Wall clock time and date at job start Thu Jan 16 2020 22:58:56 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= 0 * 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 1.21922 * 1 3 3 O 1.21928 * 119.99977 * 2 1 4 4 C 1.50699 * 120.00294 * 180.02562 * 2 1 3 5 5 N 1.46897 * 109.47383 * 198.13590 * 4 2 1 6 6 H 1.00900 * 109.47661 * 185.35873 * 5 4 2 7 7 H 1.00912 * 109.47026 * 305.35889 * 5 4 2 8 8 C 1.46897 * 109.47146 * 65.35419 * 5 4 2 9 9 C 1.50699 * 109.47655 * 183.81113 * 8 5 4 10 10 C 1.37943 * 120.06434 * 106.11734 * 9 8 5 11 11 C 1.38394 * 120.12415 * 179.72742 * 10 9 8 12 12 C 1.38350 * 120.23978 * 0.54888 * 11 10 9 13 13 C 1.37989 * 120.12496 * 359.72649 * 12 11 10 14 14 C 1.39374 * 119.87432 * 0.02562 * 13 12 11 15 Xx 1.57006 * 120.11913 * 180.02562 * 14 13 12 16 15 O 1.41999 * 120.00103 * 311.50552 * 15 14 13 17 16 O 1.42002 * 119.99575 * 131.50412 * 15 14 13 18 17 C 1.50700 * 109.46743 * 78.13798 * 4 2 1 19 18 C 1.38214 * 120.00206 * 80.23877 * 18 4 2 20 19 C 1.38260 * 120.00050 * 180.29448 * 19 18 4 21 20 C 1.38211 * 119.99963 * 359.46586 * 20 19 18 22 21 C 1.38256 * 119.99908 * 0.25561 * 21 20 19 23 22 C 1.50702 * 119.99971 * 180.02562 * 22 21 20 24 23 F 1.39901 * 109.47267 * 359.97438 * 23 22 21 25 24 F 1.39902 * 109.47053 * 120.00001 * 23 22 21 26 25 F 1.39904 * 109.46866 * 239.99632 * 23 22 21 27 26 C 1.38213 * 120.00320 * 0.02562 * 22 21 20 28 27 H 1.08994 * 109.46918 * 318.13944 * 4 2 1 29 28 H 1.09004 * 109.47665 * 303.81413 * 8 5 4 30 29 H 1.08999 * 109.46876 * 63.80813 * 8 5 4 31 30 H 1.08002 * 119.94199 * 0.02562 * 10 9 8 32 31 H 1.07997 * 119.88217 * 180.28185 * 11 10 9 33 32 H 1.08000 * 119.93567 * 179.74873 * 12 11 10 34 33 H 1.07999 * 120.06717 * 179.97438 * 13 12 11 35 34 H 0.96702 * 113.99804 * 4.90517 * 16 15 14 36 35 H 0.96696 * 113.99970 * 0.02562 * 17 15 14 37 36 H 1.07999 * 119.99962 * 0.03509 * 19 18 4 38 37 H 1.07998 * 120.00151 * 179.74092 * 20 19 18 39 38 H 1.08002 * 120.00100 * 180.27431 * 21 20 19 40 39 H 1.07991 * 120.00513 * 179.97438 * 27 22 21 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 3.3574 -1.0712 0.4306 6 1 3.8851 -1.9271 0.3463 7 1 3.7751 -0.3598 -0.1506 8 6 3.3658 -0.6267 1.8307 9 6 4.7769 -0.2972 2.2448 10 6 5.1638 1.0184 2.3944 11 6 6.4577 1.3223 2.7801 12 6 7.3731 0.3100 3.0067 13 6 6.9985 -1.0093 2.8545 14 6 5.6953 -1.3212 2.4713 15 8 6.0710 -3.7092 1.5399 16 8 4.0633 -3.2875 2.8967 17 6 1.9710 -1.8854 -1.3914 18 6 2.8622 -1.4154 -2.3375 19 6 2.8564 -1.9437 -3.6152 20 6 1.9669 -2.9494 -3.9432 21 6 1.0794 -3.4235 -2.9951 22 6 0.1099 -4.5205 -3.3525 23 9 0.2973 -4.8916 -4.6883 24 9 0.3316 -5.6267 -2.5252 25 9 -1.1998 -4.0612 -3.1759 26 6 1.0811 -2.8915 -1.7195 27 1 1.4917 -2.0027 0.6849 28 1 2.7404 0.2600 1.9343 29 1 2.9769 -1.4219 2.4666 30 1 4.4543 1.8127 2.2149 31 1 6.7551 2.3535 2.9004 32 1 8.3827 0.5529 3.3036 33 1 7.7140 -1.7988 3.0313 34 1 6.9024 -3.3212 1.2344 35 1 3.5812 -2.6106 3.3910 36 1 3.5603 -0.6326 -2.0800 37 1 3.5500 -1.5735 -4.3557 38 1 1.9654 -3.3651 -4.9400 39 1 0.3876 -3.2615 -0.9790 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018048554.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:58:56 Heat of formation + Delta-G solvation = -45.188851 kcal Electronic energy + Delta-G solvation = -32293.381844 eV Core-core repulsion = 27103.602268 eV Total energy + Delta-G solvation = -5189.779576 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 2.06 seconds Orbital eigenvalues (eV) -51.33371 -48.85330 -48.80582 -42.79173 -40.86738 -39.97965 -38.83386 -35.33702 -34.59711 -33.57837 -33.39020 -33.06490 -32.60519 -31.90492 -28.63884 -27.53978 -27.03064 -24.03909 -23.84962 -23.16157 -22.73984 -21.36464 -19.82679 -19.75954 -19.65524 -19.52571 -18.45443 -17.87010 -17.55859 -17.12964 -16.93759 -16.45692 -16.34247 -16.02960 -15.95674 -15.88160 -15.71846 -15.55890 -15.50999 -15.32845 -15.23797 -15.13459 -14.95812 -14.92622 -14.54921 -14.33135 -14.19608 -14.07062 -13.80152 -13.71548 -13.31941 -12.76062 -12.60866 -12.44980 -11.77691 -11.61042 -10.83941 -10.72766 -10.65592 -10.64001 -10.55110 -10.42950 -10.33930 -9.81268 -6.98897 -2.94429 -0.69116 -0.39866 -0.32574 -0.11267 0.86825 1.47496 2.04854 2.10379 2.25932 2.45821 2.53191 2.73901 2.81018 2.87150 3.03209 3.19021 3.23114 3.33987 3.48341 3.53632 3.62404 3.76300 3.80092 3.81797 3.85015 3.95221 4.03759 4.14209 4.16777 4.29133 4.38599 4.51357 4.59735 4.70835 4.87066 4.95274 4.96208 5.02873 5.05064 5.25927 5.47823 6.07269 6.34304 7.61565 7.83345 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.494 3.506 3 O -0.680 6.680 4 C 0.030 3.970 5 N -0.467 5.467 6 H 0.434 0.566 7 H 0.436 0.564 8 C 0.037 3.963 9 C -0.126 4.126 10 C -0.040 4.040 11 C -0.089 4.089 12 C -0.040 4.040 13 C -0.111 4.111 14 C 0.214 3.786 15 O -0.609 6.609 16 O -0.641 6.641 17 C -0.115 4.115 18 C -0.083 4.083 19 C -0.103 4.103 20 C -0.066 4.066 21 C -0.191 4.191 22 C 0.507 3.493 23 F -0.174 7.174 24 F -0.181 7.181 25 F -0.185 7.185 26 C -0.056 4.056 27 H 0.151 0.849 28 H 0.151 0.849 29 H 0.145 0.855 30 H 0.187 0.813 31 H 0.189 0.811 32 H 0.200 0.800 33 H 0.182 0.818 34 H 0.338 0.662 35 H 0.324 0.676 36 H 0.167 0.833 37 H 0.179 0.821 38 H 0.158 0.842 39 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.781 6.910 4.056 21.342 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 -0.611 6.611 2 C 0.328 3.672 3 O -0.597 6.597 4 C -0.077 4.077 5 N 0.038 4.962 6 H 0.268 0.732 7 H 0.273 0.727 8 C -0.085 4.085 9 C -0.127 4.127 10 C -0.058 4.058 11 C -0.107 4.107 12 C -0.058 4.058 13 C -0.128 4.128 14 C 0.199 3.801 15 O -0.435 6.435 16 O -0.468 6.468 17 C -0.116 4.116 18 C -0.101 4.101 19 C -0.121 4.121 20 C -0.084 4.084 21 C -0.193 4.193 22 C 0.453 3.547 23 F -0.156 7.156 24 F -0.162 7.162 25 F -0.166 7.166 26 C -0.075 4.075 27 H 0.168 0.832 28 H 0.169 0.831 29 H 0.163 0.837 30 H 0.204 0.796 31 H 0.206 0.794 32 H 0.216 0.784 33 H 0.200 0.800 34 H 0.172 0.828 35 H 0.159 0.841 36 H 0.185 0.815 37 H 0.196 0.804 38 H 0.176 0.824 39 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 18.924 6.349 4.073 20.372 hybrid contribution -0.674 -1.257 -0.193 1.439 sum 18.250 5.092 3.880 19.340 Atomic orbital electron populations 1.90890 1.19408 1.89353 1.61432 1.18217 0.86320 0.85916 0.76750 1.90768 1.72978 1.33266 1.62650 1.23154 0.81885 1.05914 0.96766 1.43777 1.15360 1.20835 1.16214 0.73196 0.72722 1.22721 0.96567 1.08644 0.80611 1.19954 0.94201 0.89846 1.08658 1.21872 0.98645 0.90932 0.94370 1.22268 0.91495 1.03404 0.93502 1.22059 1.03034 0.86397 0.94277 1.22136 0.92951 0.99051 0.98709 1.30040 0.92505 0.52118 1.05410 1.94174 1.38633 1.31053 1.79635 1.94250 1.45942 1.30215 1.76369 1.19241 0.99952 0.97803 0.94592 1.21589 0.97516 0.97895 0.93126 1.21571 0.98678 0.94887 0.96950 1.21495 0.92214 0.95274 0.99431 1.19993 1.01218 1.00575 0.97486 1.18413 0.79990 0.81857 0.74473 1.93172 1.95019 1.92392 1.34991 1.93223 1.94541 1.56141 1.72285 1.93235 1.39531 1.88771 1.95068 1.20765 0.97040 0.94186 0.95497 0.83178 0.83118 0.83716 0.79628 0.79356 0.78356 0.80038 0.82834 0.84141 0.81526 0.80401 0.82401 0.84810 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.70 -20.59 18.00 19.05 0.34 -20.24 16 2 C 0.49 7.27 6.42 71.24 0.46 7.73 16 3 O -0.68 -10.62 15.74 19.03 0.30 -10.32 16 4 C 0.03 -0.05 2.52 43.42 0.11 0.06 16 5 N -0.47 6.76 1.26 -503.40 -0.63 6.12 16 6 H 0.43 -7.49 8.52 -89.69 -0.76 -8.25 16 7 H 0.44 -8.22 6.46 -89.68 -0.58 -8.80 16 8 C 0.04 -0.55 4.89 85.56 0.42 -0.13 16 9 C -0.13 2.45 5.36 -19.65 -0.11 2.34 16 10 C -0.04 0.92 9.66 22.24 0.21 1.14 16 11 C -0.09 2.32 10.04 22.33 0.22 2.55 16 12 C -0.04 1.05 10.03 22.24 0.22 1.27 16 13 C -0.11 2.36 9.88 22.48 0.22 2.58 16 14 C 0.21 -3.48 8.81 22.83 0.20 -3.28 16 15 O -0.61 -2.62 17.89 -127.47 -2.28 -4.90 16 16 O -0.64 -3.50 16.99 -127.47 -2.17 -5.67 16 17 C -0.12 0.02 4.83 -19.86 -0.10 -0.08 16 18 C -0.08 0.50 9.30 22.27 0.21 0.70 16 19 C -0.10 0.61 10.05 22.27 0.22 0.84 16 20 C -0.07 0.07 9.43 22.27 0.21 0.28 16 21 C -0.19 -0.82 5.37 -19.87 -0.11 -0.93 16 22 C 0.51 3.68 3.32 71.24 0.24 3.92 16 23 F -0.17 -1.10 15.97 44.97 0.72 -0.38 16 24 F -0.18 -1.56 17.24 44.97 0.78 -0.78 16 25 F -0.18 -2.05 17.24 44.97 0.78 -1.28 16 26 C -0.06 -0.26 9.22 22.27 0.21 -0.05 16 27 H 0.15 -0.38 7.97 -2.39 -0.02 -0.39 16 28 H 0.15 -1.73 6.07 -2.38 -0.01 -1.74 16 29 H 0.15 -2.09 5.00 -2.39 -0.01 -2.10 16 30 H 0.19 -4.39 7.99 -2.91 -0.02 -4.42 16 31 H 0.19 -5.65 8.06 -2.91 -0.02 -5.67 16 32 H 0.20 -6.17 8.06 -2.91 -0.02 -6.19 16 33 H 0.18 -4.06 8.06 -2.91 -0.02 -4.09 16 34 H 0.34 -2.24 8.83 -74.06 -0.65 -2.90 16 35 H 0.32 -1.12 6.60 -74.06 -0.49 -1.61 16 36 H 0.17 -2.37 6.74 -2.91 -0.02 -2.39 16 37 H 0.18 -2.28 8.06 -2.91 -0.02 -2.30 16 38 H 0.16 -0.65 7.16 -2.91 -0.02 -0.67 16 39 H 0.13 0.71 8.04 -2.92 -0.02 0.69 16 Total: 0.00 -67.33 351.07 -2.04 -69.37 By element: Atomic # 1 Polarization: -48.14 SS G_CDS: -2.71 Total: -50.86 kcal Atomic # 6 Polarization: 16.09 SS G_CDS: 2.85 Total: 18.94 kcal Atomic # 7 Polarization: 6.76 SS G_CDS: -0.63 Total: 6.12 kcal Atomic # 8 Polarization: -37.33 SS G_CDS: -3.80 Total: -41.13 kcal Atomic # 9 Polarization: -4.71 SS G_CDS: 2.27 Total: -2.44 kcal Total: -67.33 -2.04 -69.37 kcal The number of atoms in the molecule is 39 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. REAL300018048554.mol2 40 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 24.180 kcal (2) G-P(sol) polarization free energy of solvation -67.333 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -43.152 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -69.369 kcal (6) G-S(sol) free energy of system = (1) + (5) -45.189 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.06 seconds