Wall clock time and date at job start Mon Jan 13 2020 20:43:52 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 1.21562 * 1 3 3 C 1.47722 * 119.99580 * 2 1 4 4 C 1.39282 * 120.10845 * 233.47411 * 3 2 1 5 5 C 1.39141 * 119.75912 * 180.02562 * 4 3 2 6 Xx 1.57011 * 120.01484 * 179.97438 * 5 4 3 7 6 O 1.41990 * 119.99851 * 0.02562 * 6 5 4 8 7 O 1.41995 * 119.99691 * 179.97438 * 6 5 4 9 8 C 1.39616 * 119.97416 * 0.25484 * 5 4 3 10 9 C 1.37895 * 120.20941 * 359.49036 * 9 5 4 11 10 C 1.38477 * 120.25000 * 0.51241 * 10 9 5 12 11 F 1.35105 * 119.99104 * 179.72597 * 11 10 9 13 12 N 1.34775 * 120.00314 * 180.02562 * 2 1 3 14 13 C 1.47086 * 120.87976 * 185.59483 * 13 2 1 15 14 C 1.53692 * 108.27568 * 128.75184 * 14 13 2 16 15 N 1.46902 * 109.25780 * 54.08068 * 15 14 13 17 16 C 1.46898 * 111.00319 * 172.60485 * 16 15 14 18 17 C 1.50698 * 109.47225 * 294.30353 * 17 16 15 19 18 N 1.32111 * 126.53693 * 269.68786 * 18 17 16 20 19 N 1.28937 * 107.64311 * 179.87022 * 19 18 17 21 20 N 1.28793 * 108.89478 * 0.39570 * 20 19 18 22 21 N 1.28937 * 108.88788 * 359.75129 * 21 20 19 23 22 C 1.46897 * 111.27080 * 296.75563 * 16 15 14 24 23 C 1.47078 * 120.88101 * 5.87011 * 13 2 1 25 24 H 1.07998 * 120.12132 * 0.02562 * 4 3 2 26 25 H 0.96709 * 114.00645 * 359.97438 * 7 6 5 27 26 H 0.96709 * 113.99627 * 180.02562 * 8 6 5 28 27 H 1.07997 * 119.89353 * 179.74581 * 9 5 4 29 28 H 1.08003 * 119.87494 * 180.25803 * 10 9 5 30 29 H 1.08999 * 109.62174 * 248.51965 * 14 13 2 31 30 H 1.08994 * 109.62877 * 9.09899 * 14 13 2 32 31 H 1.08992 * 109.65055 * 294.07694 * 15 14 13 33 32 H 1.09000 * 109.41780 * 173.94434 * 15 14 13 34 33 H 1.08998 * 109.46924 * 54.30088 * 17 16 15 35 34 H 1.08994 * 109.47444 * 174.30532 * 17 16 15 36 35 H 1.09001 * 109.49399 * 303.14609 * 23 16 15 37 36 H 1.09001 * 109.52019 * 183.07821 * 23 16 15 38 37 H 1.08997 * 109.62950 * 350.89474 * 24 13 2 39 38 H 1.08998 * 109.63084 * 111.47725 * 24 13 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 1.2156 0.0000 0.0000 3 6 1.9541 1.2794 0.0000 4 6 2.9245 1.5259 -0.9682 5 6 3.6161 2.7333 -0.9611 6 8 4.9964 2.0422 -3.0415 7 8 5.4168 4.2497 -2.0421 8 6 3.3397 3.6897 0.0177 9 6 2.3751 3.4465 0.9726 10 6 1.6813 2.2481 0.9740 11 9 0.7412 2.0130 1.9154 12 7 1.8896 -1.1672 -0.0005 13 6 3.3550 -1.1927 0.1225 14 6 3.7271 -2.1693 1.2494 15 7 3.1036 -3.4732 0.9861 16 6 3.5735 -4.4843 1.9426 17 6 5.0445 -4.7324 1.7291 18 7 5.5817 -5.6323 0.9249 19 7 6.8632 -5.5283 1.0225 20 7 7.1429 -4.5980 1.8681 21 7 6.0427 -4.0954 2.3147 22 6 1.6379 -3.3757 1.0008 23 6 1.1796 -2.4487 -0.1302 24 1 3.1394 0.7828 -1.7218 25 1 4.4661 1.2371 -2.9654 26 1 6.0704 4.3331 -2.7500 27 1 3.8802 4.6247 0.0245 28 1 2.1627 4.1919 1.7248 29 1 3.7954 -1.5275 -0.8166 30 1 3.7195 -0.1948 0.3659 31 1 3.3700 -1.7815 2.2034 32 1 4.8104 -2.2849 1.2858 33 1 3.4091 -4.1269 2.9591 34 1 3.0227 -5.4123 1.7902 35 1 1.3099 -2.9709 1.9583 36 1 1.2056 -4.3659 0.8572 37 1 0.1053 -2.2815 -0.0539 38 1 1.4150 -2.9019 -1.0931 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019950707.mol2 39 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 20:43:52 Heat of formation + Delta-G solvation = 102.626675 kcal Electronic energy + Delta-G solvation = -29267.587518 eV Core-core repulsion = 24717.258794 eV Total energy + Delta-G solvation = -4550.328724 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 322.133 amu Computer time = 1.36 seconds Orbital eigenvalues (eV) -50.44678 -43.31950 -41.91466 -40.17851 -39.10616 -36.13369 -33.73505 -33.41640 -33.12627 -32.84452 -32.27371 -32.00394 -31.61024 -29.24861 -26.45679 -25.26982 -24.91603 -23.92359 -22.88450 -22.40745 -21.50143 -20.50747 -19.14426 -18.66986 -18.17427 -17.53381 -17.08692 -16.66542 -16.54908 -16.35547 -16.24242 -16.08294 -15.87923 -15.49167 -15.35328 -15.26216 -15.08501 -15.04531 -14.81570 -14.46904 -14.17082 -13.80493 -13.51098 -13.16183 -13.09936 -12.58802 -12.38878 -12.31856 -12.05517 -11.81227 -11.47982 -11.41444 -11.20074 -10.89534 -10.64637 -10.61731 -10.60317 -10.29505 -10.06949 -9.97732 -9.31815 -6.87463 -3.07138 -0.99804 -0.77465 1.09082 1.46449 1.73509 2.06683 2.19365 2.41949 2.63595 2.83671 3.03029 3.11793 3.18992 3.63473 3.65412 3.72115 3.91128 4.04003 4.07314 4.11350 4.17942 4.20273 4.31759 4.33300 4.43395 4.53295 4.56251 4.63076 4.74833 4.81145 4.87264 4.95724 5.15615 5.35650 5.68142 5.79796 5.94119 6.02047 6.03219 6.14572 6.34866 6.42594 6.64708 9.07789 Molecular weight = 322.13amu Principal moments of inertia in cm(-1) A = 0.011749 B = 0.004166 C = 0.003483 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2382.601853 B = 6718.998272 C = 8037.044313 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.543 6.543 2 C 0.569 3.431 3 C -0.135 4.135 4 C -0.060 4.060 5 C 0.250 3.750 6 O -0.723 6.723 7 O -0.597 6.597 8 C -0.035 4.035 9 C -0.077 4.077 10 C 0.161 3.839 11 F -0.109 7.109 12 N -0.595 5.595 13 C 0.115 3.885 14 C 0.048 3.952 15 N -0.542 5.542 16 C 0.180 3.820 17 C 0.073 3.927 18 N -0.397 5.397 19 N -0.224 5.224 20 N -0.221 5.221 21 N -0.400 5.400 22 C 0.046 3.954 23 C 0.119 3.881 24 H 0.184 0.816 25 H 0.322 0.678 26 H 0.357 0.643 27 H 0.205 0.795 28 H 0.232 0.768 29 H 0.085 0.915 30 H 0.105 0.895 31 H 0.043 0.957 32 H 0.063 0.937 33 H 0.052 0.948 34 H 0.099 0.901 35 H 0.043 0.957 36 H 0.109 0.891 37 H 0.108 0.892 38 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.047 19.231 1.566 26.419 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 -0.421 6.421 2 C 0.356 3.644 3 C -0.139 4.139 4 C -0.078 4.078 5 C 0.238 3.762 6 O -0.546 6.546 7 O -0.431 6.431 8 C -0.052 4.052 9 C -0.095 4.095 10 C 0.141 3.859 11 F -0.087 7.087 12 N -0.326 5.326 13 C -0.007 4.007 14 C -0.081 4.081 15 N -0.268 5.268 16 C 0.050 3.950 17 C -0.211 4.211 18 N -0.261 5.261 19 N -0.216 5.216 20 N -0.213 5.213 21 N -0.265 5.265 22 C -0.082 4.082 23 C -0.002 4.002 24 H 0.201 0.799 25 H 0.155 0.845 26 H 0.195 0.805 27 H 0.222 0.778 28 H 0.248 0.752 29 H 0.103 0.897 30 H 0.123 0.877 31 H 0.061 0.939 32 H 0.081 0.919 33 H 0.070 0.930 34 H 0.117 0.883 35 H 0.062 0.938 36 H 0.127 0.873 37 H 0.126 0.874 38 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges -17.564 19.385 1.421 26.198 hybrid contribution 0.265 -0.497 -0.230 0.608 sum -17.300 18.889 1.191 25.642 Atomic orbital electron populations 1.90855 1.13561 1.86822 1.50874 1.17827 0.86528 0.83121 0.76927 1.19685 0.99304 0.97004 0.97917 1.21588 0.91009 0.96177 0.99007 1.28831 0.76692 0.95038 0.75680 1.93995 1.63654 1.36302 1.60662 1.93312 1.61340 1.36111 1.52307 1.21769 0.95070 1.01151 0.87229 1.21530 0.92574 0.96520 0.98834 1.18144 0.87933 0.93670 0.86198 1.91662 1.61285 1.94470 1.61246 1.48199 1.08049 1.06134 1.70245 1.22129 0.78562 1.00351 0.99686 1.22420 0.99855 0.88950 0.96912 1.61742 1.07355 1.06345 1.51364 1.19828 0.85249 0.96220 0.93712 1.25884 0.98769 0.97124 0.99304 1.74567 1.02206 1.25046 1.24281 1.77931 1.07832 1.17672 1.18175 1.77899 1.21847 1.09708 1.11858 1.74542 0.96271 1.28217 1.27475 1.22550 0.86049 1.01641 0.97981 1.21909 0.97922 0.80873 0.99509 0.79928 0.84489 0.80546 0.77796 0.75178 0.89722 0.87700 0.93852 0.91888 0.92978 0.88303 0.93832 0.87274 0.87429 0.89318 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -14.20 16.29 -3.91 -0.06 -14.27 16 2 C 0.57 11.61 6.90 86.75 0.60 12.21 16 3 C -0.13 -1.93 4.62 -20.08 -0.09 -2.02 16 4 C -0.06 -0.79 7.39 22.74 0.17 -0.62 16 5 C 0.25 3.66 9.79 22.82 0.22 3.88 16 6 O -0.72 -25.50 17.83 -127.47 -2.27 -27.78 16 7 O -0.60 -17.40 17.23 -127.47 -2.20 -19.60 16 8 C -0.03 -0.22 9.74 22.52 0.22 0.00 16 9 C -0.08 -0.20 10.00 22.25 0.22 0.02 16 10 C 0.16 1.67 7.28 22.77 0.17 1.83 16 11 F -0.11 -1.57 16.63 44.97 0.75 -0.82 16 12 N -0.59 -12.25 3.00 -820.60 -2.46 -14.72 16 13 C 0.12 2.57 5.69 86.50 0.49 3.07 16 14 C 0.05 1.45 5.49 86.54 0.47 1.92 16 15 N -0.54 -17.08 4.62 -898.90 -4.15 -21.23 16 16 C 0.18 6.75 5.59 85.56 0.48 7.23 16 17 C 0.07 3.76 6.97 138.58 0.97 4.73 16 18 N -0.40 -23.24 12.43 -51.29 -0.64 -23.88 16 19 N -0.22 -14.09 13.47 37.02 0.50 -13.59 16 20 N -0.22 -13.76 13.47 37.02 0.50 -13.26 16 21 N -0.40 -22.76 11.52 -51.29 -0.59 -23.35 16 22 C 0.05 1.02 5.62 86.39 0.49 1.51 16 23 C 0.12 2.40 6.61 86.35 0.57 2.97 16 24 H 0.18 2.30 6.15 -2.91 -0.02 2.28 16 25 H 0.32 8.71 7.10 -74.05 -0.53 8.18 16 26 H 0.36 9.71 9.20 -74.05 -0.68 9.03 16 27 H 0.21 0.65 7.76 -2.91 -0.02 0.63 16 28 H 0.23 -1.39 8.06 -2.91 -0.02 -1.41 16 29 H 0.08 1.99 8.14 -2.39 -0.02 1.97 16 30 H 0.10 1.85 5.53 -2.39 -0.01 1.83 16 31 H 0.04 1.24 8.14 -2.39 -0.02 1.22 16 32 H 0.06 2.50 6.38 -2.39 -0.02 2.49 16 33 H 0.05 1.83 8.12 -2.39 -0.02 1.81 16 34 H 0.10 3.36 7.97 -2.39 -0.02 3.34 16 35 H 0.04 0.95 8.14 -2.39 -0.02 0.93 16 36 H 0.11 2.09 7.99 -2.39 -0.02 2.07 16 37 H 0.11 2.03 7.04 -2.39 -0.02 2.02 16 38 H 0.09 1.74 8.14 -2.39 -0.02 1.72 16 Total: -1.00 -90.54 332.05 -7.11 -97.65 By element: Atomic # 1 Polarization: 39.56 SS G_CDS: -1.45 Total: 38.11 kcal Atomic # 6 Polarization: 31.75 SS G_CDS: 4.97 Total: 36.73 kcal Atomic # 7 Polarization: -103.18 SS G_CDS: -6.85 Total: -110.03 kcal Atomic # 8 Polarization: -57.11 SS G_CDS: -4.53 Total: -61.64 kcal Atomic # 9 Polarization: -1.57 SS G_CDS: 0.75 Total: -0.82 kcal Total: -90.54 -7.11 -97.65 kcal The number of atoms in the molecule is 38 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. REAL300019950707.mol2 39 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 200.281 kcal (2) G-P(sol) polarization free energy of solvation -90.542 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 109.740 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.113 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.655 kcal (6) G-S(sol) free energy of system = (1) + (5) 102.627 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.37 seconds