Wall clock time and date at job start Mon Jan 13 2020 20:46:13 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 1.21278 * 1 3 3 C 1.50697 * 120.00227 * 2 1 4 4 C 1.53000 * 109.47152 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.50164 * 293.54630 * 4 3 2 6 Xx 1.42106 * 108.79575 * 240.01794 * 5 4 3 7 6 O 1.41999 * 126.47761 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04126 * 0.25989 * 6 5 4 9 8 C 1.39052 * 132.97528 * 179.74457 * 8 6 5 10 9 C 1.38114 * 119.71038 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05641 * 359.97438 * 10 9 8 12 11 C 1.38423 * 120.37901 * 359.56535 * 11 10 9 13 12 C 1.37934 * 120.07232 * 0.67739 * 12 11 10 14 13 N 1.34779 * 119.99925 * 179.97438 * 2 1 3 15 14 C 1.47075 * 120.88208 * 179.72262 * 14 2 1 16 15 C 1.53696 * 108.27358 * 128.76124 * 15 14 2 17 16 N 1.46896 * 109.25915 * 54.08295 * 16 15 14 18 17 C 1.46897 * 111.00377 * 172.60706 * 17 16 15 19 18 C 1.50705 * 109.47352 * 294.30527 * 18 17 16 20 19 N 1.32099 * 126.53090 * 269.68732 * 19 18 17 21 20 N 1.28946 * 107.64008 * 179.86677 * 20 19 18 22 21 N 1.28783 * 108.88816 * 0.39764 * 21 20 19 23 22 N 1.28932 * 108.89945 * 359.75082 * 22 21 20 24 23 C 1.46899 * 111.27054 * 296.75677 * 17 16 15 25 24 C 1.47078 * 120.87755 * 0.02562 * 14 2 1 26 25 H 1.09000 * 109.47260 * 239.99269 * 3 2 1 27 26 H 1.09001 * 109.47153 * 119.99683 * 3 2 1 28 27 H 1.08998 * 109.49910 * 53.61928 * 4 3 2 29 28 H 0.96700 * 114.00257 * 0.02562 * 7 6 5 30 29 H 1.08004 * 120.14613 * 0.02562 * 9 8 6 31 30 H 1.08005 * 119.96913 * 179.97438 * 10 9 8 32 31 H 1.07996 * 119.81145 * 180.02562 * 11 10 9 33 32 H 1.08003 * 119.96092 * 179.90406 * 12 11 10 34 33 H 1.08993 * 109.63271 * 248.52820 * 15 14 2 35 34 H 1.09004 * 109.62705 * 9.11390 * 15 14 2 36 35 H 1.09003 * 109.64708 * 294.07871 * 16 15 14 37 36 H 1.09000 * 109.42404 * 173.95210 * 16 15 14 38 37 H 1.09005 * 109.47287 * 54.30018 * 18 17 16 39 38 H 1.08994 * 109.47633 * 174.30118 * 18 17 16 40 39 H 1.08996 * 109.49434 * 303.14619 * 24 17 16 41 40 H 1.08996 * 109.51523 * 183.07777 * 24 17 16 42 41 H 1.09006 * 109.63143 * 350.89399 * 25 14 2 43 42 H 1.09000 * 109.62673 * 111.47135 * 25 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 1.9663 1.3050 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2548 2.4807 -1.2337 6 8 -0.0367 4.1262 -3.1422 7 6 1.4586 4.5480 -0.9698 8 6 2.0317 5.8092 -1.0904 9 6 2.8618 6.2821 -0.0929 10 6 3.1204 5.5030 1.0207 11 6 2.5439 4.2510 1.1483 12 6 1.7173 3.7663 0.1562 13 7 1.8867 -1.1672 0.0005 14 6 3.3572 -1.1899 -0.0056 15 6 3.8298 -2.1077 1.1331 16 7 3.1883 -3.4219 0.9941 17 6 3.7433 -4.3831 1.9564 18 6 5.1902 -4.6455 1.6267 19 7 5.6560 -5.5872 0.8259 20 7 6.9409 -5.4813 0.8042 21 7 7.2922 -4.5091 1.5722 22 7 6.2349 -3.9812 2.0879 23 6 1.7295 -3.3202 1.1334 24 6 1.1708 -2.4521 0.0005 25 1 2.5931 1.3627 -0.8899 26 1 2.5929 1.3628 0.8900 27 1 0.2722 2.3487 0.8263 28 1 -0.6115 3.4694 -3.5586 29 1 1.8286 6.4164 -1.9602 30 1 3.3095 7.2609 -0.1825 31 1 3.7697 5.8768 1.7985 32 1 2.7516 3.6478 2.0198 33 1 3.7136 -1.5740 -0.9613 34 1 3.7396 -0.1815 0.1526 35 1 3.5577 -1.6699 2.0936 36 1 4.9123 -2.2238 1.0796 37 1 3.6688 -3.9730 2.9636 38 1 3.1832 -5.3165 1.9018 39 1 1.4866 -2.8655 2.0938 40 1 1.2884 -4.3155 1.0802 41 1 0.1070 -2.2786 0.1626 42 1 1.3213 -2.9550 -0.9547 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019953538.mol2 43 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 20:46:13 Heat of formation + Delta-G solvation = 187.644075 kcal Electronic energy + Delta-G solvation = -29703.922624 eV Core-core repulsion = 25342.970748 eV Total energy + Delta-G solvation = -4360.951876 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 330.158 amu Computer time = 2.52 seconds Orbital eigenvalues (eV) -41.04013 -40.52513 -39.90970 -37.88881 -35.92280 -34.57144 -32.22189 -32.02039 -31.54128 -31.10106 -30.53346 -30.24830 -29.83238 -27.42677 -25.03123 -24.11415 -23.50347 -22.92460 -21.62785 -20.72887 -20.49257 -19.42819 -18.73900 -17.72906 -16.83248 -16.44885 -16.07767 -15.66818 -15.46168 -15.03274 -14.85852 -14.73520 -14.63785 -14.54099 -14.37858 -13.95569 -13.51344 -13.48460 -13.42092 -13.30267 -13.01510 -12.84588 -12.32011 -12.05759 -11.83041 -11.68450 -11.58322 -11.20386 -11.08353 -10.82482 -10.64069 -10.26824 -10.06120 -9.96900 -9.77803 -9.50774 -8.96452 -8.90426 -8.64152 -8.31695 -8.28224 -7.97561 -7.60719 -5.77900 -2.19712 0.12993 0.19804 2.58391 2.68604 2.98824 3.58475 3.69413 3.91308 4.00100 4.18366 4.20941 4.43385 4.58109 4.61887 4.69504 4.77233 4.88687 4.91996 5.04141 5.11016 5.14926 5.21669 5.27944 5.33843 5.34990 5.42336 5.49787 5.60744 5.61601 5.64050 5.76378 5.84761 5.88646 5.97181 6.13599 6.18956 6.21616 6.27741 6.56436 7.21038 7.27800 7.37510 7.50638 7.60232 8.04198 8.12691 8.22226 8.64086 11.40106 Molecular weight = 330.16amu Principal moments of inertia in cm(-1) A = 0.015773 B = 0.002796 C = 0.002527 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1774.806675 B =10011.421012 C =11078.613774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.537 6.537 2 C 0.520 3.480 3 C -0.159 4.159 4 C 0.130 3.870 5 O -0.376 6.376 6 O -0.590 6.590 7 C 0.242 3.758 8 C -0.123 4.123 9 C -0.081 4.081 10 C -0.104 4.104 11 C -0.092 4.092 12 C -0.076 4.076 13 N -0.612 5.612 14 C 0.113 3.887 15 C 0.045 3.955 16 N -0.530 5.530 17 C 0.176 3.824 18 C 0.061 3.939 19 N -0.375 5.375 20 N -0.199 5.199 21 N -0.199 5.199 22 N -0.391 5.391 23 C 0.044 3.956 24 C 0.119 3.881 25 H 0.101 0.899 26 H 0.099 0.901 27 H 0.102 0.898 28 H 0.350 0.650 29 H 0.164 0.836 30 H 0.160 0.840 31 H 0.152 0.848 32 H 0.162 0.838 33 H 0.077 0.923 34 H 0.084 0.916 35 H 0.034 0.966 36 H 0.101 0.899 37 H 0.039 0.961 38 H 0.081 0.919 39 H 0.034 0.966 40 H 0.087 0.913 41 H 0.093 0.907 42 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.919 25.136 1.436 27.060 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 -0.414 6.414 2 C 0.308 3.692 3 C -0.199 4.199 4 C 0.066 3.934 5 O -0.315 6.315 6 O -0.421 6.421 7 C 0.226 3.774 8 C -0.141 4.141 9 C -0.099 4.099 10 C -0.121 4.121 11 C -0.110 4.110 12 C -0.076 4.076 13 N -0.347 5.347 14 C -0.011 4.011 15 C -0.084 4.084 16 N -0.256 5.256 17 C 0.046 3.954 18 C -0.222 4.222 19 N -0.240 5.240 20 N -0.191 5.191 21 N -0.191 5.191 22 N -0.257 5.257 23 C -0.085 4.085 24 C -0.004 4.004 25 H 0.119 0.881 26 H 0.117 0.883 27 H 0.119 0.881 28 H 0.186 0.814 29 H 0.181 0.819 30 H 0.178 0.822 31 H 0.170 0.830 32 H 0.179 0.821 33 H 0.096 0.904 34 H 0.102 0.898 35 H 0.052 0.948 36 H 0.119 0.881 37 H 0.057 0.943 38 H 0.099 0.901 39 H 0.052 0.948 40 H 0.105 0.895 41 H 0.111 0.889 42 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -9.130 25.158 0.835 26.777 hybrid contribution -1.459 -0.264 0.313 1.516 sum -10.589 24.894 1.148 27.077 Atomic orbital electron populations 1.90700 1.13748 1.87154 1.49823 1.20325 0.87900 0.84968 0.75959 1.22320 0.99576 0.93088 1.04913 1.20088 0.92526 0.86980 0.93773 1.95007 1.62282 1.45353 1.28838 1.93479 1.71486 1.36786 1.40388 1.31027 0.83320 0.90653 0.72427 1.21681 0.96764 0.93597 1.02047 1.21248 0.96523 1.00914 0.91233 1.21522 0.98854 0.93367 0.98405 1.21180 0.95000 0.96640 0.98154 1.22989 0.98364 0.95633 0.90651 1.48222 1.07353 1.05863 1.73219 1.22020 0.78635 1.00035 1.00364 1.22531 1.01567 0.88522 0.95735 1.61806 1.02825 1.08417 1.52529 1.19729 0.88896 0.94932 0.91867 1.24924 0.96017 0.98082 1.03129 1.74621 1.04352 1.23891 1.21142 1.77967 1.04901 1.16647 1.19574 1.77916 1.22110 1.08067 1.10957 1.74572 0.96253 1.28368 1.26457 1.22454 0.88903 1.00216 0.96948 1.21699 0.96986 0.82455 0.99247 0.88070 0.88280 0.88140 0.81379 0.81860 0.82209 0.83015 0.82103 0.90430 0.89796 0.94794 0.88060 0.94299 0.90114 0.94777 0.89475 0.88888 0.90736 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -0.54 -9.88 14.91 -7.27 -0.11 -9.99 16 2 C 0.52 7.80 7.60 -10.99 -0.08 7.71 16 3 C -0.16 -1.77 3.75 -27.88 -0.10 -1.88 16 4 C 0.13 1.54 3.11 -27.97 -0.09 1.46 16 5 O -0.38 -6.24 14.02 -63.04 -0.88 -7.12 16 6 O -0.59 -9.50 18.54 -56.57 -1.05 -10.55 16 7 C 0.24 2.26 10.28 -38.81 -0.40 1.86 16 8 C -0.12 -0.67 10.09 -39.33 -0.40 -1.06 16 9 C -0.08 -0.20 10.04 -39.59 -0.40 -0.60 16 10 C -0.10 -0.25 10.04 -39.47 -0.40 -0.65 16 11 C -0.09 -0.39 10.04 -39.62 -0.40 -0.79 16 12 C -0.08 -0.61 5.56 -104.36 -0.58 -1.19 16 13 N -0.61 -8.96 3.00 -172.17 -0.52 -9.48 16 14 C 0.11 1.59 6.53 -3.37 -0.02 1.57 16 15 C 0.05 0.78 5.49 -3.46 -0.02 0.76 16 16 N -0.53 -9.77 4.62 -235.45 -1.09 -10.85 16 17 C 0.18 3.67 5.59 -4.98 -0.03 3.64 16 18 C 0.06 1.64 6.97 -156.72 -1.09 0.55 16 19 N -0.38 -11.28 12.43 32.44 0.40 -10.87 16 20 N -0.20 -6.28 13.47 60.35 0.81 -5.47 16 21 N -0.20 -6.19 13.47 60.35 0.81 -5.37 16 22 N -0.39 -11.29 11.53 32.44 0.37 -10.91 16 23 C 0.04 0.65 5.62 -3.69 -0.02 0.63 16 24 C 0.12 1.73 6.60 -3.59 -0.02 1.71 16 25 H 0.10 1.10 7.99 -51.93 -0.41 0.69 16 26 H 0.10 0.79 7.67 -51.93 -0.40 0.40 16 27 H 0.10 1.22 7.91 -51.93 -0.41 0.80 16 28 H 0.35 4.84 9.30 45.56 0.42 5.27 16 29 H 0.16 0.69 8.06 -52.48 -0.42 0.26 16 30 H 0.16 -0.09 8.06 -52.48 -0.42 -0.51 16 31 H 0.15 -0.04 8.06 -52.49 -0.42 -0.46 16 32 H 0.16 0.36 8.06 -52.48 -0.42 -0.07 16 33 H 0.08 1.18 8.14 -51.93 -0.42 0.76 16 34 H 0.08 0.93 6.02 -51.93 -0.31 0.62 16 35 H 0.03 0.55 8.14 -51.93 -0.42 0.13 16 36 H 0.10 2.11 6.38 -51.93 -0.33 1.78 16 37 H 0.04 0.77 8.12 -51.93 -0.42 0.34 16 38 H 0.08 1.58 7.97 -51.93 -0.41 1.17 16 39 H 0.03 0.49 8.14 -51.93 -0.42 0.07 16 40 H 0.09 1.17 7.99 -51.93 -0.41 0.76 16 41 H 0.09 1.35 7.06 -51.93 -0.37 0.98 16 42 H 0.07 1.10 8.14 -51.93 -0.42 0.68 16 LS Contribution 354.50 15.07 5.34 5.34 Total: -1.00 -41.50 354.50 -6.39 -47.89 By element: Atomic # 1 Polarization: 20.11 SS G_CDS: -6.44 Total: 13.67 kcal Atomic # 6 Polarization: 17.77 SS G_CDS: -4.05 Total: 13.72 kcal Atomic # 7 Polarization: -53.76 SS G_CDS: 0.80 Total: -52.96 kcal Atomic # 8 Polarization: -25.62 SS G_CDS: -2.04 Total: -27.66 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -41.50 -6.39 -47.89 kcal The number of atoms in the molecule is 42 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. REAL300019953538.mol2 43 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 235.538 kcal (2) G-P(sol) polarization free energy of solvation -41.501 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.038 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.394 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.894 kcal (6) G-S(sol) free energy of system = (1) + (5) 187.644 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.52 seconds