Wall clock time and date at job start Tue Jan 14 2020 11:15:46 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 C 2 2 C 1.53003 * 1 3 3 C 1.53001 * 109.46794 * 2 1 4 4 C 1.52996 * 109.47221 * 120.00343 * 2 1 3 5 5 C 1.52993 * 109.47328 * 173.88478 * 4 2 1 6 6 H 1.09007 * 109.47024 * 53.74294 * 5 4 2 7 7 C 1.53001 * 109.47342 * 293.74558 * 5 4 2 8 8 N 1.46492 * 109.47395 * 175.33136 * 7 5 4 9 9 C 1.34777 * 120.00040 * 184.62595 * 8 7 5 10 10 O 1.21582 * 120.00161 * 359.97438 * 9 8 7 11 11 N 1.34777 * 119.99986 * 179.97438 * 9 8 7 12 12 C 1.39182 * 120.00098 * 185.82623 * 11 9 8 13 13 C 1.35170 * 120.00862 * 25.55958 * 12 11 9 14 14 C 1.40128 * 122.27974 * 180.02562 * 13 12 11 15 15 C 1.34660 * 122.50459 * 0.04238 * 14 13 12 16 16 C 1.47644 * 120.35633 * 359.97438 * 15 14 13 17 17 C 1.48119 * 117.50049 * 359.97438 * 16 15 14 18 18 N 1.32248 * 116.67033 * 179.97438 * 17 16 15 19 Xx 1.67114 * 100.50394 * 359.97438 * 18 17 16 20 19 N 1.32731 * 125.96839 * 179.97438 * 16 15 14 21 20 C 1.53001 * 109.47361 * 173.74019 * 5 4 2 22 21 C 1.50690 * 109.47436 * 293.07527 * 21 5 4 23 22 O 1.21931 * 120.00205 * 0.65248 * 22 21 5 24 23 O 1.21923 * 120.00268 * 180.65871 * 22 21 5 25 24 H 1.09003 * 109.47275 * 299.99568 * 1 2 3 26 25 H 1.09006 * 109.47238 * 59.99662 * 1 2 3 27 26 H 1.09000 * 109.47269 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.46789 * 240.00334 * 2 1 3 29 28 H 1.08991 * 109.47579 * 305.64787 * 3 2 1 30 29 H 1.08999 * 109.47161 * 65.64992 * 3 2 1 31 30 H 1.08999 * 109.46598 * 185.64685 * 3 2 1 32 31 H 1.08999 * 109.47087 * 53.88222 * 4 2 1 33 32 H 1.09002 * 109.47140 * 293.88443 * 4 2 1 34 33 H 1.09000 * 109.46761 * 55.32992 * 7 5 4 35 34 H 1.09000 * 109.46551 * 295.33361 * 7 5 4 36 35 H 0.97005 * 120.00291 * 4.62093 * 8 7 5 37 36 H 0.97004 * 120.00085 * 5.82911 * 11 9 8 38 37 H 1.07997 * 118.85510 * 0.02562 * 13 12 11 39 38 H 1.07995 * 118.74157 * 180.02562 * 14 13 12 40 39 H 1.08000 * 119.82348 * 180.02562 * 15 14 13 41 40 H 1.09006 * 109.46744 * 53.07383 * 21 5 4 42 41 H 1.09002 * 109.46930 * 173.07033 * 21 5 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 3.5622 -0.8557 1.1747 6 1 4.0059 0.1257 1.0068 7 6 3.9361 -1.7885 0.0210 8 7 5.3935 -1.8298 -0.1211 9 6 5.9524 -2.5170 -1.1369 10 8 5.2470 -3.1030 -1.9351 11 7 7.2933 -2.5545 -1.2679 12 6 7.8670 -3.1603 -2.3819 13 6 7.1723 -3.2450 -3.5383 14 6 7.7031 -3.8450 -4.6880 15 6 8.9390 -4.3785 -4.7209 16 6 9.7969 -4.3485 -3.5196 17 6 9.2442 -3.7152 -2.3001 18 7 10.0262 -3.6978 -1.2337 19 7 11.0268 -4.8392 -3.4275 20 6 4.0881 -1.4348 2.4897 21 6 3.8710 -0.4389 3.5996 22 8 3.3337 0.6298 3.3633 23 8 4.2327 -0.7017 4.7339 24 1 -0.3634 0.5138 0.8900 25 1 -0.3634 0.5139 -0.8900 26 1 -0.3634 -1.0277 0.0005 27 1 1.8933 -0.5138 -0.8900 28 1 1.5964 1.9847 -0.8350 29 1 1.7616 1.9263 0.9362 30 1 3.1252 1.4442 -0.1011 31 1 1.5901 -1.7125 1.3055 32 1 1.7689 -0.1482 2.1358 33 1 3.4912 -1.4196 -0.9032 34 1 3.5627 -2.7912 0.2290 35 1 5.9564 -1.3625 0.5160 36 1 7.8585 -2.1593 -0.5857 37 1 6.1735 -2.8360 -3.5774 38 1 7.0977 -3.8810 -5.5816 39 1 9.3051 -4.8301 -5.6311 40 1 3.5545 -2.3571 2.7196 41 1 5.1532 -1.6455 2.3937 RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300013458612.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:15:46 Heat of formation + Delta-G solvation = 31.097818 kcal Electronic energy + Delta-G solvation = -26312.274588 eV Core-core repulsion = 22345.494198 eV Total energy + Delta-G solvation = -3966.780389 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 303.160 amu Computer time = 5.66 seconds Orbital eigenvalues (eV) -41.02253 -38.98150 -38.04339 -36.33805 -35.47741 -34.83532 -34.34725 -32.46746 -32.12721 -31.43748 -28.85575 -26.84247 -26.58737 -26.03327 -25.31674 -22.37910 -21.40446 -20.83821 -20.34747 -19.28437 -18.48889 -17.64263 -17.39433 -16.31080 -15.97635 -15.66647 -15.38932 -14.84107 -14.40382 -14.39511 -14.09198 -14.00279 -13.81177 -13.41773 -13.28781 -13.04488 -12.85052 -12.67294 -12.61028 -12.25780 -11.98252 -11.78066 -11.72818 -11.38683 -11.16770 -11.02635 -10.80884 -10.61879 -10.42102 -10.19074 -9.91921 -9.81792 -9.71232 -9.04931 -8.31507 -8.11888 -7.57682 -7.45856 -7.00593 -2.00038 -0.56569 1.30131 1.62274 2.16838 2.75910 3.18935 3.42691 3.90873 4.04500 4.22188 4.69492 4.78545 5.15430 5.18575 5.21713 5.36432 5.40555 5.49554 5.51744 5.56435 5.60339 5.81824 5.83620 5.97414 5.98642 6.03777 6.06123 6.10016 6.12414 6.24342 6.30983 6.35351 6.42828 6.52997 6.56486 6.57215 6.60946 6.67607 6.80382 6.91339 6.97167 7.15308 7.28400 7.63705 8.20764 10.59326 10.96654 Molecular weight = 303.16amu Principal moments of inertia in cm(-1) A = 0.018499 B = 0.003403 C = 0.002976 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1513.249221 B = 8225.531993 C = 9407.278718 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C -0.097 4.097 3 C -0.141 4.141 4 C -0.106 4.106 5 C -0.076 4.076 6 H 0.082 0.918 7 C 0.135 3.865 8 N -0.723 5.723 9 C 0.704 3.296 10 O -0.565 6.565 11 N -0.668 5.668 12 C 0.243 3.757 13 C -0.159 4.159 14 C -0.005 4.005 15 C -0.126 4.126 16 C 0.193 3.807 17 C 0.144 3.856 18 N -0.373 5.373 19 N -0.295 5.295 20 C -0.182 4.182 21 C 0.490 3.510 22 O -0.689 6.689 23 O -0.707 6.707 24 H 0.055 0.945 25 H 0.047 0.953 26 H 0.049 0.951 27 H 0.062 0.938 28 H 0.040 0.960 29 H 0.062 0.938 30 H 0.053 0.947 31 H 0.047 0.953 32 H 0.099 0.901 33 H 0.072 0.928 34 H 0.064 0.936 35 H 0.403 0.597 36 H 0.415 0.585 37 H 0.172 0.828 38 H 0.152 0.848 39 H 0.163 0.837 40 H 0.058 0.942 41 H 0.052 0.948 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.670 -5.136 -22.419 23.154 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 C -0.202 4.202 2 C -0.115 4.115 3 C -0.199 4.199 4 C -0.143 4.143 5 C -0.095 4.095 6 H 0.100 0.900 7 C 0.012 3.988 8 N -0.377 5.377 9 C 0.404 3.596 10 O -0.442 6.442 11 N -0.312 5.312 12 C 0.137 3.863 13 C -0.187 4.187 14 C -0.029 4.029 15 C -0.152 4.152 16 C -0.036 4.036 17 C -0.090 4.090 18 N -0.130 5.130 19 N -0.052 5.052 20 C -0.222 4.222 21 C 0.326 3.674 22 O -0.605 6.605 23 O -0.624 6.624 24 H 0.074 0.926 25 H 0.066 0.934 26 H 0.068 0.932 27 H 0.080 0.920 28 H 0.059 0.941 29 H 0.081 0.919 30 H 0.072 0.928 31 H 0.066 0.934 32 H 0.117 0.883 33 H 0.091 0.909 34 H 0.082 0.918 35 H 0.239 0.761 36 H 0.252 0.748 37 H 0.189 0.811 38 H 0.170 0.830 39 H 0.181 0.819 40 H 0.077 0.923 41 H 0.070 0.930 Dipole moment (debyes) X Y Z Total from point charges 4.220 -5.877 -21.337 22.530 hybrid contribution 0.140 0.081 0.114 0.198 sum 4.360 -5.796 -21.223 22.428 Atomic orbital electron populations 1.21824 0.95963 1.01128 1.01283 1.21164 0.95107 0.96776 0.98451 1.21802 1.00825 0.95830 1.01396 1.21695 0.93409 0.99877 0.99352 1.21136 0.97302 0.98403 0.92644 0.89965 1.21731 0.76377 1.00789 0.99931 1.45365 1.09527 1.53631 1.29147 1.15817 0.80592 0.80378 0.82788 1.90887 1.60386 1.48576 1.44344 1.42583 1.06877 1.57789 1.23949 1.17538 0.87457 0.94044 0.87239 1.21051 1.03302 1.04212 0.90098 1.20910 0.93501 0.90374 0.98129 1.21647 0.92803 1.08664 0.92117 1.26507 0.94683 0.88456 0.93991 1.24787 0.94679 0.96879 0.92684 1.87883 1.12682 1.09965 1.02458 1.87976 1.10258 1.17770 0.89193 1.22713 0.99386 1.02200 0.97908 1.18226 0.78468 0.84867 0.85849 1.90583 1.53598 1.29057 1.87301 1.90637 1.62416 1.83361 1.26002 0.92629 0.93391 0.93164 0.92010 0.94057 0.91866 0.92836 0.93382 0.88283 0.90942 0.91779 0.76139 0.74846 0.81112 0.82999 0.81934 0.92349 0.92975 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 91. 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 C -0.14 -1.93 9.19 37.16 0.34 -1.59 16 2 C -0.10 -1.45 2.81 -90.62 -0.25 -1.71 16 3 C -0.14 -2.19 8.84 37.16 0.33 -1.87 16 4 C -0.11 -1.94 3.93 -26.74 -0.11 -2.05 16 5 C -0.08 -1.41 1.44 -90.62 -0.13 -1.54 16 6 H 0.08 1.64 6.21 -51.92 -0.32 1.31 16 7 C 0.13 2.03 4.95 -4.05 -0.02 2.01 16 8 N -0.72 -9.79 5.28 -65.23 -0.34 -10.13 16 9 C 0.70 9.23 8.32 -86.92 -0.72 8.51 16 10 O -0.57 -8.42 13.53 5.29 0.07 -8.35 16 11 N -0.67 -7.36 5.36 -12.63 -0.07 -7.43 16 12 C 0.24 2.55 6.63 -81.29 -0.54 2.01 16 13 C -0.16 -1.35 8.57 -39.96 -0.34 -1.69 16 14 C -0.01 -0.03 9.83 -40.14 -0.39 -0.42 16 15 C -0.13 -0.74 10.27 -37.01 -0.38 -1.12 16 16 C 0.19 1.98 7.36 -79.58 -0.59 1.39 16 17 C 0.14 1.70 7.33 -79.31 -0.58 1.12 16 18 N -0.37 -5.37 18.96 35.14 0.67 -4.71 16 19 N -0.29 -3.69 19.05 34.97 0.67 -3.02 16 20 C -0.18 -4.19 5.18 -27.89 -0.14 -4.34 16 21 C 0.49 15.18 7.73 36.00 0.28 15.46 16 22 O -0.69 -22.30 14.99 -20.24 -0.30 -22.60 16 23 O -0.71 -25.07 18.00 -20.23 -0.36 -25.44 16 24 H 0.05 0.78 8.14 -51.93 -0.42 0.36 16 25 H 0.05 0.56 8.14 -51.93 -0.42 0.13 16 26 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 27 H 0.06 0.85 6.27 -51.93 -0.33 0.53 16 28 H 0.04 0.54 8.14 -51.93 -0.42 0.12 16 29 H 0.06 1.12 8.14 -51.93 -0.42 0.70 16 30 H 0.05 0.85 6.74 -51.93 -0.35 0.50 16 31 H 0.05 0.82 8.14 -51.93 -0.42 0.40 16 32 H 0.10 2.26 6.02 -51.93 -0.31 1.95 16 33 H 0.07 1.03 6.29 -51.93 -0.33 0.71 16 34 H 0.06 1.00 8.14 -51.93 -0.42 0.58 16 35 H 0.40 5.18 7.51 -40.82 -0.31 4.88 16 36 H 0.42 4.10 8.78 -40.82 -0.36 3.74 16 37 H 0.17 1.63 5.64 -52.49 -0.30 1.33 16 38 H 0.15 0.26 8.06 -52.49 -0.42 -0.16 16 39 H 0.16 0.48 8.06 -52.49 -0.42 0.06 16 40 H 0.06 1.31 8.14 -51.93 -0.42 0.89 16 41 H 0.05 1.11 6.92 -51.93 -0.36 0.75 16 LS Contribution 339.18 15.07 5.11 5.11 Total: -1.00 -38.43 339.18 -5.00 -43.44 By element: Atomic # 1 Polarization: 26.14 SS G_CDS: -7.19 Total: 18.95 kcal Atomic # 6 Polarization: 17.42 SS G_CDS: -3.25 Total: 14.17 kcal Atomic # 7 Polarization: -26.21 SS G_CDS: 0.92 Total: -25.29 kcal Atomic # 8 Polarization: -55.79 SS G_CDS: -0.60 Total: -56.38 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -38.43 -5.00 -43.44 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. REAL300013458612.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 74.535 kcal (2) G-P(sol) polarization free energy of solvation -38.434 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 36.101 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.003 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.437 kcal (6) G-S(sol) free energy of system = (1) + (5) 31.098 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.66 seconds