Wall clock time and date at job start Thu Jan 16 2020 23:40:52 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 1.53006 * 1 3 3 C 1.53008 * 109.46842 * 2 1 4 4 O 1.42891 * 109.47283 * 120.00139 * 2 1 3 5 5 C 1.35769 * 116.99852 * 155.06808 * 4 2 1 6 6 C 1.38790 * 119.92433 * 5.46820 * 5 4 2 7 7 C 1.37790 * 120.18867 * 179.97438 * 6 5 4 8 8 C 1.39832 * 120.02278 * 359.97249 * 7 6 5 9 9 C 1.47244 * 120.07386 * 180.02562 * 8 7 6 10 10 O 1.22336 * 120.00621 * 0.02562 * 9 8 7 11 11 O 1.22344 * 119.99784 * 180.02562 * 9 8 7 12 12 C 1.39927 * 119.84299 * 0.04934 * 8 7 6 13 13 C 1.38196 * 119.81929 * 359.95684 * 12 8 7 14 14 N 1.39987 * 120.01294 * 180.29725 * 13 12 8 15 15 C 1.46504 * 120.00113 * 359.72347 * 14 13 12 16 16 C 1.50705 * 109.46770 * 179.97438 * 15 14 13 17 17 C 1.38369 * 119.87898 * 269.71889 * 16 15 14 18 18 C 1.37977 * 120.12075 * 179.77158 * 17 16 15 19 19 C 1.39387 * 119.87619 * 0.52703 * 18 17 16 20 Xx 1.57002 * 120.12123 * 179.70095 * 19 18 17 21 20 O 1.42003 * 119.99902 * 180.02562 * 20 19 18 22 21 O 1.41996 * 119.99653 * 0.03010 * 20 19 18 23 22 C 1.39396 * 119.75700 * 359.73115 * 19 18 17 24 23 C 1.37968 * 119.87919 * 359.97438 * 23 19 18 25 24 H 1.09001 * 109.46610 * 299.99851 * 1 2 3 26 25 H 1.08995 * 109.47457 * 59.99501 * 1 2 3 27 26 H 1.08994 * 109.46828 * 179.97438 * 1 2 3 28 27 H 1.08996 * 109.46927 * 240.00508 * 2 1 3 29 28 H 1.08994 * 109.46978 * 300.00450 * 3 2 1 30 29 H 1.09004 * 109.46763 * 60.00264 * 3 2 1 31 30 H 1.08997 * 109.46671 * 180.02562 * 3 2 1 32 31 H 1.07999 * 119.90363 * 0.02562 * 6 5 4 33 32 H 1.07999 * 119.99052 * 180.02562 * 7 6 5 34 33 H 1.08003 * 120.08775 * 179.97438 * 12 8 7 35 34 H 0.97006 * 120.00441 * 179.71874 * 14 13 12 36 35 H 1.08996 * 109.46543 * 299.99237 * 15 14 13 37 36 H 1.08994 * 109.47307 * 59.99903 * 15 14 13 38 37 H 1.07998 * 119.93423 * 0.02805 * 17 16 15 39 38 H 1.07997 * 120.06190 * 180.23609 * 18 17 16 40 39 H 0.96695 * 113.99781 * 180.02562 * 21 20 19 41 40 H 0.96706 * 113.99939 * 179.97438 * 22 20 19 42 41 H 1.08003 * 120.06046 * 179.97438 * 23 19 18 43 42 H 1.07999 * 119.94131 * 180.02562 * 24 23 19 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 1.5301 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 8 2.0064 -0.6736 1.1667 5 6 3.2461 -1.2229 1.0982 6 6 4.0329 -1.0183 -0.0266 7 6 5.2921 -1.5728 -0.1016 8 6 5.7813 -2.3438 0.9574 9 6 7.1269 -2.9364 0.8787 10 8 7.8185 -2.7542 -0.1138 11 8 7.5533 -3.6112 1.8059 12 6 4.9888 -2.5512 2.0918 13 6 3.7268 -1.9922 2.1601 14 7 2.9330 -2.1919 3.2957 15 6 3.4376 -2.9988 4.4096 16 6 2.3979 -3.0571 5.4989 17 6 2.3951 -2.1029 6.5009 18 6 1.4426 -2.1488 7.4982 19 6 0.4888 -3.1652 7.5010 20 8 -1.5635 -4.2640 8.6375 21 8 -0.6020 -2.2460 9.6633 22 6 0.4996 -4.1270 6.4921 23 6 1.4529 -4.0680 5.4964 24 1 -0.3632 0.5138 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0276 -0.0005 27 1 1.8933 -0.5137 -0.8900 28 1 1.6766 1.9564 -0.8899 29 1 1.6767 1.9564 0.8901 30 1 3.1300 1.4426 -0.0005 31 1 3.6575 -0.4221 -0.8451 32 1 5.9018 -1.4112 -0.9783 33 1 5.3625 -3.1464 2.9119 34 1 2.0488 -1.7960 3.3452 35 1 3.6535 -4.0078 4.0585 36 1 4.3490 -2.5475 4.8015 37 1 3.1373 -1.3183 6.5001 38 1 1.4389 -1.4013 8.2776 39 1 -2.1870 -4.2187 9.3752 40 1 -1.3046 -2.3665 10.3168 41 1 -0.2368 -4.9170 6.4897 42 1 1.4620 -4.8124 4.7140 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) 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 REAL300018278680.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:40:52 Heat of formation + Delta-G solvation = -1.925327 kcal Electronic energy + Delta-G solvation = -27525.304881 eV Core-core repulsion = 23285.199208 eV Total energy + Delta-G solvation = -4240.105673 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 3.64 seconds Orbital eigenvalues (eV) -40.42744 -39.90944 -37.85127 -36.65739 -35.10292 -33.10137 -32.33582 -32.17322 -32.16736 -31.82020 -31.55891 -29.37865 -28.27253 -27.35954 -25.57452 -23.58452 -23.31504 -21.97063 -21.72351 -20.29328 -18.77230 -17.92451 -17.05316 -16.28468 -15.94024 -15.62700 -15.55976 -15.31393 -14.78380 -14.55874 -14.53375 -14.37297 -14.23075 -14.05034 -13.72668 -13.69049 -13.43018 -13.15357 -12.99428 -12.78071 -12.55935 -12.35111 -12.21543 -12.07876 -11.90331 -11.69907 -11.48876 -10.98998 -10.47639 -10.37874 -10.29317 -10.21448 -10.08198 -9.87366 -9.65815 -9.08175 -7.81537 -7.68230 -7.54604 -7.30151 -6.77267 -5.43958 -2.18340 0.04867 0.27296 1.93292 2.16040 2.55789 3.36289 3.63545 3.69798 3.86999 4.04141 4.13461 4.26026 4.33032 4.72709 4.78528 4.85296 5.02280 5.07258 5.15394 5.15714 5.29304 5.35236 5.38925 5.47488 5.49737 5.60105 5.65544 5.69645 5.74185 5.76045 5.89320 5.98411 6.08454 6.10123 6.15613 6.30927 6.43491 6.79497 7.07108 7.29139 7.34425 7.43104 7.52432 7.53507 7.86016 8.06172 10.45449 10.87723 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.010994 B = 0.003492 C = 0.002807 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2546.153496 B = 8016.016355 C = 9973.280616 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.081 3.919 3 C -0.179 4.179 4 O -0.319 6.319 5 C 0.053 3.947 6 C -0.183 4.183 7 C -0.096 4.096 8 C -0.122 4.122 9 C 0.521 3.479 10 O -0.688 6.688 11 O -0.690 6.690 12 C -0.123 4.123 13 C 0.166 3.834 14 N -0.750 5.750 15 C 0.167 3.833 16 C -0.084 4.084 17 C -0.055 4.055 18 C -0.109 4.109 19 C 0.327 3.673 20 O -0.679 6.679 21 O -0.679 6.679 22 C -0.109 4.109 23 C -0.055 4.055 24 H 0.063 0.937 25 H 0.072 0.928 26 H 0.062 0.938 27 H 0.071 0.929 28 H 0.066 0.934 29 H 0.063 0.937 30 H 0.066 0.934 31 H 0.121 0.879 32 H 0.126 0.874 33 H 0.133 0.867 34 H 0.401 0.599 35 H 0.079 0.921 36 H 0.079 0.921 37 H 0.171 0.829 38 H 0.174 0.826 39 H 0.331 0.669 40 H 0.332 0.668 41 H 0.174 0.826 42 H 0.171 0.829 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.240 5.398 5.043 18.756 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 -0.204 4.204 2 C 0.024 3.976 3 C -0.237 4.237 4 O -0.234 6.234 5 C 0.006 3.994 6 C -0.202 4.202 7 C -0.116 4.116 8 C -0.125 4.125 9 C 0.357 3.643 10 O -0.605 6.605 11 O -0.607 6.607 12 C -0.145 4.145 13 C 0.067 3.933 14 N -0.386 5.386 15 C 0.043 3.957 16 C -0.085 4.085 17 C -0.073 4.073 18 C -0.127 4.127 19 C 0.317 3.683 20 O -0.509 6.509 21 O -0.508 6.508 22 C -0.127 4.127 23 C -0.073 4.073 24 H 0.082 0.918 25 H 0.091 0.909 26 H 0.081 0.919 27 H 0.089 0.911 28 H 0.085 0.915 29 H 0.082 0.918 30 H 0.085 0.915 31 H 0.139 0.861 32 H 0.144 0.856 33 H 0.150 0.850 34 H 0.235 0.765 35 H 0.097 0.903 36 H 0.097 0.903 37 H 0.188 0.812 38 H 0.191 0.809 39 H 0.166 0.834 40 H 0.166 0.834 41 H 0.191 0.809 42 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges -15.832 5.181 4.193 17.178 hybrid contribution -2.247 0.318 1.538 2.741 sum -18.079 5.498 5.731 19.747 Atomic orbital electron populations 1.21832 0.93107 1.02816 1.02601 1.22267 0.94648 0.92512 0.88128 1.22375 1.02627 0.96210 1.02470 1.85877 1.29948 1.69293 1.38295 1.18380 0.85793 0.99854 0.95404 1.20951 0.96183 1.05442 0.97621 1.21088 0.94131 0.96994 0.99384 1.22515 1.00639 0.96923 0.92470 1.16631 0.83201 0.79663 0.84800 1.90722 1.61052 1.69914 1.38767 1.90710 1.76111 1.48778 1.45072 1.20831 0.91231 1.02276 1.00184 1.16964 0.91821 0.98115 0.86377 1.44114 1.19338 1.59499 1.15676 1.20154 0.93551 0.97704 0.84295 1.20594 0.96863 0.94280 0.96717 1.21305 0.96158 0.99465 0.90405 1.21708 0.91050 0.98963 1.00964 1.28666 0.72626 0.97364 0.69622 1.93499 1.54195 1.55937 1.47225 1.93501 1.52376 1.55760 1.49203 1.21707 1.00853 1.00142 0.89988 1.21302 0.91008 0.99269 0.95767 0.91799 0.90920 0.91879 0.91062 0.91516 0.91820 0.91516 0.86079 0.85621 0.84955 0.76461 0.90288 0.90287 0.81218 0.80888 0.83386 0.83382 0.80889 0.81223 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.15 -1.26 9.56 37.16 0.36 -0.90 16 2 C 0.08 0.90 2.84 -26.72 -0.08 0.83 16 3 C -0.18 -1.82 9.17 37.16 0.34 -1.48 16 4 O -0.32 -4.45 9.03 -19.02 -0.17 -4.62 16 5 C 0.05 0.89 6.63 -38.85 -0.26 0.63 16 6 C -0.18 -3.25 8.21 -39.54 -0.32 -3.57 16 7 C -0.10 -2.13 9.58 -39.15 -0.38 -2.51 16 8 C -0.12 -3.13 5.87 -105.01 -0.62 -3.74 16 9 C 0.52 16.94 8.00 34.39 0.28 17.21 16 10 O -0.69 -24.26 17.23 -20.57 -0.35 -24.61 16 11 O -0.69 -23.91 17.24 -20.58 -0.35 -24.26 16 12 C -0.12 -2.60 8.85 -38.96 -0.34 -2.94 16 13 C 0.17 2.83 6.66 -83.62 -0.56 2.27 16 14 N -0.75 -9.26 5.72 -59.71 -0.34 -9.60 16 15 C 0.17 1.63 5.03 -5.19 -0.03 1.61 16 16 C -0.08 -0.59 5.26 -104.52 -0.55 -1.14 16 17 C -0.06 -0.34 9.68 -39.63 -0.38 -0.72 16 18 C -0.11 -0.84 9.75 -39.25 -0.38 -1.22 16 19 C 0.33 3.30 9.80 -38.72 -0.38 2.92 16 20 O -0.68 -11.16 17.25 -57.73 -1.00 -12.16 16 21 O -0.68 -11.16 17.25 -57.73 -1.00 -12.16 16 22 C -0.11 -0.83 9.75 -39.25 -0.38 -1.22 16 23 C -0.06 -0.34 9.68 -39.63 -0.38 -0.72 16 24 H 0.06 0.53 8.14 -51.93 -0.42 0.11 16 25 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 26 H 0.06 0.55 8.14 -51.93 -0.42 0.13 16 27 H 0.07 0.81 6.30 -51.93 -0.33 0.48 16 28 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 29 H 0.06 0.63 8.14 -51.93 -0.42 0.21 16 30 H 0.07 0.78 6.90 -51.93 -0.36 0.42 16 31 H 0.12 1.79 5.39 -52.49 -0.28 1.51 16 32 H 0.13 2.86 7.63 -52.49 -0.40 2.46 16 33 H 0.13 2.79 6.30 -52.48 -0.33 2.45 16 34 H 0.40 4.47 7.82 -40.82 -0.32 4.15 16 35 H 0.08 0.80 7.90 -51.93 -0.41 0.39 16 36 H 0.08 0.80 7.88 -51.93 -0.41 0.39 16 37 H 0.17 0.75 8.06 -52.49 -0.42 0.33 16 38 H 0.17 1.29 7.77 -52.49 -0.41 0.88 16 39 H 0.33 4.51 8.90 45.56 0.41 4.92 16 40 H 0.33 4.52 8.90 45.56 0.41 4.92 16 41 H 0.17 1.28 7.77 -52.48 -0.41 0.88 16 42 H 0.17 0.74 8.06 -52.49 -0.42 0.32 16 LS Contribution 364.36 15.07 5.49 5.49 Total: -1.00 -43.89 364.36 -7.60 -51.48 By element: Atomic # 1 Polarization: 30.95 SS G_CDS: -5.80 Total: 25.15 kcal Atomic # 6 Polarization: 9.37 SS G_CDS: -4.07 Total: 5.30 kcal Atomic # 7 Polarization: -9.26 SS G_CDS: -0.34 Total: -9.60 kcal Atomic # 8 Polarization: -74.94 SS G_CDS: -2.87 Total: -77.81 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -43.89 -7.60 -51.48 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. REAL300018278680.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 49.556 kcal (2) G-P(sol) polarization free energy of solvation -43.886 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 5.670 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.595 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.481 kcal (6) G-S(sol) free energy of system = (1) + (5) -1.925 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.64 seconds