Wall clock time and date at job start Wed Jan 15 2020 13:44:21 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 1.21279 * 1 3 3 C 1.50710 * 119.99583 * 2 1 4 4 C 1.52994 * 109.46958 * 0.02562 * 3 2 1 5 5 O 1.42655 * 109.50537 * 66.45365 * 4 3 2 6 Xx 1.42110 * 108.78692 * 119.98550 * 5 4 3 7 6 O 1.42001 * 126.47991 * 180.02562 * 6 5 4 8 7 C 1.57024 * 107.03877 * 359.97438 * 6 5 4 9 8 C 1.39096 * 132.97104 * 180.02562 * 8 6 5 10 9 C 1.38063 * 119.71376 * 179.97438 * 9 8 6 11 10 C 1.38401 * 120.05428 * 359.97438 * 10 9 8 12 11 C 1.38367 * 120.38177 * 359.97438 * 11 10 9 13 12 C 1.37980 * 120.07456 * 0.04987 * 12 11 10 14 13 N 1.34779 * 120.00471 * 180.02562 * 2 1 3 15 14 C 1.47580 * 134.48754 * 359.97438 * 14 2 1 16 15 C 1.53952 * 86.11411 * 155.36811 * 15 14 2 17 16 C 1.52996 * 113.74371 * 137.95243 * 16 15 14 18 17 N 1.46498 * 109.47059 * 174.99918 * 17 16 15 19 18 C 1.34777 * 119.99828 * 179.72339 * 18 17 16 20 19 O 1.21593 * 119.99949 * 0.28071 * 19 18 17 21 20 C 1.47511 * 119.99935 * 180.27949 * 19 18 17 22 21 N 1.31166 * 122.58213 * 359.70668 * 21 19 18 23 22 S 1.56191 * 108.93806 * 179.88966 * 22 21 19 24 23 N 1.69338 * 97.40054 * 0.33237 * 23 22 21 25 24 C 1.30923 * 106.29785 * 359.80418 * 24 23 22 26 25 O 1.35786 * 123.73800 * 179.97438 * 25 24 23 27 26 C 1.47579 * 134.49423 * 180.02562 * 14 2 1 28 27 H 1.09002 * 109.46749 * 120.00294 * 3 2 1 29 28 H 1.09002 * 109.46833 * 239.99689 * 3 2 1 30 29 H 1.08998 * 109.49739 * 306.37497 * 4 3 2 31 30 H 0.96700 * 113.99952 * 359.97191 * 7 6 5 32 31 H 1.08003 * 120.13920 * 359.97438 * 9 8 6 33 32 H 1.07995 * 119.97379 * 179.97438 * 10 9 8 34 33 H 1.07998 * 119.80685 * 180.02562 * 11 10 9 35 34 H 1.08000 * 119.96484 * 180.02562 * 12 11 10 36 35 H 1.08999 * 113.76664 * 41.07237 * 15 14 2 37 36 H 1.08991 * 113.77344 * 269.66783 * 15 14 2 38 37 H 1.09001 * 113.74107 * 269.15655 * 16 15 14 39 38 H 1.09004 * 109.47066 * 55.00186 * 17 16 15 40 39 H 1.08994 * 109.46974 * 295.00333 * 17 16 15 41 40 H 0.97001 * 120.00384 * 0.02562 * 18 17 16 42 41 H 1.08991 * 113.77239 * 90.32848 * 27 14 2 43 42 H 1.08998 * 113.76530 * 318.92823 * 27 14 2 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 1.9662 1.3052 0.0000 4 6 0.9719 2.4680 0.0006 5 8 0.2546 2.4806 1.2336 6 8 -0.0370 4.1266 3.1419 7 6 1.4533 4.5505 0.9664 8 6 2.0213 5.8148 1.0837 9 6 2.8476 6.2892 0.0846 10 6 3.1089 5.5084 -1.0279 11 6 2.5464 4.2499 -1.1473 12 6 1.7186 3.7655 -0.1553 13 7 1.8868 -1.1672 -0.0005 14 6 1.4922 -2.5892 -0.0007 15 6 2.8652 -2.8619 -0.6415 16 6 3.5760 -4.0926 -0.0749 17 7 4.8096 -4.3336 -0.8274 18 6 5.6075 -5.3691 -0.4996 19 8 5.3008 -6.1064 0.4174 20 6 6.8528 -5.6082 -1.2533 21 7 7.2294 -4.8488 -2.2543 22 16 8.5854 -5.3843 -2.8146 23 7 8.7604 -6.6903 -1.7510 24 6 7.7173 -6.6625 -0.9603 25 8 7.5007 -7.5611 0.0344 26 6 3.3156 -1.5364 -0.0002 27 1 2.5929 1.3629 0.8900 28 1 2.5929 1.3630 -0.8900 29 1 0.2720 2.3487 -0.8264 30 1 -0.6118 3.4698 3.5583 31 1 1.8167 6.4227 1.9527 32 1 3.2904 7.2704 0.1712 33 1 3.7562 5.8833 -1.8069 34 1 2.7552 3.6461 -2.0181 35 1 0.6498 -2.8113 -0.6558 36 1 1.3807 -3.0144 0.9967 37 1 2.8525 -2.8426 -1.7312 38 1 2.9227 -4.9610 -0.1605 39 1 3.8177 -3.9218 0.9741 40 1 5.0544 -3.7453 -1.5588 41 1 3.7392 -1.6525 0.9973 42 1 3.9293 -0.9178 -0.6550 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 REAL300032233155.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 13:44:21 Heat of formation + Delta-G solvation = 50.908746 kcal Electronic energy + Delta-G solvation = -31953.040323 eV Core-core repulsion = 27067.884180 eV Total energy + Delta-G solvation = -4885.156143 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 = 11.88 seconds Orbital eigenvalues (eV) -41.64024 -41.19525 -40.88633 -39.53070 -38.95786 -36.74579 -35.78305 -34.61146 -32.84513 -32.68159 -32.36424 -31.99552 -31.79707 -30.50746 -28.02997 -27.25399 -26.30879 -25.09939 -23.56291 -22.38788 -22.14854 -21.67678 -20.71052 -19.97770 -19.47049 -18.58254 -18.26993 -17.53501 -17.25206 -17.18038 -17.02890 -16.69336 -16.42129 -16.05373 -15.92095 -15.52044 -15.39384 -15.30876 -15.01245 -14.92921 -14.65512 -14.54374 -14.14696 -14.01122 -13.84612 -13.68187 -13.62548 -13.42260 -12.99969 -12.87934 -12.54396 -12.46641 -12.39859 -12.32364 -11.86011 -11.29822 -11.18559 -11.05164 -11.01219 -10.89941 -10.67869 -10.53737 -10.32792 -10.07540 -9.86407 -9.84550 -9.77888 -8.52619 -6.87415 -2.86329 -0.58298 -0.37809 -0.31379 0.80710 1.36307 1.51945 1.62010 1.75907 2.09777 2.19221 2.54562 2.78942 2.82306 3.28841 3.36833 3.42996 3.73141 3.74117 3.79220 3.83487 3.91171 4.01467 4.04379 4.16176 4.21638 4.23032 4.28910 4.43351 4.52516 4.54409 4.58218 4.67205 4.68335 4.72081 4.74865 4.80841 4.85718 4.92007 5.01524 5.19132 5.29822 5.41227 5.45729 6.24377 6.44430 6.60769 6.65575 7.07657 7.14206 7.30557 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012422 B = 0.001681 C = 0.001546 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2253.434468 B =16655.255463 C =18107.453999 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.587 6.587 2 C 0.530 3.470 3 C -0.143 4.143 4 C 0.115 3.885 5 O -0.466 6.466 6 O -0.778 6.778 7 C 0.261 3.739 8 C -0.120 4.120 9 C -0.045 4.045 10 C -0.069 4.069 11 C -0.060 4.060 12 C -0.078 4.078 13 N -0.649 5.649 14 C 0.108 3.892 15 C -0.111 4.111 16 C 0.130 3.870 17 N -0.697 5.697 18 C 0.601 3.399 19 O -0.557 6.557 20 C -0.084 4.084 21 N -0.465 5.465 22 S 0.515 5.485 23 N -0.646 5.646 24 C 0.354 3.646 25 O -0.734 6.734 26 C 0.108 3.892 27 H 0.100 0.900 28 H 0.151 0.849 29 H 0.106 0.894 30 H 0.325 0.675 31 H 0.178 0.822 32 H 0.216 0.784 33 H 0.213 0.787 34 H 0.209 0.791 35 H 0.084 0.916 36 H 0.088 0.912 37 H 0.131 0.869 38 H 0.067 0.933 39 H 0.068 0.932 40 H 0.418 0.582 41 H 0.092 0.908 42 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.372 37.008 -12.890 39.432 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 -0.467 6.467 2 C 0.321 3.679 3 C -0.183 4.183 4 C 0.051 3.949 5 O -0.412 6.412 6 O -0.607 6.607 7 C 0.253 3.747 8 C -0.138 4.138 9 C -0.062 4.062 10 C -0.085 4.085 11 C -0.077 4.077 12 C -0.078 4.078 13 N -0.384 5.384 14 C -0.015 4.015 15 C -0.130 4.130 16 C 0.006 3.994 17 N -0.352 5.352 18 C 0.383 3.617 19 O -0.434 6.434 20 C -0.273 4.273 21 N -0.315 5.315 22 S 0.555 5.445 23 N -0.519 5.519 24 C 0.138 3.862 25 O -0.646 6.646 26 C -0.013 4.013 27 H 0.119 0.881 28 H 0.169 0.831 29 H 0.122 0.878 30 H 0.158 0.842 31 H 0.195 0.805 32 H 0.233 0.767 33 H 0.230 0.770 34 H 0.226 0.774 35 H 0.103 0.897 36 H 0.106 0.894 37 H 0.149 0.851 38 H 0.085 0.915 39 H 0.086 0.914 40 H 0.256 0.744 41 H 0.111 0.889 42 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges -3.954 37.404 -13.386 39.924 hybrid contribution -2.438 -1.915 2.785 4.167 sum -6.392 35.489 -10.601 37.586 Atomic orbital electron populations 1.90722 1.16360 1.87618 1.52040 1.20792 0.87136 0.85338 0.74616 1.22264 0.99010 0.89864 1.07147 1.20428 0.92972 0.89098 0.92425 1.95149 1.58883 1.58524 1.28686 1.93381 1.70956 1.42819 1.53575 1.30149 0.83689 0.92336 0.68480 1.22315 0.96347 0.91199 1.03897 1.22070 0.93025 1.02617 0.88507 1.22357 0.96483 0.91214 0.98484 1.21745 0.92018 0.97614 0.96355 1.22398 0.99593 0.95100 0.90742 1.50123 1.10374 1.05023 1.72920 1.23218 0.97710 0.79085 1.01512 1.23246 0.94403 0.92724 1.02614 1.21372 0.84395 0.97814 0.95789 1.45517 1.22889 1.29552 1.37239 1.16956 0.81613 0.81116 0.82058 1.90792 1.73236 1.48220 1.31123 1.22539 1.03351 1.00109 1.01253 1.71924 1.17759 1.29560 1.12235 1.80955 1.11852 1.16340 1.35401 1.77074 1.29929 1.25636 1.19268 1.21193 0.86065 0.89835 0.89150 1.93851 1.84982 1.48588 1.37228 1.23624 0.81970 0.93455 1.02289 0.88139 0.83145 0.87779 0.84220 0.80525 0.76733 0.77044 0.77418 0.89723 0.89426 0.85066 0.91479 0.91359 0.74416 0.88950 0.85992 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 133. 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 -0.59 -21.32 16.18 9.25 0.15 -21.17 16 2 C 0.53 13.29 7.95 87.66 0.70 13.98 16 3 C -0.14 -2.25 5.13 29.85 0.15 -2.09 16 4 C 0.11 2.35 3.12 29.79 0.09 2.44 16 5 O -0.47 -17.03 14.02 -122.39 -1.72 -18.74 16 6 O -0.78 -33.37 18.54 -128.58 -2.38 -35.76 16 7 C 0.26 4.03 10.28 22.77 0.23 4.26 16 8 C -0.12 -0.49 10.09 22.43 0.23 -0.27 16 9 C -0.05 0.33 10.04 22.27 0.22 0.55 16 10 C -0.07 0.67 10.04 22.34 0.22 0.89 16 11 C -0.06 0.25 10.03 22.24 0.22 0.48 16 12 C -0.08 -0.70 5.56 -19.69 -0.11 -0.81 16 13 N -0.65 -12.83 3.61 -836.55 -3.02 -15.85 16 14 C 0.11 2.05 8.40 86.48 0.73 2.78 16 15 C -0.11 -1.69 3.94 -10.12 -0.04 -1.73 16 16 C 0.13 3.10 5.53 86.38 0.48 3.57 16 17 N -0.70 -21.16 5.55 -466.30 -2.59 -23.75 16 18 C 0.60 27.91 7.81 86.69 0.68 28.59 16 19 O -0.56 -31.57 15.72 13.48 0.21 -31.35 16 20 C -0.08 -4.23 6.69 41.98 0.28 -3.95 16 21 N -0.47 -18.69 10.83 -77.93 -0.84 -19.53 16 22 S 0.52 20.09 24.20 -56.49 -1.37 18.73 16 23 N -0.65 -36.06 12.18 -177.23 -2.16 -38.22 16 24 C 0.35 22.12 8.19 85.12 0.70 22.81 16 25 O -0.73 -55.52 17.64 -73.66 -1.30 -56.82 16 26 C 0.11 1.40 8.17 86.49 0.71 2.11 16 27 H 0.10 1.61 8.14 -2.39 -0.02 1.59 16 28 H 0.15 0.61 8.13 -2.39 -0.02 0.59 16 29 H 0.11 2.20 7.91 -2.39 -0.02 2.19 16 30 H 0.33 13.50 9.30 -74.06 -0.69 12.81 16 31 H 0.18 0.68 8.06 -2.91 -0.02 0.66 16 32 H 0.22 -3.29 8.06 -2.91 -0.02 -3.31 16 33 H 0.21 -3.86 8.06 -2.91 -0.02 -3.88 16 34 H 0.21 -2.35 8.06 -2.91 -0.02 -2.37 16 35 H 0.08 1.64 8.14 -2.39 -0.02 1.62 16 36 H 0.09 1.71 8.10 -2.39 -0.02 1.69 16 37 H 0.13 1.57 8.14 -2.39 -0.02 1.55 16 38 H 0.07 1.75 8.14 -2.38 -0.02 1.73 16 39 H 0.07 1.74 7.83 -2.39 -0.02 1.72 16 40 H 0.42 10.10 7.96 -92.71 -0.74 9.36 16 41 H 0.09 1.27 7.89 -2.39 -0.02 1.25 16 42 H 0.12 0.76 8.14 -2.39 -0.02 0.74 16 Total: -1.00 -129.67 389.50 -11.24 -140.90 By element: Atomic # 1 Polarization: 29.65 SS G_CDS: -1.71 Total: 27.94 kcal Atomic # 6 Polarization: 68.13 SS G_CDS: 5.49 Total: 73.62 kcal Atomic # 7 Polarization: -88.74 SS G_CDS: -8.61 Total: -97.35 kcal Atomic # 8 Polarization: -158.81 SS G_CDS: -5.04 Total: -163.84 kcal Atomic # 16 Polarization: 20.09 SS G_CDS: -1.37 Total: 18.73 kcal Total: -129.67 -11.24 -140.90 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. REAL300032233155.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 191.812 kcal (2) G-P(sol) polarization free energy of solvation -129.668 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 62.144 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.235 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -140.903 kcal (6) G-S(sol) free energy of system = (1) + (5) 50.909 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.88 seconds