Wall clock time and date at job start Fri Jan 17 2020 01:14:57 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 1.22292 * 1 3 3 O 1.22296 * 119.99745 * 2 1 4 4 C 1.47534 * 120.00430 * 179.97438 * 2 1 3 5 5 C 1.39696 * 120.19975 * 0.02562 * 4 2 1 6 6 C 1.37805 * 119.77350 * 179.97438 * 5 4 2 7 7 C 1.38651 * 120.43199 * 0.02562 * 6 5 4 8 8 C 1.51428 * 130.21386 * 180.02562 * 7 6 5 9 9 C 1.54326 * 105.18765 * 197.17954 * 8 7 6 10 10 N 1.46896 * 110.81616 * 215.33400 * 9 8 7 11 11 H 1.00896 * 109.47348 * 48.00208 * 10 9 8 12 12 H 1.00910 * 109.46948 * 168.00455 * 10 9 8 13 13 C 1.46895 * 109.47160 * 287.99947 * 10 9 8 14 14 C 1.50702 * 109.47272 * 180.02562 * 13 10 9 15 15 C 1.38350 * 119.93846 * 269.72356 * 14 13 10 16 16 C 1.38386 * 120.24427 * 179.76561 * 15 14 13 17 17 C 1.37948 * 120.12291 * 0.50972 * 16 15 14 18 18 C 1.39413 * 119.87845 * 359.74691 * 17 16 15 19 Xx 1.56995 * 120.12300 * 179.97438 * 18 17 16 20 19 O 1.42004 * 119.99938 * 180.02562 * 19 18 17 21 20 O 1.42000 * 120.00249 * 0.02653 * 19 18 17 22 21 C 1.38001 * 119.94015 * 90.00212 * 14 13 10 23 22 C 1.54335 * 102.42151 * 333.56721 * 9 8 7 24 23 C 1.38449 * 120.09491 * 359.97438 * 7 6 5 25 24 C 1.38149 * 120.01457 * 359.97438 * 24 7 6 26 25 H 1.08003 * 120.11530 * 359.97438 * 5 4 2 27 26 H 1.08000 * 119.78594 * 179.72317 * 6 5 4 28 27 H 1.09002 * 110.29997 * 78.25206 * 8 7 6 29 28 H 1.08996 * 110.29761 * 316.10649 * 8 7 6 30 29 H 1.09001 * 110.81767 * 91.79746 * 9 8 7 31 30 H 1.09005 * 109.46996 * 300.00146 * 13 10 9 32 31 H 1.08998 * 109.47162 * 60.00018 * 13 10 9 33 32 H 1.08003 * 119.87261 * 359.97438 * 15 14 13 34 33 H 1.08000 * 119.93837 * 180.23632 * 16 15 14 35 34 H 1.07998 * 120.06204 * 179.76821 * 17 16 15 36 35 H 0.96703 * 114.00398 * 180.02562 * 20 19 18 37 36 H 0.96703 * 113.99919 * 179.97438 * 21 19 18 38 37 H 1.07996 * 120.05595 * 359.95276 * 22 14 13 39 38 H 1.08999 * 110.30100 * 267.49327 * 23 9 8 40 39 H 1.09000 * 110.30320 * 145.34938 * 23 9 8 41 40 H 1.08008 * 119.95726 * 179.97438 * 25 24 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2776 0.0006 5 6 1.2665 -2.4899 0.0006 6 6 1.9645 -3.6781 0.0006 7 6 3.3510 -3.6782 0.0011 8 6 4.3287 -4.8345 0.0007 9 6 5.6761 -4.2249 0.4415 10 7 6.7952 -4.8733 -0.2550 11 1 6.5949 -4.9198 -1.2428 12 1 7.6382 -4.3386 -0.1075 13 6 6.9787 -6.2321 0.2719 14 6 8.1272 -6.8970 -0.4422 15 6 7.8939 -7.6294 -1.5926 16 6 8.9445 -8.2385 -2.2561 17 6 10.2296 -8.1272 -1.7674 18 6 10.4699 -7.3949 -0.6057 19 8 12.1718 -6.5189 1.1398 20 8 13.0094 -7.8934 -0.7198 21 6 9.4088 -6.7791 0.0557 22 6 5.5346 -2.7527 0.0005 23 6 4.0453 -2.4803 0.0011 24 6 3.3568 -1.2826 0.0000 25 1 0.1865 -2.4959 0.0006 26 1 1.4280 -4.6155 0.0051 27 1 4.4142 -5.2570 -1.0004 28 1 4.0099 -5.5994 0.7088 29 1 5.7981 -4.2955 1.5224 30 1 7.1951 -6.1818 1.3391 31 1 6.0681 -6.8096 0.1127 32 1 6.8886 -7.7231 -1.9760 33 1 8.7572 -8.8059 -3.1558 34 1 11.0483 -8.6061 -2.2839 35 1 13.1008 -6.4954 1.4073 36 1 13.8695 -7.7570 -0.2996 37 1 9.5892 -6.2103 0.9558 38 1 5.9438 -2.6168 -1.0005 39 1 6.0394 -2.0956 0.7087 40 1 3.8994 -0.3487 0.0005 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 REAL300018590359.mol2 41 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 01:14:57 Heat of formation + Delta-G solvation = 138.131547 kcal Electronic energy + Delta-G solvation = -24564.496769 eV Core-core repulsion = 20662.802349 eV Total energy + Delta-G solvation = -3901.694420 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.142 amu Computer time = 1.12 seconds Orbital eigenvalues (eV) -43.77241 -41.77261 -40.22662 -38.03340 -36.02362 -34.22476 -33.67169 -33.38952 -33.19033 -33.04153 -32.40638 -29.98712 -29.23403 -28.32188 -25.13976 -24.70148 -23.85562 -22.99726 -22.43019 -21.31095 -19.85709 -19.21854 -19.06573 -18.67185 -17.94313 -17.21559 -17.00079 -16.60597 -16.18551 -16.06703 -15.80388 -15.52849 -15.46374 -15.25849 -15.06184 -14.98388 -14.84120 -14.66339 -14.40066 -14.11946 -13.96606 -13.85585 -13.50895 -13.48303 -12.54940 -12.42519 -11.92207 -11.84169 -11.72477 -11.67642 -11.60778 -10.49784 -9.57245 -9.24449 -8.69567 -8.54367 -8.37061 -6.81934 -3.72463 -1.84289 -1.50267 -0.57594 0.35239 0.66639 0.84309 1.03386 1.24438 1.43589 1.78243 1.90294 2.10653 2.26074 2.33060 2.37309 2.53200 2.55881 2.61015 2.70169 2.81501 2.92570 3.25174 3.26228 3.36856 3.44629 3.58925 3.69418 3.69448 3.75638 3.82351 3.88207 3.94835 4.26594 4.75220 4.81464 5.01930 5.02100 5.27095 5.34487 5.59990 5.86541 5.92781 6.11820 6.23245 6.36165 9.44853 9.81189 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.514 3.486 3 O -0.679 6.679 4 C -0.111 4.111 5 C -0.073 4.073 6 C -0.110 4.110 7 C -0.128 4.128 8 C -0.082 4.082 9 C 0.019 3.981 10 N -0.504 5.504 11 H 0.428 0.572 12 H 0.431 0.569 13 C 0.047 3.953 14 C -0.125 4.125 15 C -0.085 4.085 16 C -0.070 4.070 17 C -0.078 4.078 18 C 0.298 3.702 19 O -0.649 6.649 20 O -0.629 6.629 21 C -0.089 4.089 22 C -0.086 4.086 23 C -0.128 4.128 24 C -0.061 4.061 25 H 0.138 0.862 26 H 0.119 0.881 27 H 0.091 0.909 28 H 0.100 0.900 29 H 0.157 0.843 30 H 0.150 0.850 31 H 0.153 0.847 32 H 0.164 0.836 33 H 0.176 0.824 34 H 0.179 0.821 35 H 0.346 0.654 36 H 0.347 0.653 37 H 0.177 0.823 38 H 0.094 0.906 39 H 0.103 0.897 40 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.054 -26.611 -3.525 34.115 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 -0.590 6.590 2 C 0.348 3.652 3 O -0.595 6.595 4 C -0.114 4.114 5 C -0.091 4.091 6 C -0.128 4.128 7 C -0.128 4.128 8 C -0.119 4.119 9 C -0.083 4.083 10 N 0.005 4.995 11 H 0.261 0.739 12 H 0.264 0.736 13 C -0.074 4.074 14 C -0.126 4.126 15 C -0.103 4.103 16 C -0.087 4.087 17 C -0.096 4.096 18 C 0.285 3.715 19 O -0.478 6.478 20 O -0.458 6.458 21 C -0.107 4.107 22 C -0.123 4.123 23 C -0.128 4.128 24 C -0.080 4.080 25 H 0.155 0.845 26 H 0.137 0.863 27 H 0.109 0.891 28 H 0.118 0.882 29 H 0.174 0.826 30 H 0.168 0.832 31 H 0.171 0.829 32 H 0.181 0.819 33 H 0.193 0.807 34 H 0.196 0.804 35 H 0.182 0.818 36 H 0.184 0.816 37 H 0.194 0.806 38 H 0.112 0.888 39 H 0.122 0.878 40 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 19.319 -26.492 -3.782 33.005 hybrid contribution 2.539 -0.053 0.524 2.593 sum 21.859 -26.545 -3.258 34.541 Atomic orbital electron populations 1.90786 1.17013 1.89975 1.61242 1.16728 0.86168 0.84634 0.77635 1.90771 1.73835 1.33269 1.61578 1.23103 0.94145 1.00354 0.93776 1.21591 1.01411 0.91007 0.95112 1.20507 0.91966 0.98429 1.01914 1.19798 0.93693 0.92583 1.06769 1.21292 0.89669 0.98175 1.02782 1.24337 0.86074 0.96845 1.01012 1.44599 1.19119 1.15917 1.19855 0.73864 0.73579 1.22562 1.01021 0.80848 1.03006 1.19304 0.90137 1.04948 0.98232 1.21725 1.01743 0.93910 0.92924 1.21450 0.87483 0.98948 1.00859 1.22019 0.98753 0.96036 0.92822 1.28650 0.54192 0.99082 0.89616 1.93394 1.26186 1.77713 1.50507 1.93435 1.26255 1.77097 1.49062 1.21430 0.86915 0.99887 1.02501 1.21312 0.97065 0.90550 1.03408 1.19773 0.92120 0.94275 1.06664 1.20959 0.94212 0.96566 0.96226 0.84461 0.86260 0.89057 0.88182 0.82559 0.83247 0.82877 0.81881 0.80709 0.80372 0.81765 0.81632 0.80607 0.88799 0.87822 0.85082 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 -0.67 -16.82 17.25 -20.54 -0.35 -17.17 16 2 C 0.51 11.00 8.01 34.52 0.28 11.28 16 3 O -0.68 -16.57 17.24 -20.54 -0.35 -16.92 16 4 C -0.11 -1.37 5.87 -105.05 -0.62 -1.99 16 5 C -0.07 -0.60 9.60 -39.20 -0.38 -0.98 16 6 C -0.11 -0.16 10.02 -39.59 -0.40 -0.55 16 7 C -0.13 0.45 6.14 -104.03 -0.64 -0.19 16 8 C -0.08 1.08 5.55 -26.83 -0.15 0.93 16 9 C 0.02 -0.34 3.13 -66.32 -0.21 -0.55 16 10 N -0.50 11.75 1.59 -106.52 -0.17 11.58 16 11 H 0.43 -10.70 8.31 -39.29 -0.33 -11.03 16 12 H 0.43 -10.82 8.64 -39.29 -0.34 -11.16 16 13 C 0.05 -1.07 5.35 -4.98 -0.03 -1.10 16 14 C -0.13 2.37 5.35 -104.67 -0.56 1.81 16 15 C -0.08 1.54 9.70 -39.49 -0.38 1.16 16 16 C -0.07 1.06 10.03 -39.63 -0.40 0.66 16 17 C -0.08 0.89 9.75 -39.25 -0.38 0.50 16 18 C 0.30 -2.72 9.80 -38.72 -0.38 -3.10 16 19 O -0.65 0.09 17.25 -57.73 -1.00 -0.90 16 20 O -0.63 -0.43 17.25 -57.73 -1.00 -1.43 16 21 C -0.09 1.27 9.40 -39.25 -0.37 0.90 16 22 C -0.09 0.95 6.42 -26.84 -0.17 0.78 16 23 C -0.13 0.23 6.12 -104.23 -0.64 -0.41 16 24 C -0.06 -0.40 9.60 -39.10 -0.38 -0.78 16 25 H 0.14 1.35 7.65 -52.48 -0.40 0.95 16 26 H 0.12 -0.17 8.06 -52.49 -0.42 -0.59 16 27 H 0.09 -1.46 7.78 -51.93 -0.40 -1.86 16 28 H 0.10 -1.42 8.14 -51.93 -0.42 -1.84 16 29 H 0.16 -2.91 8.08 -51.93 -0.42 -3.33 16 30 H 0.15 -3.49 8.05 -51.93 -0.42 -3.91 16 31 H 0.15 -3.65 7.41 -51.93 -0.38 -4.03 16 32 H 0.16 -3.43 8.06 -52.48 -0.42 -3.85 16 33 H 0.18 -2.92 8.06 -52.49 -0.42 -3.34 16 34 H 0.18 -1.78 7.77 -52.49 -0.41 -2.18 16 35 H 0.35 -0.59 8.90 45.56 0.41 -0.19 16 36 H 0.35 -0.48 8.90 45.56 0.41 -0.08 16 37 H 0.18 -2.56 7.77 -52.49 -0.41 -2.97 16 38 H 0.09 -1.25 8.08 -51.93 -0.42 -1.67 16 39 H 0.10 -1.13 8.14 -51.93 -0.42 -1.55 16 40 H 0.13 1.02 7.64 -52.48 -0.40 0.62 16 LS Contribution 345.87 15.07 5.21 5.21 Total: 0.00 -54.16 345.87 -9.08 -63.24 By element: Atomic # 1 Polarization: -46.37 SS G_CDS: -5.63 Total: -52.00 kcal Atomic # 6 Polarization: 14.18 SS G_CDS: -5.79 Total: 8.39 kcal Atomic # 7 Polarization: 11.75 SS G_CDS: -0.17 Total: 11.58 kcal Atomic # 8 Polarization: -33.73 SS G_CDS: -2.70 Total: -36.43 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -54.16 -9.08 -63.24 kcal The number of atoms in the molecule is 40 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. REAL300018590359.mol2 41 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 201.372 kcal (2) G-P(sol) polarization free energy of solvation -54.157 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.215 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.083 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.240 kcal (6) G-S(sol) free energy of system = (1) + (5) 138.132 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds