Wall clock time and date at job start Wed Jan 15 2020 13:46:58 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 1.21599 * 1 3 3 C 1.47502 * 119.99970 * 2 1 4 4 N 1.31174 * 122.58344 * 179.97438 * 3 2 1 5 5 S 1.56186 * 108.94273 * 179.97438 * 4 3 2 6 6 N 1.69343 * 97.40030 * 359.97438 * 5 4 3 7 7 C 1.30931 * 106.29268 * 0.02562 * 6 5 4 8 8 O 1.35794 * 123.73403 * 180.02562 * 7 6 5 9 9 N 1.34772 * 119.99848 * 180.02562 * 2 1 3 10 10 C 1.47872 * 126.94699 * 179.69049 * 9 2 1 11 11 C 1.55992 * 105.11802 * 181.87419 * 10 9 2 12 12 H 1.08999 * 116.16805 * 159.89191 * 11 10 9 13 13 C 1.57082 * 99.47699 * 33.16133 * 11 10 9 14 14 C 1.49297 * 126.94548 * 359.97438 * 9 2 1 15 15 H 1.08993 * 116.15127 * 15.84290 * 14 9 2 16 16 C 1.56019 * 104.09095 * 246.70067 * 14 9 2 17 17 N 1.47871 * 105.10347 * 288.76586 * 16 14 9 18 18 C 1.34783 * 126.94192 * 182.02538 * 17 16 14 19 19 O 1.21519 * 119.99620 * 174.12997 * 18 17 16 20 20 C 1.48093 * 120.00034 * 354.12494 * 18 17 16 21 21 C 1.39548 * 119.96471 * 186.05111 * 20 18 17 22 22 C 1.37948 * 119.91223 * 179.97438 * 21 20 18 23 23 C 1.39094 * 119.90706 * 0.02562 * 22 21 20 24 24 C 1.39435 * 120.34280 * 359.97438 * 23 22 21 25 25 C 1.37901 * 119.80340 * 359.75360 * 24 23 22 26 26 C 1.50541 * 107.92419 * 180.02562 * 24 23 22 27 27 O 1.42651 * 109.35002 * 0.02562 * 26 24 23 28 Xx 1.42081 * 108.78849 * 359.97438 * 27 26 24 29 28 O 1.42006 * 126.47407 * 180.02562 * 28 27 26 30 29 H 1.09009 * 110.31184 * 300.90790 * 10 9 2 31 30 H 1.09001 * 110.31301 * 63.08805 * 10 9 2 32 31 H 1.08997 * 112.37096 * 191.51662 * 13 11 10 33 32 H 1.08998 * 112.37011 * 64.07361 * 13 11 10 34 33 H 1.08999 * 110.31753 * 47.67527 * 16 14 9 35 34 H 1.09003 * 110.31318 * 169.86323 * 16 14 9 36 35 H 1.08000 * 120.04758 * 359.95549 * 21 20 18 37 36 H 1.07998 * 120.04382 * 180.02562 * 22 21 20 38 37 H 1.08002 * 120.01650 * 180.25143 * 25 24 23 39 38 H 1.09001 * 109.50465 * 119.98907 * 26 24 23 40 39 H 1.08995 * 109.50484 * 240.06289 * 26 24 23 41 40 H 0.96695 * 113.99948 * 359.97251 * 29 28 27 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 1.2160 0.0000 0.0000 3 6 1.9535 1.2774 0.0000 4 7 3.2639 1.3365 0.0005 5 16 3.7038 2.8352 -0.0003 6 7 2.1539 3.5174 -0.0022 7 6 1.3114 2.5152 -0.0015 8 8 -0.0383 2.6647 -0.0031 9 7 1.8898 -1.1672 -0.0005 10 6 3.3577 -1.3461 -0.0070 11 6 3.5792 -2.8895 -0.0538 12 1 4.5566 -3.2245 -0.4011 13 6 2.3314 -3.3039 -0.9133 14 6 1.3051 -2.5409 -0.0006 15 1 0.2509 -2.6142 -0.2673 16 6 1.7076 -3.1251 1.3890 17 7 3.1644 -3.3630 1.2996 18 6 3.9573 -3.8993 2.2484 19 8 5.1234 -4.1366 2.0027 20 6 3.4073 -4.1992 3.5904 21 6 4.2550 -4.6352 4.6095 22 6 3.7416 -4.9138 5.8592 23 6 2.3803 -4.7597 6.0999 24 6 1.5303 -4.3242 5.0841 25 6 2.0432 -4.0401 3.8359 26 6 0.1348 -4.2569 5.6447 27 8 0.1556 -4.6576 7.0136 28 8 1.9362 -5.4267 8.6482 29 1 3.7927 -0.8726 -0.8872 30 1 3.7935 -0.9305 0.9016 31 1 2.1662 -4.3813 -0.9122 32 1 2.3703 -2.8974 -1.9239 33 1 1.4892 -2.4068 2.1792 34 1 1.1818 -4.0622 1.5722 35 1 5.3115 -4.7548 4.4201 36 1 4.3958 -5.2510 6.6496 37 1 1.3885 -3.6986 3.0477 38 1 -0.2384 -3.2355 5.5705 39 1 -0.5167 -4.9242 5.0805 40 1 1.2325 -5.5016 9.3071 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032245386.mol2 41 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 13:46:58 Heat of formation + Delta-G solvation = 90.051295 kcal Electronic energy + Delta-G solvation = -33741.485603 eV Core-core repulsion = 28885.338287 eV Total energy + Delta-G solvation = -4856.147316 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 23.04 seconds Orbital eigenvalues (eV) -42.65774 -41.44100 -40.63574 -39.52969 -38.72033 -36.23552 -35.50835 -34.64864 -33.24626 -33.08765 -32.43229 -32.21852 -31.18574 -30.79958 -27.50136 -27.11569 -26.77418 -25.05830 -23.77933 -23.39989 -22.05995 -21.39627 -20.88937 -19.98714 -19.65097 -18.78051 -18.01853 -17.72573 -17.24276 -17.04440 -16.65042 -16.48669 -16.30253 -16.02654 -15.80853 -15.72669 -15.46937 -15.32041 -15.07389 -14.90515 -14.58018 -14.52645 -14.24933 -14.01628 -13.86151 -13.63190 -13.42689 -13.21033 -12.85057 -12.60843 -12.54164 -12.45782 -12.23724 -12.05538 -11.66455 -11.45926 -11.30042 -11.13565 -11.00259 -10.94401 -10.57236 -10.27062 -10.09789 -9.95890 -9.86188 -9.65666 -8.57042 -6.99919 -3.12818 -1.11855 -0.53352 -0.41790 0.75957 1.18791 1.29791 1.46628 1.55170 1.83059 2.11535 2.47404 2.60715 2.73664 2.95513 3.14795 3.28320 3.35281 3.41467 3.44226 3.77297 3.83442 3.86674 4.00547 4.11415 4.15883 4.25797 4.31397 4.35303 4.40224 4.40986 4.53192 4.57854 4.63553 4.65455 4.71093 4.81525 4.85222 4.89223 4.94765 5.06372 5.29921 5.32233 6.12829 6.22852 6.25090 6.41108 6.75715 7.09084 7.15992 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.010470 B = 0.002878 C = 0.002675 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2673.678303 B = 9728.220574 C =10463.323808 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.550 6.550 2 C 0.621 3.379 3 C -0.080 4.080 4 N -0.462 5.462 5 S 0.498 5.502 6 N -0.645 5.645 7 C 0.355 3.645 8 O -0.731 6.731 9 N -0.611 5.611 10 C 0.105 3.895 11 C 0.133 3.867 12 H 0.161 0.839 13 C -0.125 4.125 14 C 0.113 3.887 15 H 0.146 0.854 16 C 0.067 3.933 17 N -0.608 5.608 18 C 0.587 3.413 19 O -0.545 6.545 20 C -0.107 4.107 21 C -0.002 4.002 22 C -0.106 4.106 23 C 0.285 3.715 24 C -0.072 4.072 25 C -0.076 4.076 26 C 0.074 3.926 27 O -0.508 6.508 28 O -0.666 6.666 29 H 0.083 0.917 30 H 0.062 0.938 31 H 0.130 0.870 32 H 0.101 0.899 33 H 0.081 0.919 34 H 0.141 0.859 35 H 0.205 0.795 36 H 0.202 0.798 37 H 0.212 0.788 38 H 0.081 0.919 39 H 0.100 0.900 40 H 0.350 0.650 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.798 -21.957 -0.121 25.415 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 -0.426 6.426 2 C 0.405 3.595 3 C -0.269 4.269 4 N -0.311 5.311 5 S 0.538 5.462 6 N -0.518 5.518 7 C 0.139 3.861 8 O -0.643 6.643 9 N -0.347 5.347 10 C -0.019 4.019 11 C 0.031 3.969 12 H 0.178 0.822 13 C -0.163 4.163 14 C 0.012 3.988 15 H 0.164 0.836 16 C -0.055 4.055 17 N -0.341 5.341 18 C 0.376 3.624 19 O -0.424 6.424 20 C -0.110 4.110 21 C -0.020 4.020 22 C -0.123 4.123 23 C 0.274 3.726 24 C -0.073 4.073 25 C -0.093 4.093 26 C -0.007 4.007 27 O -0.453 6.453 28 O -0.498 6.498 29 H 0.101 0.899 30 H 0.080 0.920 31 H 0.149 0.851 32 H 0.120 0.880 33 H 0.099 0.901 34 H 0.158 0.842 35 H 0.221 0.779 36 H 0.219 0.781 37 H 0.227 0.773 38 H 0.098 0.902 39 H 0.117 0.883 40 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 14.467 -21.053 -0.455 25.549 hybrid contribution -2.626 -0.013 1.560 3.054 sum 11.841 -21.066 1.105 24.191 Atomic orbital electron populations 1.90795 1.14162 1.86375 1.51283 1.16492 0.85269 0.81384 0.76340 1.22577 0.88596 0.97932 1.17782 1.72196 1.15596 1.27264 1.16046 1.81076 1.15935 0.88989 1.60202 1.77104 1.01668 1.28647 1.44381 1.21195 0.92657 0.86693 0.85584 1.93852 1.05970 1.91853 1.72663 1.49034 1.08467 1.04367 1.72839 1.22936 0.79419 0.96591 1.02918 1.24194 1.01480 0.90151 0.81047 0.82181 1.24215 0.91120 1.02618 0.98341 1.24337 1.00942 0.78521 0.95042 0.83627 1.23626 0.80626 1.02783 0.98471 1.49136 1.09282 1.60058 1.15613 1.17520 0.84819 0.77160 0.82900 1.90833 1.16931 1.53835 1.80792 1.20282 0.93500 1.01859 0.95332 1.21570 1.02402 0.92830 0.85158 1.21969 0.90537 1.00752 0.99019 1.30680 0.88534 1.04333 0.49018 1.22766 0.95655 0.98951 0.89886 1.22700 0.96089 0.96167 0.94386 1.20978 0.89748 1.01712 0.88251 1.95001 1.38484 1.89991 1.21858 1.93415 1.30183 1.92827 1.33413 0.89880 0.91974 0.85147 0.88043 0.90147 0.84211 0.77853 0.78068 0.77258 0.90182 0.88265 0.81408 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 274. 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 -0.55 -29.32 16.06 13.46 0.22 -29.10 16 2 C 0.62 27.76 7.88 86.69 0.68 28.44 16 3 C -0.08 -4.01 6.64 41.98 0.28 -3.73 16 4 N -0.46 -18.88 8.60 -77.91 -0.67 -19.55 16 5 S 0.50 20.03 24.20 -56.49 -1.37 18.66 16 6 N -0.64 -36.25 12.18 -177.22 -2.16 -38.41 16 7 C 0.36 22.03 8.19 85.12 0.70 22.73 16 8 O -0.73 -54.39 17.64 -73.75 -1.30 -55.69 16 9 N -0.61 -17.71 2.95 -772.01 -2.28 -19.99 16 10 C 0.10 2.38 4.87 87.15 0.42 2.81 16 11 C 0.13 1.77 5.25 46.93 0.25 2.01 16 12 H 0.16 1.68 8.03 -2.39 -0.02 1.66 16 13 C -0.12 -1.24 6.81 33.48 0.23 -1.02 16 14 C 0.11 1.93 5.25 46.94 0.25 2.18 16 15 H 0.15 2.50 8.05 -2.39 -0.02 2.48 16 16 C 0.07 0.77 4.23 87.16 0.37 1.14 16 17 N -0.61 -7.84 2.96 -775.58 -2.29 -10.13 16 18 C 0.59 8.28 7.86 86.86 0.68 8.96 16 19 O -0.55 -10.48 16.69 -3.77 -0.06 -10.54 16 20 C -0.11 -1.11 5.88 -20.04 -0.12 -1.23 16 21 C 0.00 -0.01 9.59 22.52 0.22 0.20 16 22 C -0.11 -1.01 10.08 22.41 0.23 -0.78 16 23 C 0.28 5.11 10.27 22.76 0.23 5.34 16 24 C -0.07 -1.09 6.30 -19.71 -0.12 -1.21 16 25 C -0.08 -0.77 8.77 22.50 0.20 -0.57 16 26 C 0.07 1.55 7.74 71.19 0.55 2.10 16 27 O -0.51 -16.78 15.05 -128.57 -1.94 -18.71 16 28 O -0.67 -22.89 18.54 -128.57 -2.38 -25.28 16 29 H 0.08 2.00 7.61 -2.38 -0.02 1.98 16 30 H 0.06 1.64 7.79 -2.39 -0.02 1.63 16 31 H 0.13 0.52 8.14 -2.39 -0.02 0.50 16 32 H 0.10 1.10 8.14 -2.39 -0.02 1.08 16 33 H 0.08 1.19 6.86 -2.39 -0.02 1.18 16 34 H 0.14 0.41 6.89 -2.39 -0.02 0.40 16 35 H 0.20 0.75 7.65 -2.91 -0.02 0.73 16 36 H 0.20 1.08 8.06 -2.91 -0.02 1.05 16 37 H 0.21 1.45 2.78 -4.53 -0.01 1.44 16 38 H 0.08 1.58 8.14 -2.39 -0.02 1.56 16 39 H 0.10 1.59 8.14 -2.39 -0.02 1.57 16 40 H 0.35 10.55 9.30 -74.06 -0.69 9.86 16 Total: -1.00 -104.13 356.03 -10.12 -114.26 By element: Atomic # 1 Polarization: 28.05 SS G_CDS: -0.93 Total: 27.11 kcal Atomic # 6 Polarization: 62.34 SS G_CDS: 5.04 Total: 67.38 kcal Atomic # 7 Polarization: -80.68 SS G_CDS: -7.40 Total: -88.08 kcal Atomic # 8 Polarization: -133.86 SS G_CDS: -5.47 Total: -139.33 kcal Atomic # 16 Polarization: 20.03 SS G_CDS: -1.37 Total: 18.66 kcal Total: -104.13 -10.12 -114.26 kcal The number of atoms in the molecule is 40 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. REAL300032245386.mol2 41 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 204.310 kcal (2) G-P(sol) polarization free energy of solvation -104.134 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.176 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.125 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.051 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.04 seconds