189.757841 B = 8900.257979 C = 9214.075392 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.174 4.174 2 C 0.172 3.828 3 N -0.689 5.689 4 C 0.098 3.902 5 C -0.056 4.056 6 C -0.036 4.036 7 C -0.111 4.111 8 C 0.317 3.683 9 O -0.754 6.754 10 O -0.743 6.743 11 C -0.102 4.102 12 C -0.035 4.035 13 C 0.021 3.979 14 N -0.471 5.471 15 C -0.034 4.034 16 C 0.531 3.469 17 O -0.713 6.713 18 O -0.720 6.720 19 C -0.271 4.271 20 S 0.282 5.718 21 H 0.076 0.924 22 H 0.107 0.893 23 H 0.049 0.951 24 H 0.105 0.895 25 H 0.360 0.640 26 H 0.096 0.904 27 H 0.100 0.900 28 H 0.190 0.810 29 H 0.168 0.832 30 H 0.331 0.669 31 H 0.332 0.668 32 H 0.180 0.820 33 H 0.216 0.784 34 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.853 21.317 -10.986 27.209 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 -0.234 4.234 2 C 0.059 3.941 3 N -0.322 5.322 4 C -0.029 4.029 5 C -0.056 4.056 6 C -0.053 4.053 7 C -0.129 4.129 8 C 0.312 3.688 9 O -0.585 6.585 10 O -0.575 6.575 11 C -0.119 4.119 12 C -0.052 4.052 13 C -0.260 4.260 14 N -0.187 5.187 15 C -0.168 4.168 16 C 0.368 3.632 17 O -0.630 6.630 18 O -0.638 6.638 19 C -0.412 4.412 20 S 0.539 5.461 21 H 0.095 0.905 22 H 0.126 0.874 23 H 0.068 0.932 24 H 0.123 0.877 25 H 0.181 0.819 26 H 0.114 0.886 27 H 0.119 0.881 28 H 0.207 0.793 29 H 0.186 0.814 30 H 0.165 0.835 31 H 0.167 0.833 32 H 0.197 0.803 33 H 0.233 0.767 34 H 0.191 0.809 Dipole moment (debyes) X Y Z Total from point charges -12.806 19.915 -11.043 26.126 hybrid contribution 1.131 1.286 0.456 1.772 sum -11.675 21.201 -10.587 26.418 Atomic orbital electron populations 1.22514 0.92424 1.03464 1.04962 1.19916 0.94493 0.88443 0.91284 1.60251 1.58944 1.01119 1.11931 1.21075 1.03401 0.88803 0.89649 1.20532 0.92872 0.97020 0.95204 1.21548 0.96988 0.90518 0.96277 1.21909 1.03740 0.86471 1.00763 1.28992 0.89054 0.39156 1.11614 1.93454 1.42301 1.23301 1.99472 1.93432 1.37090 1.27442 1.99505 1.22022 0.90550 0.99141 1.00218 1.21710 1.03280 0.83914 0.96287 1.27959 1.02455 0.93819 1.01717 1.66815 1.12430 1.13096 1.26344 1.22670 1.05022 1.00923 0.88228 1.16543 0.77450 0.84061 0.85154 1.90685 1.65715 1.58859 1.47733 1.90697 1.62581 1.79685 1.30806 1.27202 1.08572 1.00044 1.05414 1.81361 1.53181 1.12071 0.99474 0.90493 0.87420 0.93181 0.87675 0.81916 0.88640 0.88121 0.79281 0.81441 0.83495 0.83300 0.80252 0.76696 0.80875 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 -0.17 -1.84 9.14 71.98 0.66 -1.19 16 2 C 0.17 2.88 3.09 44.17 0.14 3.02 16 3 N -0.69 -5.88 6.01 -499.46 -3.00 -8.88 16 4 C 0.10 0.14 5.60 85.56 0.48 0.62 16 5 C -0.06 -0.08 5.40 -19.80 -0.11 -0.18 16 6 C -0.04 -0.17 9.68 22.24 0.22 0.04 16 7 C -0.11 -1.27 9.75 22.48 0.22 -1.05 16 8 C 0.32 5.26 9.80 22.82 0.22 5.48 16 9 O -0.75 -27.19 17.25 -127.47 -2.20 -29.39 16 10 O -0.74 -25.34 17.25 -127.47 -2.20 -27.54 16 11 C -0.10 -0.76 9.75 22.48 0.22 -0.54 16 12 C -0.03 0.03 9.68 22.24 0.22 0.25 16 13 C 0.02 0.64 6.26 88.60 0.55 1.19 16 14 N -0.47 -22.12 10.56 -180.36 -1.90 -24.02 16 15 C -0.03 -1.88 6.74 40.69 0.27 -1.60 16 16 C 0.53 37.69 8.03 70.07 0.56 38.26 16 17 O -0.71 -55.05 17.92 17.46 0.31 -54.74 16 18 O -0.72 -53.79 17.63 17.43 0.31 -53.48 16 19 C -0.27 -11.69 10.69 67.41 0.72 -10.97 16 20 S 0.28 7.52 22.66 -56.49 -1.28 6.24 16 21 H 0.08 0.63 8.13 -2.39 -0.02 0.61 16 22 H 0.11 0.29 7.45 -2.39 -0.02 0.27 16 23 H 0.05 0.83 8.14 -2.38 -0.02 0.81 16 24 H 0.11 1.95 7.80 -2.39 -0.02 1.93 16 25 H 0.36 1.48 8.46 -89.69 -0.76 0.72 16 26 H 0.10 -0.42 7.38 -2.39 -0.02 -0.44 16 27 H 0.10 0.27 8.00 -2.39 -0.02 0.25 16 28 H 0.19 0.41 8.06 -2.91 -0.02 0.38 16 29 H 0.17 2.33 7.77 -2.91 -0.02 2.31 16 30 H 0.33 10.52 8.90 -74.06 -0.66 9.86 16 31 H 0.33 10.06 8.90 -74.05 -0.66 9.40 16 32 H 0.18 1.41 7.77 -2.91 -0.02 1.38 16 33 H 0.22 -2.04 8.06 -2.90 -0.02 -2.06 16 34 H 0.17 7.36 8.05 -2.91 -0.02 7.34 16 Total: -1.00 -117.83 325.77 -7.89 -125.72 By element: Atomic # 1 Polarization: 35.06 SS G_CDS: -2.31 Total: 32.76 kcal Atomic # 6 Polarization: 28.95 SS G_CDS: 4.37 Total: 33.32 kcal Atomic # 7 Polarization: -28.00 SS G_CDS: -4.90 Total: -32.90 kcal Atomic # 8 Polarization: -161.37 SS G_CDS: -3.78 Total: -165.14 kcal Atomic # 16 Polarization: 7.52 SS G_CDS: -1.28 Total: 6.24 kcal Total: -117.83 -7.89 -125.72 kcal The number of atoms in the molecule is 34 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. REAL300018664045.mol2 35 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 130.733 kcal (2) G-P(sol) polarization free energy of solvation -117.829 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.904 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.895 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.724 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.009 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.69 seconds