Wall clock time and date at job start Fri Jan 17 2020 01:02:42 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 1.21915 * 1 3 3 O 1.21923 * 120.00182 * 2 1 4 4 C 1.50703 * 119.99946 * 180.02562 * 2 1 3 5 5 H 1.09004 * 109.47692 * 276.15712 * 4 2 1 6 6 C 1.53182 * 109.47333 * 156.15095 * 4 2 1 7 7 C 1.53150 * 108.88590 * 183.44082 * 6 4 2 8 8 C 1.52837 * 117.68181 * 268.50277 * 7 6 4 9 9 C 1.52905 * 117.74427 * 199.64323 * 7 6 4 10 10 C 1.53152 * 115.00457 * 53.93071 * 7 6 4 11 11 C 1.53180 * 108.88714 * 306.06251 * 10 7 6 12 12 C 1.52932 * 109.47443 * 36.16749 * 4 2 1 13 13 H 1.08994 * 109.41859 * 303.08077 * 12 4 2 14 14 N 1.46902 * 109.41326 * 62.87239 * 12 4 2 15 15 H 1.00904 * 109.46999 * 306.21252 * 14 12 4 16 16 H 1.00895 * 109.47452 * 66.21563 * 14 12 4 17 17 C 1.46899 * 109.46974 * 186.21654 * 14 12 4 18 18 C 1.50702 * 109.47124 * 179.97438 * 17 14 12 19 19 C 1.38373 * 119.87870 * 269.72835 * 18 17 14 20 20 C 1.37972 * 120.12200 * 179.76505 * 19 18 17 21 21 C 1.39392 * 119.87903 * 0.48185 * 20 19 18 22 Xx 1.56995 * 120.12665 * 179.79183 * 21 20 19 23 22 O 1.41994 * 120.00419 * 179.97438 * 22 21 20 24 23 O 1.42001 * 119.99492 * 359.97438 * 22 21 20 25 24 C 1.39401 * 119.75425 * 359.77116 * 21 20 19 26 25 C 1.37973 * 119.87248 * 359.97438 * 25 21 20 27 26 H 1.09003 * 109.56690 * 63.62338 * 6 4 2 28 27 H 1.09002 * 109.56619 * 303.26460 * 6 4 2 29 28 H 1.09001 * 117.50653 * 144.77615 * 8 7 6 30 29 H 1.08998 * 117.50281 * 359.75734 * 8 7 6 31 30 H 1.08993 * 117.49434 * 0.15122 * 9 7 6 32 31 H 1.08998 * 117.54194 * 215.07752 * 9 7 6 33 32 H 1.09009 * 109.56592 * 65.88120 * 10 7 6 34 33 H 1.09004 * 109.56945 * 186.23811 * 10 7 6 35 34 H 1.08994 * 109.47461 * 176.56440 * 11 10 7 36 35 H 1.09000 * 109.47073 * 296.57346 * 11 10 7 37 36 H 1.08996 * 109.47411 * 299.99892 * 17 14 12 38 37 H 1.09000 * 109.47192 * 59.99845 * 17 14 12 39 38 H 1.07997 * 119.93575 * 0.02562 * 19 18 17 40 39 H 1.07999 * 120.06543 * 180.23711 * 20 19 18 41 40 H 0.96698 * 114.00427 * 180.02562 * 23 22 21 42 41 H 0.96710 * 113.99968 * 180.02562 * 24 22 21 43 42 H 1.07990 * 120.05974 * 179.97438 * 25 21 20 44 43 H 1.08009 * 119.93251 * 180.02562 * 26 25 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 1 2.0589 -1.6755 1.0210 6 6 3.3719 -1.0867 -0.5844 7 6 4.0942 -2.4351 -0.6586 8 6 4.9472 -2.8505 0.5396 9 6 5.6194 -2.4207 -0.7663 10 6 3.3363 -3.5351 -1.4077 11 6 1.9382 -3.6774 -0.7981 12 6 1.2195 -2.3283 -0.8519 13 1 0.2056 -2.4425 -0.4687 14 7 1.1642 -1.8598 -2.2431 15 1 0.7775 -0.9282 -2.2692 16 1 2.0954 -1.8484 -2.6315 17 6 0.3162 -2.7642 -3.0310 18 6 0.2589 -2.2833 -4.4581 19 6 -0.7304 -1.3979 -4.8480 20 6 -0.7846 -0.9506 -6.1520 21 6 0.1535 -1.4000 -7.0799 22 8 1.0517 -1.3577 -9.5093 23 8 -0.9167 0.0141 -8.9680 24 6 1.1449 -2.2960 -6.6828 25 6 1.1928 -2.7327 -5.3749 26 1 3.9330 -0.4068 0.0568 27 1 3.2878 -0.6620 -1.5848 28 1 4.9746 -3.9098 0.7951 29 1 4.9996 -2.1621 1.3831 30 1 6.1135 -1.4494 -0.7821 31 1 6.0894 -3.1973 -1.3697 32 1 3.2498 -3.2668 -2.4607 33 1 3.8738 -4.4786 -1.3125 34 1 1.3688 -4.4153 -1.3631 35 1 2.0253 -4.0017 0.2389 36 1 0.7339 -3.7706 -3.0029 37 1 -0.6898 -2.7766 -2.6115 38 1 -1.4589 -1.0532 -4.1291 39 1 -1.5549 -0.2566 -6.4544 40 1 0.9347 -0.9938 -10.3976 41 1 -0.8724 0.2646 -9.9010 42 1 1.8740 -2.6477 -7.3977 43 1 1.9607 -3.4266 -5.0661 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 REAL300018538968.mol2 44 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 01:02:42 Heat of formation + Delta-G solvation = 108.775046 kcal Electronic energy + Delta-G solvation = -26191.112765 eV Core-core repulsion = 22361.748535 eV Total energy + Delta-G solvation = -3829.364230 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -43.58301 -41.44629 -39.35443 -38.73016 -35.37574 -34.19720 -33.47839 -33.31132 -33.08490 -32.65772 -32.40642 -28.96834 -27.98118 -25.08688 -24.98099 -23.73658 -23.46258 -23.10168 -20.82830 -20.34678 -19.70937 -19.12761 -17.80123 -17.51496 -17.20147 -16.96965 -16.81772 -16.71465 -15.80673 -15.78604 -15.69271 -15.43643 -15.20603 -15.12297 -15.00382 -14.91108 -14.64152 -14.52642 -14.06227 -13.96007 -13.44808 -13.33615 -13.11888 -12.74845 -12.63849 -12.47429 -11.97073 -11.51423 -11.37547 -11.32013 -11.30883 -11.29602 -10.91404 -10.12079 -9.48929 -9.37255 -8.94715 -6.44689 -3.32563 -1.42602 -1.01680 0.24811 1.29225 1.70779 2.08874 2.14089 2.38987 2.45876 2.53572 2.63523 2.69466 2.76560 2.91944 3.02651 3.15523 3.23240 3.24159 3.31933 3.50755 3.54228 3.58090 3.68573 3.74655 3.76927 3.82474 3.85498 3.89040 3.98864 4.06524 4.24110 4.26865 4.34627 4.36410 4.43635 4.49614 4.53758 4.60238 4.81010 4.93953 5.01690 5.10028 5.25358 6.30753 6.49514 8.67561 8.97651 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.688 6.688 2 C 0.478 3.522 3 O -0.661 6.661 4 C -0.177 4.177 5 H 0.112 0.888 6 C -0.068 4.068 7 C -0.147 4.147 8 C -0.165 4.165 9 C -0.169 4.169 10 C -0.094 4.094 11 C -0.139 4.139 12 C 0.054 3.946 13 H 0.145 0.855 14 N -0.505 5.505 15 H 0.437 0.563 16 H 0.417 0.583 17 C 0.042 3.958 18 C -0.150 4.150 19 C -0.046 4.046 20 C -0.105 4.105 21 C 0.328 3.672 22 O -0.650 6.650 23 O -0.642 6.642 24 C -0.107 4.107 25 C -0.055 4.055 26 H 0.092 0.908 27 H 0.055 0.945 28 H 0.095 0.905 29 H 0.099 0.901 30 H 0.099 0.901 31 H 0.095 0.905 32 H 0.058 0.942 33 H 0.087 0.913 34 H 0.083 0.917 35 H 0.109 0.891 36 H 0.144 0.856 37 H 0.149 0.851 38 H 0.175 0.825 39 H 0.181 0.819 40 H 0.342 0.658 41 H 0.343 0.657 42 H 0.179 0.821 43 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.732 -14.386 -3.692 14.953 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 -0.605 6.605 2 C 0.311 3.689 3 O -0.573 6.573 4 C -0.198 4.198 5 H 0.130 0.870 6 C -0.106 4.106 7 C -0.147 4.147 8 C -0.202 4.202 9 C -0.206 4.206 10 C -0.131 4.131 11 C -0.177 4.177 12 C -0.048 4.048 13 H 0.163 0.837 14 N 0.000 5.000 15 H 0.272 0.728 16 H 0.251 0.749 17 C -0.080 4.080 18 C -0.151 4.151 19 C -0.065 4.065 20 C -0.122 4.122 21 C 0.315 3.685 22 O -0.479 6.479 23 O -0.471 6.471 24 C -0.125 4.125 25 C -0.073 4.073 26 H 0.111 0.889 27 H 0.074 0.926 28 H 0.114 0.886 29 H 0.117 0.883 30 H 0.117 0.883 31 H 0.114 0.886 32 H 0.076 0.924 33 H 0.106 0.894 34 H 0.102 0.898 35 H 0.127 0.873 36 H 0.162 0.838 37 H 0.167 0.833 38 H 0.193 0.807 39 H 0.198 0.802 40 H 0.178 0.822 41 H 0.179 0.821 42 H 0.196 0.804 43 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 1.435 -14.727 -2.175 14.956 hybrid contribution 0.348 0.744 -2.200 2.349 sum 1.783 -13.983 -4.375 14.760 Atomic orbital electron populations 1.90766 1.17031 1.89912 1.62756 1.18290 0.86437 0.85997 0.78223 1.90816 1.73616 1.33068 1.59837 1.23092 0.96042 1.00415 1.00248 0.87044 1.21039 0.94740 0.93592 1.01188 1.21683 0.92744 0.96850 1.03445 1.23045 1.02850 1.02113 0.92199 1.23048 0.93236 1.03516 1.00834 1.21295 0.95076 0.99290 0.97458 1.22179 0.95829 0.93639 1.06060 1.23254 1.06777 0.97214 0.77543 0.83707 1.44652 1.18690 1.19782 1.16832 0.72799 0.74853 1.22490 1.00943 0.96487 0.88114 1.20005 0.98597 1.01282 0.95193 1.21331 0.98077 0.94452 0.92610 1.21729 1.00219 1.01683 0.88595 1.28986 0.95507 0.92358 0.51671 1.93443 1.55515 1.70376 1.28590 1.93453 1.54904 1.70516 1.28206 1.21651 0.99164 0.95712 0.95966 1.21163 0.98765 0.98906 0.88442 0.88915 0.92628 0.88631 0.88275 0.88279 0.88630 0.92385 0.89421 0.89816 0.87253 0.83838 0.83315 0.80730 0.80206 0.82174 0.82064 0.80371 0.81333 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.69 -7.66 16.90 -20.22 -0.34 -8.00 16 2 C 0.48 4.02 6.49 36.01 0.23 4.26 16 3 O -0.66 -9.40 17.05 -20.23 -0.34 -9.75 16 4 C -0.18 0.10 2.48 -91.71 -0.23 -0.13 16 5 H 0.11 0.05 8.14 -51.93 -0.42 -0.37 16 6 C -0.07 0.12 3.97 -26.56 -0.11 0.01 16 7 C -0.15 0.75 1.98 -154.49 -0.31 0.44 16 8 C -0.17 0.56 9.92 -26.80 -0.27 0.29 16 9 C -0.17 0.64 10.00 -26.76 -0.27 0.38 16 10 C -0.09 0.87 5.24 -26.56 -0.14 0.73 16 11 C -0.14 1.42 5.17 -26.66 -0.14 1.28 16 12 C 0.05 -0.42 1.96 -67.77 -0.13 -0.55 16 13 H 0.15 -1.05 7.67 -51.93 -0.40 -1.45 16 14 N -0.50 5.75 1.36 -108.06 -0.15 5.60 16 15 H 0.44 -3.91 7.32 -39.29 -0.29 -4.20 16 16 H 0.42 -5.40 4.98 -39.29 -0.20 -5.59 16 17 C 0.04 -0.61 5.23 -4.98 -0.03 -0.64 16 18 C -0.15 1.85 5.36 -104.52 -0.56 1.29 16 19 C -0.05 0.47 9.68 -39.63 -0.38 0.08 16 20 C -0.10 0.64 9.75 -39.25 -0.38 0.26 16 21 C 0.33 -1.12 9.80 -38.72 -0.38 -1.50 16 22 O -0.65 -3.11 17.25 -57.73 -1.00 -4.11 16 23 O -0.64 -3.26 17.25 -57.73 -1.00 -4.26 16 24 C -0.11 0.76 9.75 -39.25 -0.38 0.38 16 25 C -0.05 0.63 9.68 -39.63 -0.38 0.25 16 26 H 0.09 0.20 7.95 -51.93 -0.41 -0.21 16 27 H 0.06 -0.17 6.96 -51.93 -0.36 -0.53 16 28 H 0.10 -0.41 8.14 -51.93 -0.42 -0.83 16 29 H 0.10 -0.18 8.14 -51.93 -0.42 -0.60 16 30 H 0.10 -0.26 8.14 -51.93 -0.42 -0.68 16 31 H 0.10 -0.46 8.14 -51.93 -0.42 -0.88 16 32 H 0.06 -0.71 6.66 -51.92 -0.35 -1.05 16 33 H 0.09 -0.78 8.09 -51.93 -0.42 -1.20 16 34 H 0.08 -1.11 6.56 -51.93 -0.34 -1.45 16 35 H 0.11 -0.93 8.14 -51.93 -0.42 -1.35 16 36 H 0.14 -2.48 6.31 -51.93 -0.33 -2.80 16 37 H 0.15 -2.29 8.04 -51.93 -0.42 -2.71 16 38 H 0.18 -2.08 8.06 -52.49 -0.42 -2.50 16 39 H 0.18 -0.92 7.77 -52.49 -0.41 -1.33 16 40 H 0.34 0.87 8.90 45.56 0.41 1.28 16 41 H 0.34 0.93 8.90 45.56 0.41 1.33 16 42 H 0.18 -1.16 7.77 -52.49 -0.41 -1.56 16 43 H 0.17 -2.55 8.06 -52.48 -0.42 -2.98 16 LS Contribution 345.13 15.07 5.20 5.20 Total: 0.00 -31.78 345.13 -8.37 -40.15 By element: Atomic # 1 Polarization: -24.78 SS G_CDS: -6.89 Total: -31.67 kcal Atomic # 6 Polarization: 10.68 SS G_CDS: -3.85 Total: 6.84 kcal Atomic # 7 Polarization: 5.75 SS G_CDS: -0.15 Total: 5.60 kcal Atomic # 8 Polarization: -23.44 SS G_CDS: -2.68 Total: -26.11 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -31.78 -8.37 -40.15 kcal The number of atoms in the molecule is 43 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. REAL300018538968.mol2 44 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 148.923 kcal (2) G-P(sol) polarization free energy of solvation -31.783 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.140 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.365 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.148 kcal (6) G-S(sol) free energy of system = (1) + (5) 108.775 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds