Wall clock time and date at job start Tue Jan 14 2020 11:28:10 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 1.21932 * 1 3 3 O 1.21920 * 119.99983 * 2 1 4 4 C 1.50697 * 119.99906 * 179.97438 * 2 1 3 5 5 O 1.42908 * 109.47224 * 0.02562 * 4 2 1 6 6 C 1.42904 * 113.99636 * 179.97438 * 5 4 2 7 7 C 1.53042 * 109.45501 * 149.99978 * 6 5 4 8 8 C 1.53192 * 109.31099 * 181.38188 * 7 6 5 9 9 N 1.46925 * 108.77734 * 305.36786 * 8 7 6 10 10 C 1.34775 * 120.63005 * 233.58152 * 9 8 7 11 11 O 1.21582 * 119.99857 * 7.51310 * 10 9 8 12 12 N 1.34767 * 120.00019 * 187.51287 * 10 9 8 13 13 C 1.39189 * 120.00232 * 188.64192 * 12 10 9 14 14 C 1.35163 * 120.00348 * 332.82670 * 13 12 10 15 15 C 1.40127 * 122.27881 * 179.97438 * 14 13 12 16 16 C 1.34670 * 122.50414 * 0.02562 * 15 14 13 17 17 C 1.47643 * 120.35342 * 359.97438 * 16 15 14 18 18 C 1.48114 * 117.50047 * 359.74883 * 17 16 15 19 19 N 1.32254 * 116.67240 * 179.71076 * 18 17 16 20 Xx 1.67122 * 100.49900 * 0.41342 * 19 18 17 21 20 N 1.32728 * 125.96718 * 179.97438 * 17 16 15 22 21 C 1.46923 * 118.73936 * 53.86142 * 9 8 7 23 22 C 1.53035 * 109.45888 * 270.06530 * 6 5 4 24 23 H 1.09006 * 109.47035 * 240.00330 * 4 2 1 25 24 H 1.08999 * 109.47371 * 120.00129 * 4 2 1 26 25 H 1.08994 * 109.45920 * 30.02978 * 6 5 4 27 26 H 1.08998 * 109.49724 * 61.43562 * 7 6 5 28 27 H 1.09003 * 109.52719 * 301.35300 * 7 6 5 29 28 H 1.08998 * 109.58446 * 185.57503 * 8 7 6 30 29 H 1.09003 * 109.70089 * 65.22692 * 8 7 6 31 30 H 0.96997 * 120.00128 * 8.63089 * 12 10 9 32 31 H 1.07996 * 118.86393 * 359.96059 * 14 13 12 33 32 H 1.08001 * 118.74484 * 180.02562 * 15 14 13 34 33 H 1.07995 * 119.82119 * 180.02562 * 16 15 14 35 34 H 1.08998 * 109.58594 * 65.92222 * 22 9 8 36 35 H 1.08993 * 109.58756 * 186.35363 * 22 9 8 37 36 H 1.08996 * 109.50279 * 298.57084 * 23 6 5 38 37 H 1.09002 * 109.49820 * 58.63611 * 23 6 5 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 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.6588 -3.6814 0.0004 7 6 0.7498 -4.6791 0.7218 8 6 1.4272 -6.0529 0.7501 9 7 1.7742 -6.4375 -0.6248 10 6 1.3707 -7.6202 -1.1296 11 8 0.6015 -8.3195 -0.4992 12 7 1.8199 -8.0277 -2.3331 13 6 1.2704 -9.1556 -2.9357 14 6 0.7313 -10.1337 -2.1744 15 6 0.1651 -11.2886 -2.7305 16 6 0.1191 -11.5044 -4.0590 17 6 0.6758 -10.5087 -4.9963 18 6 1.2706 -9.2821 -4.4173 19 7 1.7696 -8.4041 -5.2713 20 7 0.6904 -10.6069 -6.3199 21 6 2.5746 -5.5110 -1.4369 22 6 1.8796 -4.1408 -1.4425 23 1 2.5994 -1.3625 0.8907 24 1 2.5995 -1.3633 -0.8893 25 1 2.6182 -3.6265 0.5148 26 1 -0.2008 -4.7531 0.1936 27 1 0.5734 -4.3394 1.7424 28 1 0.7437 -6.7886 1.1740 29 1 2.3324 -6.0038 1.3554 30 1 2.5261 -7.5348 -2.7795 31 1 0.7373 -10.0215 -1.1003 32 1 -0.2502 -12.0340 -2.0684 33 1 -0.3281 -12.4102 -4.4408 34 1 3.5717 -5.4162 -1.0069 35 1 2.6485 -5.8890 -2.4565 36 1 0.9184 -4.2198 -1.9504 37 1 2.5075 -3.4174 -1.9627 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458640.mol2 38 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 11:28:10 Heat of formation + Delta-G solvation = 24.251914 kcal Electronic energy + Delta-G solvation = -26015.730053 eV Core-core repulsion = 21912.819709 eV Total energy + Delta-G solvation = -4102.910345 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 303.128 amu Computer time = 4.21 seconds Orbital eigenvalues (eV) -41.45147 -39.39661 -38.33608 -37.09095 -35.86431 -35.66150 -34.51288 -32.64616 -32.18325 -31.54779 -31.19490 -28.90273 -26.70552 -25.92441 -24.66459 -23.59108 -22.26004 -21.52517 -20.78444 -19.66594 -18.88617 -17.95358 -17.34273 -16.53022 -16.22230 -16.09572 -15.85857 -15.48024 -14.94612 -14.77471 -14.51630 -14.26324 -14.18970 -13.88081 -13.58245 -13.36534 -13.19414 -13.08111 -12.88913 -12.49188 -12.39137 -12.22041 -11.91277 -11.84042 -11.38484 -11.27468 -11.25038 -10.78541 -10.51694 -10.28822 -10.21169 -9.11048 -8.84099 -8.41533 -8.26481 -7.66514 -7.53356 -7.09529 -2.09819 -0.67276 1.19143 1.52545 1.89721 2.52511 3.01674 3.10410 3.41268 3.94643 4.11885 4.22588 4.46500 4.53943 4.65483 4.76491 4.84772 5.06086 5.09320 5.12487 5.31987 5.35576 5.39902 5.41468 5.44976 5.51070 5.61413 5.73088 5.73335 5.86301 5.89727 6.01828 6.12130 6.14754 6.27765 6.35925 6.38405 6.44969 6.69528 6.70334 7.22989 7.89930 7.98472 10.49168 10.92593 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.025720 B = 0.003098 C = 0.002895 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1088.380526 B = 9036.825859 C = 9668.413224 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 0.497 3.503 3 O -0.697 6.697 4 C -0.002 4.002 5 O -0.349 6.349 6 C 0.081 3.919 7 C -0.131 4.131 8 C 0.132 3.868 9 N -0.615 5.615 10 C 0.712 3.288 11 O -0.560 6.560 12 N -0.666 5.666 13 C 0.232 3.768 14 C -0.157 4.157 15 C -0.010 4.010 16 C -0.121 4.121 17 C 0.192 3.808 18 C 0.144 3.856 19 N -0.376 5.376 20 N -0.290 5.290 21 C 0.109 3.891 22 C -0.157 4.157 23 H 0.044 0.956 24 H 0.043 0.957 25 H 0.055 0.945 26 H 0.077 0.923 27 H 0.087 0.913 28 H 0.102 0.898 29 H 0.073 0.927 30 H 0.414 0.586 31 H 0.183 0.817 32 H 0.153 0.847 33 H 0.164 0.836 34 H 0.079 0.921 35 H 0.076 0.924 36 H 0.077 0.923 37 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.992 -31.440 -1.728 31.740 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 -0.589 6.589 2 C 0.331 3.669 3 O -0.615 6.615 4 C -0.081 4.081 5 O -0.267 6.267 6 C 0.022 3.978 7 C -0.170 4.170 8 C 0.010 3.990 9 N -0.351 5.351 10 C 0.415 3.585 11 O -0.437 6.437 12 N -0.313 5.313 13 C 0.126 3.874 14 C -0.184 4.184 15 C -0.034 4.034 16 C -0.147 4.147 17 C -0.038 4.038 18 C -0.090 4.090 19 N -0.133 5.133 20 N -0.046 5.046 21 C -0.014 4.014 22 C -0.196 4.196 23 H 0.062 0.938 24 H 0.061 0.939 25 H 0.073 0.927 26 H 0.096 0.904 27 H 0.105 0.895 28 H 0.120 0.880 29 H 0.091 0.909 30 H 0.253 0.747 31 H 0.199 0.801 32 H 0.171 0.829 33 H 0.181 0.819 34 H 0.097 0.903 35 H 0.094 0.906 36 H 0.096 0.904 37 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 3.644 -30.480 -3.775 30.928 hybrid contribution 0.813 -0.196 0.152 0.850 sum 4.457 -30.676 -3.623 31.209 Atomic orbital electron populations 1.90644 1.17648 1.90125 1.60462 1.18025 0.86684 0.85256 0.76925 1.90679 1.74259 1.32774 1.63794 1.24031 0.94116 0.91432 0.98499 1.88191 1.32375 1.11584 1.94532 1.21990 0.95969 0.86232 0.93647 1.21986 0.99853 0.92675 1.02451 1.21665 1.00652 0.96796 0.79897 1.47423 1.55928 1.15851 1.15858 1.15626 0.80496 0.81992 0.80413 1.90803 1.38349 1.54902 1.59633 1.42616 1.39383 1.28797 1.20465 1.17554 0.98691 0.87688 0.83451 1.21467 1.01561 0.91680 1.03728 1.20975 0.91930 0.95968 0.94516 1.21694 1.04729 0.97358 0.90933 1.26526 0.88639 0.93888 0.94736 1.24789 0.98098 0.93960 0.92193 1.87887 1.02689 1.00808 1.21873 1.87990 1.19481 0.88320 1.08849 1.21871 0.94821 0.89954 0.94725 1.22522 1.02254 0.95151 0.99640 0.93775 0.93932 0.92700 0.90397 0.89455 0.87961 0.90919 0.74702 0.80053 0.82920 0.81863 0.90288 0.90570 0.90398 0.90095 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 88. 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 -25.17 17.40 -26.64 -0.46 -25.63 16 2 C 0.50 16.92 8.13 36.00 0.29 17.22 16 3 O -0.70 -25.57 18.00 -20.23 -0.36 -25.93 16 4 C 0.00 -0.05 6.30 36.00 0.23 0.18 16 5 O -0.35 -8.26 9.52 -55.08 -0.52 -8.78 16 6 C 0.08 1.30 2.57 -26.69 -0.07 1.23 16 7 C -0.13 -1.78 5.73 -26.61 -0.15 -1.93 16 8 C 0.13 1.36 6.44 -3.71 -0.02 1.33 16 9 N -0.61 -6.32 2.97 -178.24 -0.53 -6.85 16 10 C 0.71 7.58 8.17 -86.93 -0.71 6.87 16 11 O -0.56 -6.82 12.65 5.29 0.07 -6.75 16 12 N -0.67 -6.04 5.15 -12.63 -0.07 -6.11 16 13 C 0.23 2.06 6.65 -81.29 -0.54 1.52 16 14 C -0.16 -1.09 8.69 -39.97 -0.35 -1.44 16 15 C -0.01 -0.04 9.83 -40.14 -0.39 -0.43 16 16 C -0.12 -0.58 10.27 -37.01 -0.38 -0.96 16 17 C 0.19 1.77 7.36 -79.59 -0.59 1.18 16 18 C 0.14 1.52 7.33 -79.31 -0.58 0.93 16 19 N -0.38 -4.94 18.99 35.14 0.67 -4.27 16 20 N -0.29 -3.37 19.04 34.97 0.67 -2.70 16 21 C 0.11 1.04 6.33 -3.48 -0.02 1.02 16 22 C -0.16 -2.15 5.71 -26.38 -0.15 -2.30 16 23 H 0.04 1.04 8.09 -51.93 -0.42 0.62 16 24 H 0.04 1.00 7.84 -51.93 -0.41 0.59 16 25 H 0.05 0.80 7.79 -51.93 -0.40 0.40 16 26 H 0.08 1.18 8.14 -51.93 -0.42 0.75 16 27 H 0.09 1.16 8.14 -51.93 -0.42 0.74 16 28 H 0.10 1.04 7.00 -51.93 -0.36 0.68 16 29 H 0.07 0.62 8.14 -51.93 -0.42 0.20 16 30 H 0.41 3.29 6.53 -40.82 -0.27 3.02 16 31 H 0.18 1.42 5.29 -52.50 -0.28 1.14 16 32 H 0.15 0.08 8.06 -52.49 -0.42 -0.34 16 33 H 0.16 0.33 8.06 -52.49 -0.42 -0.09 16 34 H 0.08 0.62 8.14 -51.93 -0.42 0.19 16 35 H 0.08 0.61 5.86 -51.93 -0.30 0.30 16 36 H 0.08 1.19 8.14 -51.93 -0.42 0.76 16 37 H 0.08 1.13 7.84 -51.93 -0.41 0.72 16 LS Contribution 316.29 15.07 4.77 4.77 Total: -1.00 -43.14 316.29 -5.03 -48.17 By element: Atomic # 1 Polarization: 15.49 SS G_CDS: -5.81 Total: 9.68 kcal Atomic # 6 Polarization: 27.86 SS G_CDS: -3.44 Total: 24.42 kcal Atomic # 7 Polarization: -20.67 SS G_CDS: 0.74 Total: -19.94 kcal Atomic # 8 Polarization: -65.81 SS G_CDS: -1.28 Total: -67.10 kcal Total LS contribution 4.77 Total: 4.77 kcal Total: -43.14 -5.03 -48.17 kcal The number of atoms in the molecule is 37 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. REAL300013458640.mol2 38 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 72.419 kcal (2) G-P(sol) polarization free energy of solvation -43.140 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 29.279 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.027 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.168 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.252 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.21 seconds