Wall clock time and date at job start Mon Jan 13 2020 17:49:28 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 1.21540 * 1 3 3 N 1.34776 * 119.99756 * 2 1 4 4 C 1.39846 * 119.99970 * 355.37202 * 3 2 1 5 5 C 1.38946 * 120.01552 * 214.82760 * 4 3 2 6 6 C 1.38204 * 120.16133 * 179.74147 * 5 4 3 7 7 C 1.38062 * 120.19386 * 0.51092 * 6 5 4 8 8 C 1.39353 * 120.02466 * 359.77324 * 7 6 5 9 9 C 1.48492 * 120.07544 * 179.97438 * 8 7 6 10 10 N 1.32846 * 126.65683 * 179.70997 * 9 8 7 11 11 N 1.28934 * 107.55139 * 179.83300 * 10 9 8 12 12 N 1.28737 * 109.10494 * 0.42447 * 11 10 9 13 13 N 1.28927 * 109.10585 * 359.73848 * 12 11 10 14 14 C 1.38720 * 120.01599 * 35.10687 * 4 3 2 15 15 C 1.48051 * 120.00333 * 179.97438 * 2 1 3 16 16 C 1.39551 * 120.02182 * 0.02562 * 15 2 1 17 17 C 1.37869 * 119.97460 * 180.02562 * 16 15 2 18 18 C 1.39342 * 120.02327 * 359.97438 * 17 16 15 19 Xx 1.57004 * 119.97579 * 179.97438 * 18 17 16 20 19 O 1.41998 * 120.00118 * 359.97438 * 19 18 17 21 20 O 1.41997 * 120.00070 * 180.02562 * 19 18 17 22 21 C 1.39345 * 120.05111 * 0.25904 * 18 17 16 23 22 C 1.37869 * 120.02043 * 359.48198 * 22 18 17 24 23 H 0.96996 * 119.99973 * 175.36588 * 3 2 1 25 24 H 1.08004 * 119.91852 * 0.02562 * 5 4 3 26 25 H 1.07997 * 119.90315 * 180.25848 * 6 5 4 27 26 H 1.08000 * 119.98523 * 179.74443 * 7 6 5 28 27 H 1.08001 * 120.10145 * 0.02562 * 14 4 3 29 28 H 1.07997 * 120.01273 * 359.97438 * 16 15 2 30 29 H 1.07997 * 119.98615 * 179.97438 * 17 16 15 31 30 H 0.96698 * 114.00736 * 180.02562 * 20 19 18 32 31 H 0.96700 * 114.00259 * 179.97438 * 21 19 18 33 32 H 1.07995 * 119.99038 * 179.72238 * 22 18 17 34 33 H 1.08004 * 120.01325 * 180.25252 * 23 22 18 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 1.2154 0.0000 0.0000 3 7 1.8892 1.1672 0.0000 4 6 1.1934 2.3763 -0.0977 5 6 1.7494 3.4442 -0.7913 6 6 1.0620 4.6387 -0.8943 7 6 -0.1760 4.7809 -0.2998 8 6 -0.7385 3.7170 0.4027 9 6 -2.0696 3.8689 1.0430 10 7 -2.7268 2.9450 1.7352 11 7 -3.8387 3.4687 2.1249 12 7 -3.9066 4.6807 1.6962 13 7 -2.8369 4.9533 1.0301 14 6 -0.0498 2.5120 0.5027 15 6 1.9557 -1.2821 0.0006 16 6 1.2585 -2.4910 0.0006 17 6 1.9489 -3.6843 0.0016 18 6 3.3423 -3.6837 0.0022 19 8 3.4175 -6.2731 0.0057 20 8 5.5474 -5.0433 0.0051 21 6 4.0396 -2.4772 0.0071 22 6 3.3512 -1.2827 0.0006 23 1 2.8568 1.1686 0.0679 24 1 2.7191 3.3390 -1.2550 25 1 1.4963 5.4647 -1.4380 26 1 -0.7083 5.7173 -0.3790 27 1 -0.4818 1.6849 1.0465 28 1 0.1785 -2.4917 0.0006 29 1 1.4095 -4.6200 0.0021 30 1 3.9858 -7.0555 0.0071 31 1 5.9408 -5.9266 0.0066 32 1 5.1195 -2.4779 0.0120 33 1 3.8917 -0.3477 0.0003 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) 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 REAL300019647729.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 17:49:28 Heat of formation + Delta-G solvation = 150.767019 kcal Electronic energy + Delta-G solvation = -23542.401530 eV Core-core repulsion = 19610.974650 eV Total energy + Delta-G solvation = -3931.426880 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.100 amu Computer time = 2.50 seconds Orbital eigenvalues (eV) -43.40058 -42.08903 -40.51540 -39.21349 -36.20828 -33.39063 -33.21967 -33.09440 -32.89536 -32.68392 -32.57775 -30.63254 -29.97009 -25.51060 -24.68172 -24.33438 -23.64183 -22.60641 -21.84726 -21.39026 -19.63157 -18.39872 -17.38531 -16.85903 -16.52631 -16.45401 -16.37960 -16.29987 -15.95857 -15.70815 -15.38289 -15.27163 -14.99948 -14.87199 -14.50598 -14.42377 -14.09879 -13.79085 -12.87375 -12.82559 -12.56715 -12.43975 -11.72718 -11.36720 -11.36271 -11.25358 -11.16522 -10.93441 -10.83007 -10.82551 -10.80879 -10.69389 -10.22290 -9.37708 -9.01759 -6.60107 -3.01867 -1.12493 -0.45080 0.16814 0.42019 1.26817 1.67748 2.02162 2.08500 2.24445 2.74345 3.03307 3.06193 3.11434 3.34012 3.40819 3.51479 4.04818 4.12465 4.24280 4.27956 4.39543 4.42965 4.44241 4.50941 4.61727 4.73466 4.87065 4.93877 5.01681 5.28263 5.37318 5.45686 5.50634 5.80900 5.87808 6.07182 6.15839 6.27095 6.38630 6.57162 6.95778 8.87836 Molecular weight = 297.10amu Principal moments of inertia in cm(-1) A = 0.024398 B = 0.003173 C = 0.002847 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1147.372438 B = 8821.051302 C = 9833.647541 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.541 6.541 2 C 0.555 3.445 3 N -0.639 5.639 4 C 0.136 3.864 5 C -0.115 4.115 6 C -0.089 4.089 7 C -0.121 4.121 8 C 0.004 3.996 9 C 0.090 3.910 10 N -0.393 5.393 11 N -0.216 5.216 12 N -0.213 5.213 13 N -0.390 5.390 14 C -0.117 4.117 15 C -0.113 4.113 16 C -0.005 4.005 17 C -0.107 4.107 18 C 0.347 3.653 19 O -0.742 6.742 20 O -0.724 6.724 21 C -0.095 4.095 22 C -0.003 4.003 23 H 0.436 0.564 24 H 0.186 0.814 25 H 0.172 0.828 26 H 0.115 0.885 27 H 0.113 0.887 28 H 0.184 0.816 29 H 0.182 0.818 30 H 0.335 0.665 31 H 0.337 0.663 32 H 0.201 0.799 33 H 0.225 0.775 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.836 -7.076 -8.400 26.245 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 -0.418 6.418 2 C 0.343 3.657 3 N -0.287 5.287 4 C 0.043 3.957 5 C -0.136 4.136 6 C -0.107 4.107 7 C -0.142 4.142 8 C 0.000 4.000 9 C -0.189 4.189 10 N -0.257 5.257 11 N -0.207 5.207 12 N -0.204 5.204 13 N -0.255 5.255 14 C -0.139 4.139 15 C -0.116 4.116 16 C -0.023 4.023 17 C -0.124 4.124 18 C 0.340 3.660 19 O -0.573 6.573 20 O -0.556 6.556 21 C -0.112 4.112 22 C -0.021 4.021 23 H 0.279 0.721 24 H 0.203 0.797 25 H 0.189 0.811 26 H 0.134 0.866 27 H 0.131 0.869 28 H 0.201 0.799 29 H 0.200 0.800 30 H 0.170 0.830 31 H 0.173 0.827 32 H 0.218 0.782 33 H 0.242 0.758 Dipole moment (debyes) X Y Z Total from point charges 21.167 -5.678 -7.893 23.293 hybrid contribution 1.166 -2.496 0.175 2.761 sum 22.333 -8.174 -7.718 25.003 Atomic orbital electron populations 1.90991 1.15371 1.87207 1.48181 1.18376 0.86868 0.84061 0.76417 1.42956 1.11562 1.02407 1.71781 1.17433 0.92335 0.87190 0.98774 1.21371 1.02577 0.91231 0.98395 1.21266 0.92314 0.98971 0.98188 1.21317 0.97334 0.97535 0.97971 1.17644 0.88605 0.95654 0.98117 1.24672 0.99674 0.89499 1.05082 1.74828 1.03383 1.30373 1.17109 1.77865 1.14853 1.04491 1.23495 1.77839 1.17783 1.10957 1.13833 1.74761 1.01895 1.27549 1.21293 1.21092 0.96053 0.96288 1.00494 1.20234 0.94807 0.92876 1.03662 1.21421 1.01994 0.85630 0.93246 1.21651 0.88676 1.01436 1.00632 1.28966 0.80225 0.49600 1.07216 1.93443 1.33683 1.30194 1.99985 1.93407 1.36985 1.25182 1.99986 1.21900 1.06175 0.83539 0.99568 1.21843 0.90636 0.96040 0.93541 0.72149 0.79656 0.81069 0.86643 0.86851 0.79866 0.80046 0.83030 0.82718 0.78197 0.75838 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 O -0.54 -16.77 13.77 -3.84 -0.05 -16.82 16 2 C 0.55 9.83 7.62 86.85 0.66 10.49 16 3 N -0.64 -8.34 5.28 -306.00 -1.62 -9.96 16 4 C 0.14 3.18 6.29 38.15 0.24 3.42 16 5 C -0.12 -1.90 9.96 22.43 0.22 -1.68 16 6 C -0.09 -1.92 10.03 22.22 0.22 -1.70 16 7 C -0.12 -4.23 9.70 22.50 0.22 -4.01 16 8 C 0.00 0.17 5.87 -20.05 -0.12 0.05 16 9 C 0.09 5.26 7.93 137.44 1.09 6.35 16 10 N -0.39 -24.89 12.15 -52.22 -0.63 -25.52 16 11 N -0.22 -14.24 13.46 37.02 0.50 -13.74 16 12 N -0.21 -13.92 13.46 37.02 0.50 -13.42 16 13 N -0.39 -24.18 12.15 -52.22 -0.63 -24.81 16 14 C -0.12 -4.44 8.34 22.61 0.19 -4.25 16 15 C -0.11 -0.97 5.88 -20.04 -0.12 -1.08 16 16 C 0.00 -0.05 9.58 22.50 0.22 0.17 16 17 C -0.11 -1.23 9.74 22.45 0.22 -1.01 16 18 C 0.35 4.99 9.79 22.80 0.22 5.21 16 19 O -0.74 -24.17 17.23 -127.47 -2.20 -26.36 16 20 O -0.72 -21.56 17.23 -127.47 -2.20 -23.76 16 21 C -0.09 -0.50 9.74 22.45 0.22 -0.28 16 22 C 0.00 0.00 9.53 22.50 0.21 0.21 16 23 H 0.44 0.29 6.86 -92.71 -0.64 -0.34 16 24 H 0.19 0.85 8.06 -2.91 -0.02 0.83 16 25 H 0.17 2.21 8.06 -2.91 -0.02 2.19 16 26 H 0.12 4.31 7.88 -2.91 -0.02 4.29 16 27 H 0.11 5.07 6.04 -2.91 -0.02 5.05 16 28 H 0.18 2.05 7.64 -2.91 -0.02 2.02 16 29 H 0.18 2.29 7.75 -2.91 -0.02 2.27 16 30 H 0.33 9.42 8.90 -74.06 -0.66 8.77 16 31 H 0.34 8.78 8.90 -74.06 -0.66 8.12 16 32 H 0.20 0.66 7.75 -2.91 -0.02 0.64 16 33 H 0.23 -2.21 6.40 -2.91 -0.02 -2.23 16 Total: -1.00 -106.14 308.95 -4.76 -110.90 By element: Atomic # 1 Polarization: 33.73 SS G_CDS: -2.13 Total: 31.60 kcal Atomic # 6 Polarization: 8.19 SS G_CDS: 3.70 Total: 11.89 kcal Atomic # 7 Polarization: -85.56 SS G_CDS: -1.89 Total: -87.45 kcal Atomic # 8 Polarization: -62.50 SS G_CDS: -4.44 Total: -66.94 kcal Total: -106.14 -4.76 -110.90 kcal The number of atoms in the molecule is 33 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. REAL300019647729.mol2 34 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 261.665 kcal (2) G-P(sol) polarization free energy of solvation -106.136 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.528 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.761 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.898 kcal (6) G-S(sol) free energy of system = (1) + (5) 150.767 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.50 seconds