Wall clock time and date at job start Mon Jan 13 2020 18:21:23 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 1.22290 * 1 3 3 O 1.22292 * 119.99843 * 2 1 4 4 C 1.47386 * 120.00365 * 179.72045 * 2 1 3 5 5 C 1.34002 * 124.73598 * 85.01710 * 4 2 1 6 6 C 1.47803 * 124.73082 * 0.02748 * 5 4 2 7 7 O 1.21531 * 119.99983 * 5.01883 * 6 5 4 8 8 N 1.34777 * 119.99692 * 185.02133 * 6 5 4 9 9 C 1.39738 * 119.99484 * 185.80608 * 8 6 5 10 10 C 1.38900 * 120.07841 * 26.23173 * 9 8 6 11 11 C 1.38118 * 119.92517 * 180.02562 * 10 9 8 12 12 C 1.38267 * 120.07798 * 0.02562 * 11 10 9 13 13 C 1.38315 * 120.15078 * 359.97438 * 12 11 10 14 Xx 1.80999 * 119.96733 * 180.02562 * 13 12 11 15 14 F 9.03876 * 113.57954 * 226.49675 * 5 1 2 16 15 F 1.61004 * 89.99800 * 315.00261 * 14 13 12 17 16 F 1.60997 * 90.00334 * 135.00050 * 14 13 12 18 17 F 1.61003 * 89.99941 * 44.99953 * 14 13 12 19 18 F 1.60997 * 90.00193 * 225.00206 * 14 13 12 20 19 C 1.38076 * 120.07591 * 359.72173 * 13 12 11 21 20 C 1.51117 * 110.53205 * 180.02562 * 5 4 2 22 21 C 1.54540 * 104.91485 * 343.29204 * 21 5 4 23 22 C 1.51118 * 124.73581 * 264.72534 * 4 2 1 24 23 H 0.96993 * 119.99974 * 5.80517 * 8 6 5 25 24 H 1.08001 * 120.03824 * 359.97438 * 10 9 8 26 25 H 1.08001 * 119.96286 * 179.97438 * 11 10 9 27 26 H 1.08002 * 119.92928 * 179.97438 * 12 11 10 28 27 H 1.08000 * 120.04369 * 180.02562 * 20 13 12 29 28 H 1.08992 * 110.35525 * 102.15698 * 21 5 4 30 29 H 1.09000 * 110.34996 * 224.43810 * 21 5 4 31 30 H 1.08996 * 110.94280 * 143.43649 * 22 21 5 32 31 H 1.08999 * 110.95183 * 267.14612 * 22 21 5 33 32 H 1.09006 * 110.60807 * 315.60585 * 23 4 2 34 33 H 1.08997 * 110.01479 * 77.83420 * 23 4 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9599 -1.2763 0.0062 5 6 2.2589 -1.9907 -1.0874 6 6 1.8960 -1.6083 -2.4682 7 8 1.3633 -0.5372 -2.6820 8 7 2.1560 -2.4476 -3.4902 9 6 1.9254 -2.0384 -4.8062 10 6 1.9636 -0.6888 -5.1324 11 6 1.7347 -0.2877 -6.4341 12 6 1.4671 -1.2279 -7.4119 13 6 1.4282 -2.5727 -7.0907 14 9 0.7694 -4.8904 -9.5178 15 9 -0.1252 -2.8811 -8.9237 16 9 2.2815 -4.7173 -7.8261 17 9 2.1015 -3.0516 -9.3679 18 9 0.0548 -4.5468 -7.3819 19 6 1.6624 -2.9811 -5.7927 20 6 3.0188 -3.2418 -0.7118 21 6 3.5179 -2.9867 0.7284 22 6 2.4894 -1.9589 1.2462 23 1 2.5032 -3.3357 -3.3121 24 1 2.1713 0.0463 -4.3688 25 1 1.7639 0.7616 -6.6883 26 1 1.2880 -0.9116 -8.4290 27 1 1.6323 -4.0312 -5.5425 28 1 2.3582 -4.1083 -0.7362 29 1 3.8633 -3.3888 -1.3851 30 1 3.4890 -3.9026 1.3186 31 1 4.5206 -2.5595 0.7235 32 1 2.9728 -1.2371 1.9047 33 1 1.6778 -2.4656 1.7684 RHF calculation, no. of doubly occupied orbitals= 61 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674718.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 18:21:23 Heat of formation + Delta-G solvation = 219.304191 kcal Electronic energy + Delta-G solvation = -29439.758584 eV Core-core repulsion = 24053.212428 eV Total energy + Delta-G solvation = -5386.546156 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 324.080 amu Computer time = 37.28 seconds Orbital eigenvalues (eV) -44.32732 -44.18486 -44.12509 -44.02999 -43.47888 -42.28491 -40.66573 -39.53487 -38.24214 -36.37776 -34.92370 -32.58724 -31.82912 -30.25440 -29.40124 -25.17954 -24.33997 -23.01844 -22.57668 -21.20647 -20.06111 -18.54000 -17.94838 -17.80918 -17.11816 -16.69451 -16.37376 -15.88277 -15.69473 -15.49595 -15.37904 -15.24856 -15.13077 -14.92682 -14.70501 -14.27700 -14.18988 -14.12508 -14.09695 -13.98938 -13.88606 -13.84938 -13.64706 -13.58272 -13.55364 -13.52947 -13.27394 -12.80587 -12.26383 -12.21603 -12.07395 -12.02369 -11.86060 -11.35217 -11.24901 -10.82139 -10.53307 -10.34970 -9.95742 -9.81205 -9.68607 -5.20235 -4.74288 -3.24638 -0.75135 -0.61265 0.22460 1.48351 1.74127 2.14441 2.77912 2.84968 3.08731 3.20037 3.31666 3.54477 3.59333 3.74797 3.98885 4.10229 4.14021 4.18566 4.35822 4.61644 4.66870 4.72606 4.81621 4.83452 4.85820 4.94674 5.13467 5.16412 5.20277 5.36610 5.47196 6.08143 6.79926 7.89077 8.20142 Molecular weight = 324.08amu Principal moments of inertia in cm(-1) A = 0.020975 B = 0.003392 C = 0.003143 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1334.577649 B = 8253.372823 C = 8907.939542 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.728 6.728 2 C 0.518 3.482 3 O -0.727 6.727 4 C -0.096 4.096 5 C -0.212 4.212 6 C 0.565 3.435 7 O -0.531 6.531 8 N -0.642 5.642 9 C 0.219 3.781 10 C -0.127 4.127 11 C -0.003 4.003 12 C -0.119 4.119 13 C 0.361 3.639 14 F -0.218 7.218 15 F -0.152 7.152 16 F -0.166 7.166 17 F -0.154 7.154 18 F -0.166 7.166 19 C -0.151 4.151 20 C -0.073 4.073 21 C -0.104 4.104 22 C -0.095 4.095 23 H 0.439 0.561 24 H 0.163 0.837 25 H 0.228 0.772 26 H 0.199 0.801 27 H 0.194 0.806 28 H 0.106 0.894 29 H 0.108 0.892 30 H 0.116 0.884 31 H 0.083 0.917 32 H 0.071 0.929 33 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.771 -9.309 -9.168 16.315 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 -0.646 6.646 2 C 0.357 3.643 3 O -0.645 6.645 4 C -0.100 4.100 5 C -0.215 4.215 6 C 0.357 3.643 7 O -0.407 6.407 8 N -0.288 5.288 9 C 0.122 3.878 10 C -0.147 4.147 11 C -0.020 4.020 12 C -0.137 4.137 13 C 0.355 3.645 14 F -0.218 7.218 15 F -0.151 7.151 16 F -0.164 7.164 17 F -0.152 7.152 18 F -0.164 7.164 19 C -0.171 4.171 20 C -0.110 4.110 21 C -0.141 4.141 22 C -0.132 4.132 23 H 0.280 0.720 24 H 0.180 0.820 25 H 0.244 0.756 26 H 0.216 0.784 27 H 0.211 0.789 28 H 0.124 0.876 29 H 0.127 0.873 30 H 0.134 0.866 31 H 0.102 0.898 32 H 0.090 0.910 33 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges 9.237 -8.202 -9.147 15.371 hybrid contribution -0.585 -1.135 -0.703 1.457 sum 8.653 -9.337 -9.850 16.095 Atomic orbital electron populations 1.90710 1.19471 1.91275 1.63156 1.17178 0.85669 0.86718 0.74708 1.90697 1.74425 1.36105 1.63279 1.24682 0.91410 0.95197 0.98696 1.22134 1.08208 1.01640 0.89526 1.18641 0.76800 0.83352 0.85501 1.90865 1.40749 1.24733 1.84384 1.43254 1.64050 1.19943 1.01532 1.17268 0.96819 0.90588 0.83165 1.22226 0.98207 0.95112 0.99178 1.21774 0.93594 0.99665 0.86986 1.22185 1.01998 0.83746 1.05770 1.27046 1.08404 0.64720 0.64319 2.00000 1.99595 1.53377 1.68811 1.99920 1.93071 1.36872 1.85252 1.99918 1.89146 1.72404 1.54975 1.99918 1.95668 1.42880 1.76768 1.99919 1.97763 1.75174 1.43575 1.21048 1.05276 1.04787 0.86008 1.21328 0.99353 0.92414 0.97879 1.22413 0.97637 0.98815 0.95285 1.21424 0.99865 0.98185 0.93682 0.71959 0.81997 0.75608 0.78440 0.78935 0.87599 0.87332 0.86613 0.89827 0.91021 0.88803 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 936. 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 -0.73 -53.41 18.01 17.81 0.32 -53.09 16 2 C 0.52 34.09 6.04 70.23 0.42 34.51 16 3 O -0.73 -52.82 18.01 17.81 0.32 -52.50 16 4 C -0.10 -4.49 6.00 -18.29 -0.11 -4.60 16 5 C -0.21 -7.47 6.16 -18.16 -0.11 -7.58 16 6 C 0.57 19.85 7.60 86.77 0.66 20.51 16 7 O -0.53 -24.79 12.52 -3.81 -0.05 -24.84 16 8 N -0.64 -13.57 5.34 -306.19 -1.63 -15.21 16 9 C 0.22 4.24 6.40 38.21 0.24 4.49 16 10 C -0.13 -2.45 8.70 22.40 0.19 -2.25 16 11 C 0.00 -0.03 10.04 22.25 0.22 0.19 16 12 C -0.12 -1.57 8.62 22.30 0.19 -1.37 16 13 C 0.36 7.19 4.82 22.25 0.11 7.29 16 14 F -0.22 -8.80 16.66 44.97 0.75 -8.05 16 15 F -0.15 -4.83 15.31 44.97 0.69 -4.14 16 16 F -0.17 -5.18 15.29 44.97 0.69 -4.49 16 17 F -0.15 -4.64 15.30 44.97 0.69 -3.95 16 18 F -0.17 -5.51 15.32 44.97 0.69 -4.82 16 19 C -0.15 -2.62 8.51 22.40 0.19 -2.43 16 20 C -0.07 -1.42 5.98 30.50 0.18 -1.23 16 21 C -0.10 -2.07 7.13 31.58 0.23 -1.84 16 22 C -0.09 -3.13 6.72 30.44 0.20 -2.92 16 23 H 0.44 5.39 8.04 -92.71 -0.75 4.64 16 24 H 0.16 4.22 5.90 -2.91 -0.02 4.20 16 25 H 0.23 0.59 8.06 -2.91 -0.02 0.56 16 26 H 0.20 1.92 7.39 -2.91 -0.02 1.90 16 27 H 0.19 2.84 7.39 -2.91 -0.02 2.82 16 28 H 0.11 1.52 8.14 -2.39 -0.02 1.50 16 29 H 0.11 1.32 8.09 -2.39 -0.02 1.30 16 30 H 0.12 1.46 8.14 -2.39 -0.02 1.44 16 31 H 0.08 1.51 8.14 -2.39 -0.02 1.49 16 32 H 0.07 2.46 8.14 -2.38 -0.02 2.44 16 33 H 0.09 2.88 8.14 -2.39 -0.02 2.86 16 Total: -1.00 -107.32 310.06 4.14 -103.18 By element: Atomic # 1 Polarization: 26.10 SS G_CDS: -0.95 Total: 25.16 kcal Atomic # 6 Polarization: 40.14 SS G_CDS: 2.63 Total: 42.76 kcal Atomic # 7 Polarization: -13.57 SS G_CDS: -1.63 Total: -15.21 kcal Atomic # 8 Polarization: -131.02 SS G_CDS: 0.59 Total: -130.43 kcal Atomic # 9 Polarization: -28.96 SS G_CDS: 3.50 Total: -25.46 kcal Total: -107.32 4.14 -103.18 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. REAL300000674718.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 322.480 kcal (2) G-P(sol) polarization free energy of solvation -107.319 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.161 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.143 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.176 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.304 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.28 seconds