Wall clock time and date at job start Mon Jan 13 2020 18:14:30 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21574 * 1 3 3 N 1.34782 * 119.99866 * 2 1 4 4 C 1.39852 * 120.00063 * 5.27924 * 3 2 1 5 5 C 1.38869 * 120.07113 * 213.31049 * 4 3 2 6 6 C 1.38126 * 119.92237 * 180.02562 * 5 4 3 7 7 C 1.38267 * 120.07745 * 0.02562 * 6 5 4 8 8 C 1.38307 * 120.13873 * 0.25581 * 7 6 5 9 9 C 1.50704 * 119.96077 * 179.71917 * 8 7 6 10 10 C 1.50708 * 109.46917 * 89.99834 * 9 8 7 11 11 N 1.32505 * 126.60618 * 269.68853 * 10 9 8 12 12 N 1.28932 * 107.59322 * 179.86991 * 11 10 9 13 13 N 1.28757 * 109.00760 * 0.39845 * 12 11 10 14 14 N 1.28936 * 109.01278 * 359.75049 * 13 12 11 15 15 C 1.38085 * 120.07660 * 359.44767 * 8 7 6 16 16 C 1.47689 * 120.00234 * 179.97438 * 2 1 3 17 17 C 1.39297 * 120.10769 * 179.72646 * 16 2 1 18 18 C 1.39146 * 119.75106 * 179.78968 * 17 16 2 19 Xx 1.56999 * 120.01197 * 180.22992 * 18 17 16 20 19 O 1.42002 * 120.00195 * 180.25239 * 19 18 17 21 20 O 1.42000 * 120.00088 * 0.25725 * 19 18 17 22 21 C 1.39621 * 119.97411 * 0.48433 * 18 17 16 23 22 C 1.37895 * 120.22011 * 359.74423 * 22 18 17 24 23 C 1.38477 * 120.24601 * 0.02562 * 23 22 18 25 24 F 1.35106 * 119.99138 * 179.97438 * 24 23 22 26 25 H 0.96999 * 120.00020 * 185.28366 * 3 2 1 27 26 H 1.07996 * 120.03836 * 0.02562 * 5 4 3 28 27 H 1.08003 * 119.96209 * 180.02562 * 6 5 4 29 28 H 1.07999 * 119.92846 * 179.97438 * 7 6 5 30 29 H 1.08997 * 109.47672 * 210.00089 * 9 8 7 31 30 H 1.08999 * 109.46943 * 330.00533 * 9 8 7 32 31 H 1.07998 * 120.03605 * 180.27719 * 15 8 7 33 32 H 1.07999 * 120.12767 * 359.97438 * 17 16 2 34 33 H 0.96699 * 114.00180 * 179.97438 * 20 19 18 35 34 H 0.96703 * 114.00151 * 180.02562 * 21 19 18 36 35 H 1.08000 * 119.89073 * 179.72248 * 22 18 17 37 36 H 1.07993 * 119.87782 * 180.02562 * 23 22 18 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 1.2157 0.0000 0.0000 3 7 1.8896 1.1673 0.0000 4 6 1.1948 2.3758 0.1114 5 6 1.6644 3.5108 -0.5365 6 6 0.9760 4.7030 -0.4239 7 6 -0.1791 4.7673 0.3333 8 6 -0.6462 3.6401 0.9845 9 6 -1.9022 3.7163 1.8139 10 6 -3.0955 3.4030 0.9484 11 7 -3.8209 4.2710 0.2584 12 7 -4.7450 3.6096 -0.3506 13 7 -4.6281 2.3608 -0.0594 14 7 -3.6246 2.2069 0.7354 15 6 0.0338 2.4437 0.8712 16 6 1.9542 -1.2790 0.0006 17 6 3.3472 -1.2816 -0.0052 18 6 4.0355 -2.4909 -0.0002 19 8 6.3076 -3.7351 -0.0014 20 8 6.3233 -1.2757 -0.0016 21 6 3.3294 -3.6954 0.0004 22 6 1.9504 -3.6916 0.0013 23 6 1.2562 -2.4934 0.0011 24 9 -0.0948 -2.4956 0.0014 25 1 2.8565 1.1691 -0.0774 26 1 2.5668 3.4613 -1.1277 27 1 1.3405 5.5859 -0.9279 28 1 -0.7152 5.7008 0.4200 29 1 -1.8443 2.9942 2.6282 30 1 -2.0055 4.7204 2.2253 31 1 -0.3340 1.5629 1.3764 32 1 3.8910 -0.3485 -0.0105 33 1 7.2699 -3.6402 -0.0024 34 1 7.2844 -1.3829 -0.0026 35 1 3.8650 -4.6332 -0.0003 36 1 1.4099 -4.6264 0.0021 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300020156755.mol2 37 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 18:14:30 Heat of formation + Delta-G solvation = 110.396561 kcal Electronic energy + Delta-G solvation = -28428.299474 eV Core-core repulsion = 23870.130405 eV Total energy + Delta-G solvation = -4558.169069 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 3.44 seconds Orbital eigenvalues (eV) -50.44072 -43.27908 -42.12155 -40.57411 -39.48998 -36.48752 -34.45398 -33.51849 -33.25168 -32.85105 -32.66036 -31.76878 -31.38116 -30.52425 -27.84083 -26.14723 -24.47600 -23.61862 -22.96826 -22.79619 -21.73398 -21.45986 -19.70052 -18.57593 -18.50810 -17.71923 -17.39314 -17.08925 -16.52251 -16.45704 -16.28929 -16.06520 -15.95793 -15.74492 -15.41815 -15.23041 -15.16274 -14.81664 -14.67620 -14.33042 -14.22809 -14.06312 -13.64888 -13.45131 -13.24562 -12.68508 -12.36268 -12.07859 -11.64999 -11.40523 -11.31056 -11.30429 -11.23871 -11.10364 -10.69825 -10.69049 -10.65012 -10.23005 -9.95050 -9.69512 -9.19507 -6.59183 -3.18794 -1.22607 -0.88182 0.23545 0.40921 1.14197 1.50972 1.85042 2.15748 2.19312 2.33590 2.53886 2.78253 2.80572 2.98404 3.18852 3.57346 3.86201 3.91519 3.93923 3.98860 4.11884 4.15554 4.26123 4.27050 4.38756 4.49048 4.53727 4.59571 4.75959 4.79360 5.00587 5.21330 5.23687 5.33974 5.48436 5.65264 5.75471 5.92447 6.04353 6.07695 6.30568 6.37307 6.55940 6.74772 9.04086 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.015598 B = 0.003332 C = 0.002821 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1794.650801 B = 8401.759750 C = 9924.295551 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.523 6.523 2 C 0.553 3.447 3 N -0.647 5.647 4 C 0.128 3.872 5 C -0.135 4.135 6 C -0.097 4.097 7 C -0.129 4.129 8 C -0.069 4.069 9 C 0.034 3.966 10 C 0.070 3.930 11 N -0.401 5.401 12 N -0.222 5.222 13 N -0.224 5.224 14 N -0.401 5.401 15 C -0.123 4.123 16 C -0.132 4.132 17 C -0.036 4.036 18 C 0.306 3.694 19 O -0.706 6.706 20 O -0.715 6.715 21 C -0.024 4.024 22 C -0.077 4.077 23 C 0.172 3.828 24 F -0.104 7.104 25 H 0.429 0.571 26 H 0.165 0.835 27 H 0.162 0.838 28 H 0.128 0.872 29 H 0.085 0.915 30 H 0.100 0.900 31 H 0.110 0.890 32 H 0.194 0.806 33 H 0.342 0.658 34 H 0.341 0.659 35 H 0.213 0.787 36 H 0.235 0.765 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.420 -11.718 0.952 26.205 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 -0.399 6.399 2 C 0.340 3.660 3 N -0.294 5.294 4 C 0.035 3.965 5 C -0.155 4.155 6 C -0.116 4.116 7 C -0.147 4.147 8 C -0.071 4.071 9 C -0.007 4.007 10 C -0.212 4.212 11 N -0.265 5.265 12 N -0.214 5.214 13 N -0.216 5.216 14 N -0.265 5.265 15 C -0.144 4.144 16 C -0.137 4.137 17 C -0.054 4.054 18 C 0.297 3.703 19 O -0.537 6.537 20 O -0.546 6.546 21 C -0.041 4.041 22 C -0.094 4.094 23 C 0.151 3.849 24 F -0.082 7.082 25 H 0.270 0.730 26 H 0.183 0.817 27 H 0.179 0.821 28 H 0.146 0.854 29 H 0.103 0.897 30 H 0.118 0.882 31 H 0.128 0.872 32 H 0.211 0.789 33 H 0.178 0.822 34 H 0.177 0.823 35 H 0.229 0.771 36 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges 20.106 -11.979 0.332 23.406 hybrid contribution 2.586 0.355 0.454 2.649 sum 22.692 -11.624 0.786 25.508 Atomic orbital electron populations 1.91110 1.14263 1.86750 1.47728 1.18087 0.86878 0.83885 0.77138 1.43088 1.11402 1.03104 1.71819 1.17644 0.94469 0.86171 0.98224 1.21210 1.02867 0.91296 1.00151 1.21293 0.93938 0.98742 0.97593 1.21312 0.97285 0.98211 0.97913 1.19675 0.94715 0.93920 0.98770 1.18588 0.85115 1.03157 0.93799 1.26140 1.02281 0.87688 1.05128 1.74664 1.06484 1.31776 1.13620 1.77822 1.20280 1.00038 1.23237 1.77854 1.15460 1.13449 1.14827 1.74748 1.08235 1.26298 1.17240 1.20908 0.96185 0.97280 0.99998 1.19458 0.88895 0.93530 1.11798 1.21304 0.88777 1.00546 0.94790 1.28219 0.36910 0.94101 1.11071 1.93407 1.24068 1.36251 1.99987 1.93411 1.24019 1.37200 1.99987 1.21922 0.90143 0.99303 0.92781 1.21553 0.88227 0.99104 1.00564 1.18444 0.78413 0.93368 0.94634 1.91746 1.27531 1.97088 1.91802 0.73038 0.81723 0.82075 0.85423 0.89669 0.88163 0.87210 0.78948 0.82245 0.82313 0.77061 0.74830 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 -0.52 -19.74 13.02 -3.95 -0.05 -19.79 16 2 C 0.55 13.86 7.51 86.74 0.65 14.51 16 3 N -0.65 -13.62 5.28 -306.22 -1.62 -15.24 16 4 C 0.13 3.64 6.28 38.17 0.24 3.88 16 5 C -0.14 -3.12 9.96 22.39 0.22 -2.90 16 6 C -0.10 -2.45 10.04 22.25 0.22 -2.22 16 7 C -0.13 -4.23 9.70 22.29 0.22 -4.01 16 8 C -0.07 -2.67 5.11 -19.88 -0.10 -2.77 16 9 C 0.03 1.47 5.97 29.11 0.17 1.64 16 10 C 0.07 4.06 7.63 138.33 1.06 5.12 16 11 N -0.40 -24.97 12.45 -50.84 -0.63 -25.60 16 12 N -0.22 -14.80 13.46 37.02 0.50 -14.30 16 13 N -0.22 -15.13 13.46 37.02 0.50 -14.63 16 14 N -0.40 -25.72 12.45 -50.84 -0.63 -26.36 16 15 C -0.12 -4.58 8.31 22.40 0.19 -4.39 16 16 C -0.13 -2.01 5.87 -20.08 -0.12 -2.13 16 17 C -0.04 -0.40 9.24 22.74 0.21 -0.19 16 18 C 0.31 3.73 9.79 22.82 0.22 3.95 16 19 O -0.71 -18.10 17.23 -127.47 -2.20 -20.30 16 20 O -0.72 -19.25 17.23 -127.47 -2.20 -21.45 16 21 C -0.02 -0.11 9.74 22.52 0.22 0.11 16 22 C -0.08 -0.22 10.00 22.25 0.22 0.00 16 23 C 0.17 2.26 7.29 22.77 0.17 2.42 16 24 F -0.10 -2.31 15.54 44.97 0.70 -1.61 16 25 H 0.43 5.12 6.86 -92.71 -0.64 4.48 16 26 H 0.17 2.36 8.06 -2.91 -0.02 2.34 16 27 H 0.16 2.85 8.06 -2.91 -0.02 2.83 16 28 H 0.13 4.06 8.06 -2.91 -0.02 4.04 16 29 H 0.08 3.47 8.09 -2.39 -0.02 3.45 16 30 H 0.10 3.83 8.08 -2.39 -0.02 3.81 16 31 H 0.11 4.58 6.41 -2.91 -0.02 4.56 16 32 H 0.19 1.76 6.11 -2.91 -0.02 1.74 16 33 H 0.34 7.39 8.90 -74.06 -0.66 6.73 16 34 H 0.34 7.71 8.90 -74.06 -0.66 7.05 16 35 H 0.21 0.27 7.76 -2.91 -0.02 0.25 16 36 H 0.24 -1.23 8.06 -2.91 -0.02 -1.25 16 Total: -1.00 -102.26 335.91 -3.99 -106.25 By element: Atomic # 1 Polarization: 42.18 SS G_CDS: -2.15 Total: 40.03 kcal Atomic # 6 Polarization: 9.21 SS G_CDS: 3.79 Total: 13.00 kcal Atomic # 7 Polarization: -94.25 SS G_CDS: -1.89 Total: -96.14 kcal Atomic # 8 Polarization: -57.09 SS G_CDS: -4.44 Total: -61.54 kcal Atomic # 9 Polarization: -2.31 SS G_CDS: 0.70 Total: -1.61 kcal Total: -102.26 -3.99 -106.25 kcal The number of atoms in the molecule is 36 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. REAL300020156755.mol2 37 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 216.643 kcal (2) G-P(sol) polarization free energy of solvation -102.258 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 114.385 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.988 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.246 kcal (6) G-S(sol) free energy of system = (1) + (5) 110.397 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.44 seconds