Wall clock time and date at job start Mon Jan 13 2020 18:44:12 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.50702 * 119.99557 * 2 1 4 4 C 1.52997 * 109.47363 * 0.02562 * 3 2 1 5 5 O 1.42668 * 109.70084 * 295.01652 * 4 3 2 6 Xx 1.42105 * 108.79028 * 240.29616 * 5 4 3 7 6 O 1.41999 * 126.47370 * 179.87006 * 6 5 4 8 7 C 1.57023 * 107.04721 * 359.60715 * 6 5 4 9 8 C 1.39046 * 132.98263 * 180.26647 * 8 6 5 10 9 C 1.38104 * 119.71586 * 179.97438 * 9 8 6 11 10 C 1.38351 * 120.05598 * 0.02562 * 10 9 8 12 11 C 1.38410 * 120.37914 * 359.97438 * 11 10 9 13 12 C 1.37934 * 120.07631 * 0.04007 * 12 11 10 14 13 N 1.34771 * 120.00239 * 179.97438 * 2 1 3 15 14 C 1.46931 * 120.62911 * 179.97438 * 14 2 1 16 15 C 1.53188 * 108.77404 * 126.37432 * 15 14 2 17 16 C 1.53043 * 109.31511 * 54.63038 * 16 15 14 18 17 C 1.53037 * 109.54220 * 298.63820 * 17 16 15 19 18 C 1.50699 * 109.50078 * 181.31390 * 18 17 16 20 19 N 1.32108 * 126.52979 * 299.68868 * 19 18 17 21 20 N 1.28944 * 107.63747 * 179.86899 * 20 19 18 22 21 N 1.28793 * 108.89189 * 0.39861 * 21 20 19 23 22 N 1.28944 * 108.88938 * 359.74815 * 22 21 20 24 23 C 1.46924 * 120.63220 * 359.72262 * 14 2 1 25 24 H 1.08997 * 109.47341 * 240.00226 * 3 2 1 26 25 H 1.09000 * 109.47173 * 119.99970 * 3 2 1 27 26 H 1.09001 * 109.46855 * 54.94803 * 4 3 2 28 27 H 0.96700 * 114.00257 * 359.68760 * 7 6 5 29 28 H 1.08005 * 120.14118 * 359.97438 * 9 8 6 30 29 H 1.07997 * 119.97652 * 179.97438 * 10 9 8 31 30 H 1.08000 * 119.81407 * 180.02562 * 11 10 9 32 31 H 1.08003 * 119.96146 * 180.02562 * 12 11 10 33 32 H 1.09003 * 109.58494 * 246.16006 * 15 14 2 34 33 H 1.09000 * 109.58719 * 6.44519 * 15 14 2 35 34 H 1.08998 * 109.50198 * 174.58775 * 16 15 14 36 35 H 1.09002 * 109.49666 * 294.65032 * 16 15 14 37 36 H 1.09005 * 109.45186 * 58.66057 * 17 16 15 38 37 H 1.09001 * 109.46024 * 178.62940 * 17 16 15 39 38 H 1.08997 * 109.49449 * 301.38026 * 18 17 16 40 39 H 1.09003 * 109.58472 * 353.41645 * 24 14 2 41 40 H 1.09003 * 109.58660 * 113.83971 * 24 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 0.2272 2.4647 -1.2162 6 8 -0.0964 4.0799 -3.1453 7 6 1.4344 4.5363 -1.0049 8 6 1.9988 5.7986 -1.1510 9 6 2.8427 6.2885 -0.1737 10 6 3.1245 5.5248 0.9450 11 6 2.5644 4.2678 1.0936 12 6 1.7203 3.7681 0.1239 13 7 1.8867 -1.1671 0.0005 14 6 3.3559 -1.1832 0.0000 15 6 3.8399 -2.0479 1.1681 16 6 3.1961 -3.4331 1.0734 17 6 1.6748 -3.2982 1.1703 18 6 1.0436 -4.6652 1.1093 19 7 1.1380 -5.5314 0.1162 20 7 0.4627 -6.5791 0.4461 21 7 -0.0570 -6.3911 1.6095 22 7 0.2858 -5.2236 2.0361 23 6 1.1662 -2.4476 0.0072 24 1 2.5928 1.3630 -0.8900 25 1 2.5928 1.3630 0.8900 26 1 0.2876 2.3604 0.8422 27 1 -0.6787 3.4170 -3.5412 28 1 1.7782 6.3935 -2.0251 29 1 3.2837 7.2683 -0.2831 30 1 3.7846 5.9119 1.7071 31 1 2.7887 3.6776 1.9698 32 1 3.7164 -1.6029 -0.9392 33 1 3.7325 -0.1667 0.1144 34 1 4.9245 -2.1469 1.1226 35 1 3.5567 -1.5783 2.1102 36 1 3.4601 -3.8917 0.1204 37 1 3.5577 -4.0582 1.8898 38 1 1.4115 -2.8176 2.1125 39 1 0.0984 -2.2654 0.1289 40 1 1.3448 -2.9723 -0.9314 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019749568.mol2 41 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 18:44:12 Heat of formation + Delta-G solvation = 163.129490 kcal Electronic energy + Delta-G solvation = -27694.585309 eV Core-core repulsion = 23553.533930 eV Total energy + Delta-G solvation = -4141.051379 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 2.32 seconds Orbital eigenvalues (eV) -41.03093 -40.46116 -39.77253 -37.34163 -35.79412 -33.19317 -32.16392 -31.97848 -31.48563 -31.07960 -30.46698 -30.12279 -28.15804 -25.53058 -24.39982 -23.27646 -22.83452 -21.51844 -20.98496 -20.39859 -19.05366 -18.55337 -17.65460 -16.72435 -16.39997 -15.88889 -15.54569 -15.39706 -14.66983 -14.52171 -14.42572 -14.30352 -14.18646 -13.96239 -13.63219 -13.48736 -13.41126 -13.23031 -12.76959 -12.66640 -12.48235 -12.03515 -11.76738 -11.71025 -11.09280 -10.66331 -10.62266 -10.58666 -10.31362 -10.24683 -10.04179 -9.85451 -9.64762 -9.43474 -8.91449 -8.80707 -8.41288 -8.25485 -8.24393 -7.54567 -5.72132 -2.15306 0.15246 0.21478 2.60486 2.85329 3.13641 3.61341 3.73268 4.01298 4.19562 4.22109 4.38995 4.50369 4.63238 4.64904 4.77127 4.88258 4.92632 4.94709 5.07950 5.15529 5.22362 5.26144 5.35286 5.42549 5.49162 5.57770 5.64015 5.66312 5.69259 5.85385 5.96781 6.05427 6.14974 6.22008 6.31816 6.37111 6.62743 6.74506 6.84511 7.26640 7.55848 7.67524 8.09256 8.17231 8.41799 8.69142 11.44909 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.023269 B = 0.003027 C = 0.002830 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1203.019714 B = 9248.124971 C = 9892.920119 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.530 6.530 2 C 0.516 3.484 3 C -0.156 4.156 4 C 0.127 3.873 5 O -0.364 6.364 6 O -0.590 6.590 7 C 0.236 3.764 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.106 4.106 11 C -0.093 4.093 12 C -0.074 4.074 13 N -0.611 5.611 14 C 0.107 3.893 15 C -0.132 4.132 16 C -0.106 4.106 17 C 0.021 3.979 18 C 0.061 3.939 19 N -0.385 5.385 20 N -0.199 5.199 21 N -0.199 5.199 22 N -0.389 5.389 23 C 0.126 3.874 24 H 0.099 0.901 25 H 0.098 0.902 26 H 0.104 0.896 27 H 0.351 0.649 28 H 0.163 0.837 29 H 0.159 0.841 30 H 0.151 0.849 31 H 0.160 0.840 32 H 0.070 0.930 33 H 0.079 0.921 34 H 0.074 0.926 35 H 0.065 0.935 36 H 0.071 0.929 37 H 0.062 0.938 38 H 0.075 0.925 39 H 0.088 0.912 40 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.631 30.842 0.784 34.145 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 -0.406 6.406 2 C 0.303 3.697 3 C -0.196 4.196 4 C 0.063 3.937 5 O -0.303 6.303 6 O -0.422 6.422 7 C 0.220 3.780 8 C -0.141 4.141 9 C -0.101 4.101 10 C -0.123 4.123 11 C -0.111 4.111 12 C -0.075 4.075 13 N -0.344 5.344 14 C -0.016 4.016 15 C -0.171 4.171 16 C -0.145 4.145 17 C -0.002 4.002 18 C -0.222 4.222 19 N -0.249 5.249 20 N -0.190 5.190 21 N -0.190 5.190 22 N -0.253 5.253 23 C 0.004 3.996 24 H 0.117 0.883 25 H 0.116 0.884 26 H 0.121 0.879 27 H 0.187 0.813 28 H 0.180 0.820 29 H 0.176 0.824 30 H 0.168 0.832 31 H 0.178 0.822 32 H 0.089 0.911 33 H 0.098 0.902 34 H 0.092 0.908 35 H 0.084 0.916 36 H 0.089 0.911 37 H 0.081 0.919 38 H 0.093 0.907 39 H 0.107 0.893 40 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 13.754 30.221 0.822 33.214 hybrid contribution -0.213 0.045 -0.558 0.599 sum 13.541 30.267 0.264 33.159 Atomic orbital electron populations 1.90740 1.13794 1.87000 1.49028 1.20304 0.88042 0.84891 0.76439 1.22301 0.99490 0.93250 1.04598 1.20141 0.92430 0.87057 0.94084 1.95019 1.60518 1.45170 1.29605 1.93468 1.70510 1.37398 1.40790 1.31121 0.82398 0.90441 0.74048 1.21662 0.96792 0.93484 1.02166 1.21225 0.96564 1.00809 0.91485 1.21488 0.99197 0.93445 0.98216 1.21156 0.95134 0.96448 0.98365 1.22990 0.98024 0.95725 0.90753 1.48171 1.06761 1.06229 1.73273 1.21758 0.79872 1.00532 0.99444 1.21940 1.00188 0.96658 0.98285 1.21497 0.94547 0.95491 1.02973 1.19128 0.93587 0.89230 0.98255 1.24919 1.05612 0.98924 0.92698 1.74568 1.22372 1.00267 1.27735 1.77933 1.11862 1.19315 1.09912 1.77942 1.22927 1.10556 1.07604 1.74622 1.16635 1.04672 1.29356 1.21560 0.97537 0.81548 0.98990 0.88258 0.88358 0.87897 0.81283 0.81953 0.82353 0.83171 0.82212 0.91132 0.90226 0.90784 0.91612 0.91063 0.91907 0.90655 0.89322 0.90727 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 34. 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 -0.53 -11.39 14.84 -8.76 -0.13 -11.52 16 2 C 0.52 8.60 7.58 -10.99 -0.08 8.51 16 3 C -0.16 -1.75 3.74 -27.88 -0.10 -1.86 16 4 C 0.13 1.57 3.11 -27.98 -0.09 1.48 16 5 O -0.36 -6.37 13.94 -63.49 -0.89 -7.26 16 6 O -0.59 -9.83 18.54 -56.57 -1.05 -10.88 16 7 C 0.24 2.23 10.28 -38.81 -0.40 1.83 16 8 C -0.12 -0.66 10.09 -39.33 -0.40 -1.06 16 9 C -0.08 -0.18 10.04 -39.59 -0.40 -0.58 16 10 C -0.11 -0.21 10.04 -39.48 -0.40 -0.60 16 11 C -0.09 -0.36 10.04 -39.63 -0.40 -0.76 16 12 C -0.07 -0.59 5.56 -104.35 -0.58 -1.17 16 13 N -0.61 -9.89 2.98 -173.01 -0.52 -10.40 16 14 C 0.11 1.25 6.34 -3.71 -0.02 1.23 16 15 C -0.13 -1.61 6.08 -26.61 -0.16 -1.77 16 16 C -0.11 -1.87 5.15 -26.69 -0.14 -2.00 16 17 C 0.02 0.45 2.80 -91.86 -0.26 0.19 16 18 C 0.06 1.73 6.88 -156.73 -1.08 0.65 16 19 N -0.38 -11.68 12.43 32.43 0.40 -11.28 16 20 N -0.20 -6.46 13.47 60.35 0.81 -5.65 16 21 N -0.20 -6.52 13.47 60.35 0.81 -5.71 16 22 N -0.39 -12.16 12.43 32.43 0.40 -11.76 16 23 C 0.13 2.60 5.67 -3.91 -0.02 2.57 16 24 H 0.10 1.02 7.94 -51.93 -0.41 0.61 16 25 H 0.10 0.72 7.70 -51.93 -0.40 0.32 16 26 H 0.10 1.34 7.95 -51.93 -0.41 0.93 16 27 H 0.35 5.14 9.30 45.56 0.42 5.56 16 28 H 0.16 0.69 8.06 -52.48 -0.42 0.26 16 29 H 0.16 -0.13 8.06 -52.49 -0.42 -0.56 16 30 H 0.15 -0.13 8.06 -52.49 -0.42 -0.55 16 31 H 0.16 0.26 8.06 -52.48 -0.42 -0.16 16 32 H 0.07 0.81 8.14 -51.93 -0.42 0.38 16 33 H 0.08 0.65 5.93 -51.93 -0.31 0.34 16 34 H 0.07 0.71 8.14 -51.93 -0.42 0.29 16 35 H 0.07 0.77 8.14 -51.93 -0.42 0.35 16 36 H 0.07 1.32 8.14 -51.93 -0.42 0.89 16 37 H 0.06 1.15 8.14 -51.93 -0.42 0.73 16 38 H 0.08 1.63 8.14 -51.93 -0.42 1.20 16 39 H 0.09 2.08 7.01 -51.93 -0.36 1.71 16 40 H 0.07 1.61 8.14 -51.93 -0.42 1.19 16 LS Contribution 340.54 15.07 5.13 5.13 Total: -1.00 -43.50 340.54 -5.66 -49.16 By element: Atomic # 1 Polarization: 19.62 SS G_CDS: -6.12 Total: 13.49 kcal Atomic # 6 Polarization: 11.19 SS G_CDS: -4.52 Total: 6.66 kcal Atomic # 7 Polarization: -46.71 SS G_CDS: 1.92 Total: -44.79 kcal Atomic # 8 Polarization: -27.60 SS G_CDS: -2.06 Total: -29.66 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -43.50 -5.66 -49.16 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. REAL300019749568.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 212.294 kcal (2) G-P(sol) polarization free energy of solvation -43.503 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.791 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.661 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.164 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.129 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.33 seconds