Wall clock time and date at job start Fri Jan 17 2020 01:29:49 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 * 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 1.21931 * 1 3 3 O 1.21920 * 119.99844 * 2 1 4 4 C 1.50699 * 119.99703 * 180.02562 * 2 1 3 5 5 C 1.56160 * 116.61947 * 61.00891 * 4 2 1 6 6 C 1.54721 * 103.84706 * 163.68750 * 5 4 2 7 7 C 1.55915 * 104.39532 * 358.61276 * 6 5 4 8 8 C 1.53001 * 115.65080 * 200.19882 * 7 6 5 9 9 N 1.46902 * 109.46901 * 303.99103 * 8 7 6 10 10 H 1.00901 * 109.47186 * 59.99346 * 9 8 7 11 11 H 1.00902 * 109.46701 * 299.99335 * 9 8 7 12 12 C 1.46901 * 109.46784 * 179.97438 * 9 8 7 13 13 C 1.50701 * 109.46921 * 179.97438 * 12 9 8 14 14 C 1.38343 * 119.94003 * 269.71986 * 13 12 9 15 15 C 1.38395 * 120.24381 * 179.76377 * 14 13 12 16 16 C 1.37951 * 120.12173 * 0.51702 * 15 14 13 17 17 C 1.39415 * 119.87804 * 359.74089 * 16 15 14 18 Xx 1.57000 * 120.12376 * 179.97438 * 17 16 15 19 18 O 1.41994 * 120.00086 * 180.02562 * 18 17 16 20 19 O 1.42003 * 119.99673 * 0.02562 * 18 17 16 21 20 C 1.38003 * 119.93576 * 89.99747 * 13 12 9 22 21 C 1.56896 * 100.81000 * 326.00513 * 7 6 5 23 22 O 1.45391 * 104.73111 * 71.73284 * 7 6 5 24 23 C 1.47974 * 107.25232 * 290.25330 * 23 7 6 25 24 H 1.08997 * 110.54986 * 45.10102 * 5 4 2 26 25 H 1.08997 * 110.67887 * 282.33776 * 5 4 2 27 26 H 1.09000 * 110.44857 * 239.88260 * 6 5 4 28 27 H 1.08999 * 110.54828 * 117.39445 * 6 5 4 29 28 H 1.08992 * 109.47514 * 183.98643 * 8 7 6 30 29 H 1.09001 * 109.46652 * 63.98732 * 8 7 6 31 30 H 1.09002 * 109.47401 * 59.99682 * 12 9 8 32 31 H 1.09001 * 109.46874 * 299.99694 * 12 9 8 33 32 H 1.07998 * 119.87825 * 0.02562 * 14 13 12 34 33 H 1.07998 * 119.93855 * 180.23791 * 15 14 13 35 34 H 1.08001 * 120.06161 * 179.76973 * 16 15 14 36 35 H 0.96701 * 113.99744 * 179.97438 * 19 18 17 37 36 H 0.96701 * 113.99771 * 180.02562 * 20 18 17 38 37 H 1.08004 * 120.06256 * 359.95789 * 21 13 12 39 38 H 1.09004 * 112.29260 * 171.22723 * 22 7 6 40 39 H 1.08998 * 112.29572 * 298.45996 * 22 7 6 41 40 H 1.08994 * 110.34972 * 239.92129 * 24 23 7 42 41 H 1.09005 * 111.05682 * 117.39365 * 24 23 7 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.7365 -2.2488 -1.2221 6 6 2.9158 -3.2480 -1.1516 7 6 3.7500 -2.7768 0.0784 8 6 5.2024 -3.2564 0.1165 9 7 5.2359 -4.7231 0.0396 10 1 4.8045 -5.0246 -0.8212 11 1 4.7324 -5.1124 0.8226 12 6 6.6304 -5.1835 0.0756 13 6 6.6648 -6.6881 -0.0027 14 6 6.6345 -7.4408 1.1577 15 6 6.6608 -8.8229 1.0929 16 6 6.7282 -9.4575 -0.1301 17 6 6.7643 -8.7039 -1.3025 18 8 6.8788 -8.6500 -3.8898 19 8 6.8743 -10.8381 -2.7666 20 6 6.7321 -7.3124 -1.2316 21 6 3.5431 -1.2237 -0.0033 22 8 2.9403 -3.1322 1.2324 23 6 1.7604 -2.2393 1.2324 24 1 1.7688 -1.6841 -2.1538 25 1 0.7853 -2.7722 -1.1259 26 1 3.5146 -3.1951 -2.0608 27 1 2.5488 -4.2626 -0.9968 28 1 5.6684 -2.9306 1.0464 29 1 5.7463 -2.8357 -0.7292 30 1 7.0968 -4.8577 1.0054 31 1 7.1739 -4.7628 -0.7704 32 1 6.5859 -6.9480 2.1175 33 1 6.6331 -9.4057 2.0017 34 1 6.7524 -10.5361 -0.1793 35 1 6.9264 -9.1787 -4.6981 36 1 6.9222 -11.1869 -3.6673 37 1 6.7595 -6.7238 -2.1367 38 1 3.9319 -0.7080 0.8749 39 1 3.9337 -0.8026 -0.9296 40 1 1.7298 -1.6515 2.1498 41 1 0.8380 -2.8091 1.1192 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=0 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 REAL300018692301.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:29:49 Heat of formation + Delta-G solvation = 80.360784 kcal Electronic energy + Delta-G solvation = -25600.198401 eV Core-core repulsion = 21606.457462 eV Total energy + Delta-G solvation = -3993.740938 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.157 amu Computer time = 1.07 seconds Orbital eigenvalues (eV) -43.40612 -41.88771 -40.67217 -37.81917 -35.03621 -34.57840 -33.59710 -33.41944 -33.15512 -32.96672 -31.97981 -29.99673 -28.83674 -27.12372 -25.11810 -25.01104 -23.98770 -22.54589 -21.76070 -21.08407 -19.85359 -19.16732 -18.75756 -17.89850 -17.77633 -17.50918 -16.87772 -16.75546 -16.29532 -16.11052 -15.95814 -15.44200 -15.38630 -15.19947 -14.98422 -14.80761 -14.76417 -14.40972 -14.27613 -13.94397 -13.87930 -13.78280 -13.23985 -12.86695 -12.54197 -12.25638 -11.84036 -11.76015 -11.69590 -11.64679 -11.59723 -11.12972 -10.57589 -10.42369 -8.79899 -8.66671 -8.34839 -6.74620 -3.64908 -1.75558 -1.41999 -0.44229 0.93774 1.13177 1.38518 1.57706 1.82871 2.06512 2.16115 2.19227 2.36994 2.49274 2.61492 2.65978 2.70897 2.75632 2.99594 3.11931 3.29954 3.33204 3.34537 3.53009 3.67664 3.77386 3.87978 3.89871 3.97401 4.02658 4.32618 4.35463 4.54656 4.67165 4.86758 4.93233 5.01697 5.11649 5.18123 5.43457 5.55093 5.61220 6.00152 6.19146 9.39281 9.74738 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.520 3.480 3 O -0.679 6.679 4 C -0.147 4.147 5 C -0.104 4.104 6 C -0.151 4.151 7 C 0.039 3.961 8 C 0.035 3.965 9 N -0.511 5.511 10 H 0.429 0.571 11 H 0.436 0.564 12 C 0.048 3.952 13 C -0.125 4.125 14 C -0.083 4.083 15 C -0.070 4.070 16 C -0.079 4.079 17 C 0.299 3.701 18 O -0.648 6.648 19 O -0.631 6.631 20 C -0.089 4.089 21 C -0.107 4.107 22 O -0.397 6.397 23 C 0.075 3.925 24 H 0.074 0.926 25 H 0.075 0.925 26 H 0.075 0.925 27 H 0.072 0.928 28 H 0.144 0.856 29 H 0.149 0.851 30 H 0.154 0.846 31 H 0.149 0.851 32 H 0.164 0.836 33 H 0.176 0.824 34 H 0.179 0.821 35 H 0.345 0.655 36 H 0.346 0.654 37 H 0.177 0.823 38 H 0.087 0.913 39 H 0.090 0.910 40 H 0.080 0.920 41 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.197 -20.687 4.793 29.306 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 -0.593 6.593 2 C 0.352 3.648 3 O -0.594 6.594 4 C -0.150 4.150 5 C -0.142 4.142 6 C -0.189 4.189 7 C -0.002 4.002 8 C -0.087 4.087 9 N -0.002 5.002 10 H 0.262 0.738 11 H 0.269 0.731 12 C -0.074 4.074 13 C -0.126 4.126 14 C -0.102 4.102 15 C -0.088 4.088 16 C -0.096 4.096 17 C 0.285 3.715 18 O -0.478 6.478 19 O -0.460 6.460 20 C -0.107 4.107 21 C -0.146 4.146 22 O -0.318 6.318 23 C 0.000 4.000 24 H 0.092 0.908 25 H 0.094 0.906 26 H 0.094 0.906 27 H 0.091 0.909 28 H 0.162 0.838 29 H 0.167 0.833 30 H 0.172 0.828 31 H 0.167 0.833 32 H 0.182 0.818 33 H 0.193 0.807 34 H 0.196 0.804 35 H 0.182 0.818 36 H 0.183 0.817 37 H 0.194 0.806 38 H 0.106 0.894 39 H 0.108 0.892 40 H 0.099 0.901 41 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 20.210 -19.624 6.245 28.854 hybrid contribution -0.078 -1.640 -2.193 2.740 sum 20.132 -21.264 4.052 29.561 Atomic orbital electron populations 1.90732 1.17223 1.89673 1.61623 1.17306 0.85951 0.84324 0.77178 1.90710 1.73948 1.32882 1.61855 1.25418 0.94863 1.00799 0.93884 1.22490 0.96825 0.95486 0.99409 1.23342 0.98845 1.00461 0.96254 1.24082 0.87473 0.99511 0.89109 1.23529 0.99750 0.74682 1.10709 1.44397 1.16426 1.17532 1.21829 0.73844 0.73141 1.22578 0.81158 0.91765 1.11909 1.19303 1.09095 0.93557 0.90660 1.21727 0.95084 0.94461 0.98892 1.21446 0.97759 0.94297 0.95272 1.22013 0.95711 1.05584 0.86336 1.28636 1.02575 0.83304 0.56954 1.93398 1.99797 1.28778 1.25790 1.93437 1.99798 1.27647 1.25152 1.21436 0.98295 0.91820 0.99188 1.23884 0.97818 0.88915 1.03955 1.89416 1.37206 1.59861 1.45289 1.24207 0.85741 0.90479 0.99540 0.90771 0.90591 0.90599 0.90912 0.83765 0.83338 0.82823 0.83306 0.81841 0.80711 0.80380 0.81804 0.81701 0.80598 0.89447 0.89195 0.90137 0.89666 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.68 -15.32 18.00 -20.23 -0.36 -15.68 16 2 C 0.52 9.45 7.51 36.01 0.27 9.72 16 3 O -0.68 -14.84 17.46 -20.22 -0.35 -15.19 16 4 C -0.15 -1.11 1.43 -149.98 -0.22 -1.32 16 5 C -0.10 -0.34 5.93 -24.13 -0.14 -0.49 16 6 C -0.15 0.83 5.15 -24.27 -0.13 0.71 16 7 C 0.04 -0.27 1.50 -86.95 -0.13 -0.40 16 8 C 0.03 -0.57 5.44 -3.82 -0.02 -0.59 16 9 N -0.51 10.63 1.72 -115.06 -0.20 10.43 16 10 H 0.43 -9.16 7.83 -39.29 -0.31 -9.47 16 11 H 0.44 -9.34 8.61 -39.29 -0.34 -9.67 16 12 C 0.05 -1.03 5.50 -4.97 -0.03 -1.05 16 13 C -0.13 2.19 5.35 -104.67 -0.56 1.63 16 14 C -0.08 1.41 9.70 -39.49 -0.38 1.03 16 15 C -0.07 0.99 10.03 -39.63 -0.40 0.59 16 16 C -0.08 0.81 9.75 -39.25 -0.38 0.42 16 17 C 0.30 -2.39 9.80 -38.72 -0.38 -2.77 16 18 O -0.65 -0.53 17.25 -57.73 -1.00 -1.52 16 19 O -0.63 -0.98 17.25 -57.73 -1.00 -1.98 16 20 C -0.09 1.16 9.40 -39.25 -0.37 0.79 16 21 C -0.11 -0.12 5.68 -22.32 -0.13 -0.25 16 22 O -0.40 1.26 11.22 -35.23 -0.40 0.86 16 23 C 0.07 0.30 6.91 38.84 0.27 0.57 16 24 H 0.07 0.36 8.14 -51.93 -0.42 -0.06 16 25 H 0.08 0.33 7.88 -51.93 -0.41 -0.08 16 26 H 0.08 -0.62 8.14 -51.93 -0.42 -1.04 16 27 H 0.07 -0.56 8.14 -51.93 -0.42 -0.98 16 28 H 0.14 -2.52 8.14 -51.93 -0.42 -2.95 16 29 H 0.15 -2.72 8.14 -51.93 -0.42 -3.14 16 30 H 0.15 -3.60 8.08 -51.93 -0.42 -4.02 16 31 H 0.15 -3.36 8.08 -51.93 -0.42 -3.78 16 32 H 0.16 -3.22 8.06 -52.49 -0.42 -3.65 16 33 H 0.18 -2.74 8.06 -52.49 -0.42 -3.17 16 34 H 0.18 -1.61 7.77 -52.49 -0.41 -2.02 16 35 H 0.35 -0.29 8.90 45.56 0.41 0.12 16 36 H 0.35 -0.19 8.90 45.56 0.41 0.21 16 37 H 0.18 -2.34 7.77 -52.48 -0.41 -2.75 16 38 H 0.09 0.20 8.14 -51.93 -0.42 -0.23 16 39 H 0.09 0.09 8.14 -51.93 -0.42 -0.33 16 40 H 0.08 0.46 8.14 -51.93 -0.42 0.03 16 41 H 0.09 0.36 7.84 -51.93 -0.41 -0.04 16 LS Contribution 344.91 15.07 5.20 5.20 Total: 0.00 -48.94 344.91 -7.36 -56.30 By element: Atomic # 1 Polarization: -40.47 SS G_CDS: -6.53 Total: -47.01 kcal Atomic # 6 Polarization: 11.31 SS G_CDS: -2.72 Total: 8.59 kcal Atomic # 7 Polarization: 10.63 SS G_CDS: -0.20 Total: 10.43 kcal Atomic # 8 Polarization: -30.41 SS G_CDS: -3.10 Total: -33.51 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -48.94 -7.36 -56.30 kcal The number of atoms in the molecule is 41 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. REAL300018692301.mol2 42 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 136.661 kcal (2) G-P(sol) polarization free energy of solvation -48.940 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.721 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.360 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.301 kcal (6) G-S(sol) free energy of system = (1) + (5) 80.361 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.07 seconds