Wall clock time and date at job start Mon Jan 13 2020 21:44:47 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 1.52999 * 109.46840 * 2 1 4 4 C 1.50695 * 109.47231 * 240.00037 * 2 1 3 5 5 O 1.21932 * 119.99807 * 239.99906 * 4 2 1 6 6 O 1.21917 * 120.00281 * 59.99547 * 4 2 1 7 7 C 1.50702 * 109.46845 * 119.99669 * 2 1 3 8 8 O 1.21282 * 119.99770 * 120.00212 * 7 2 1 9 9 N 1.34771 * 120.00135 * 300.00116 * 7 2 1 10 10 C 1.39672 * 120.00042 * 184.54769 * 9 7 2 11 11 C 1.37846 * 119.65227 * 144.80258 * 10 9 7 12 12 C 1.40284 * 119.57025 * 179.97438 * 11 10 9 13 13 C 1.40763 * 120.96978 * 180.02562 * 12 11 10 14 14 C 1.35727 * 119.99784 * 179.97438 * 13 12 11 15 15 C 1.40468 * 120.83791 * 0.02562 * 14 13 12 16 Xx 1.57005 * 119.71217 * 179.97438 * 15 14 13 17 16 O 1.42002 * 120.00231 * 359.97438 * 16 15 14 18 17 O 1.42003 * 119.99558 * 180.02562 * 16 15 14 19 18 C 1.38434 * 120.56815 * 359.73729 * 15 14 13 20 19 C 1.40177 * 119.49819 * 0.51535 * 19 15 14 21 20 C 1.40758 * 120.99607 * 179.77075 * 20 19 15 22 21 C 1.35864 * 119.90493 * 179.71485 * 21 20 19 23 22 H 1.09001 * 109.47245 * 300.00063 * 1 2 3 24 23 H 1.08994 * 109.46952 * 60.00549 * 1 2 3 25 24 H 1.09003 * 109.46943 * 180.02562 * 1 2 3 26 25 H 1.08997 * 109.47028 * 179.97438 * 3 2 1 27 26 H 1.08999 * 109.47291 * 299.99721 * 3 2 1 28 27 H 1.09001 * 109.47253 * 59.99941 * 3 2 1 29 28 H 0.97003 * 120.00205 * 4.55281 * 9 7 2 30 29 H 1.08004 * 120.21488 * 359.94854 * 11 10 9 31 30 H 1.08003 * 119.99858 * 359.94981 * 13 12 11 32 31 H 1.07997 * 119.57649 * 180.02562 * 14 13 12 33 32 H 0.96693 * 113.99783 * 180.02562 * 17 16 15 34 33 H 0.96700 * 113.99464 * 179.97438 * 18 16 15 35 34 H 1.07992 * 120.25117 * 180.02562 * 19 15 14 36 35 H 1.08001 * 120.04440 * 359.69535 * 21 20 19 37 36 H 1.08002 * 119.55224 * 180.02562 * 22 21 20 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 2.0324 -0.7104 -1.2304 5 8 2.7334 -1.7017 -1.1185 6 8 1.7378 -0.2939 -2.3377 7 6 2.0323 -0.7104 1.2305 8 8 2.7296 -1.6964 1.1193 9 7 1.7067 -0.2499 2.4546 10 6 2.2485 -0.8501 3.5934 11 6 2.5540 -0.0760 4.6924 12 6 3.0976 -0.6807 5.8355 13 6 3.4200 0.0814 6.9743 14 6 3.9446 -0.5241 8.0698 15 6 4.1736 -1.9099 8.0863 16 8 5.0991 -1.7912 10.5030 17 8 5.0167 -3.9833 9.3906 18 6 3.8628 -2.6880 6.9843 19 6 3.3252 -2.0815 5.8406 20 6 3.0021 -2.8417 4.7009 21 6 2.4767 -2.2317 3.6065 22 1 -0.3634 0.5138 0.8900 23 1 -0.3633 0.5137 -0.8900 24 1 -0.3633 -1.0277 0.0005 25 1 3.1299 1.4425 0.0005 26 1 1.6767 1.9563 -0.8900 27 1 1.6766 1.9564 0.8900 28 1 1.0959 0.4984 2.5447 29 1 2.3764 0.9891 4.6733 30 1 3.2502 1.1480 6.9760 31 1 4.1891 0.0671 8.9399 32 1 5.4688 -2.2935 11.2419 33 1 5.3932 -4.3054 10.2210 34 1 4.0406 -3.7530 7.0027 35 1 3.1721 -3.9082 4.6963 36 1 2.2305 -2.8206 2.7352 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300009850678.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 21:44:47 Heat of formation + Delta-G solvation = -3.053666 kcal Electronic energy + Delta-G solvation = -24099.090725 eV Core-core repulsion = 20170.011361 eV Total energy + Delta-G solvation = -3929.079364 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 2.65 seconds Orbital eigenvalues (eV) -41.20224 -39.91076 -37.57636 -36.36641 -34.54556 -33.55004 -32.78168 -32.14302 -31.98478 -31.42956 -30.38913 -28.74580 -26.82337 -24.06836 -23.89222 -22.72401 -22.58303 -20.64691 -18.46399 -17.92137 -17.14549 -16.60093 -15.89527 -15.69036 -15.14439 -14.84292 -14.55519 -14.39280 -14.25189 -14.10907 -13.85968 -13.80070 -13.61851 -13.11158 -12.92482 -12.65246 -12.55428 -12.14107 -11.73182 -11.68017 -11.64061 -11.57545 -11.44055 -10.80161 -10.51759 -10.19454 -10.05853 -10.05180 -9.13339 -8.94746 -8.80779 -8.13706 -7.56244 -7.49237 -7.02510 -5.30824 -2.00601 -0.23702 0.22657 1.37507 2.20027 3.07494 3.13163 3.54717 3.78308 3.94053 4.12815 4.21100 4.49804 4.63173 4.86402 5.00828 5.11439 5.17399 5.20326 5.31441 5.38889 5.46530 5.50128 5.65554 5.79952 5.83455 5.92176 5.98562 6.04793 6.06661 6.21590 6.25132 6.37342 6.58057 6.71609 6.75805 6.80211 7.48142 7.54263 7.65996 8.61353 10.49445 10.91220 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.035734 B = 0.003470 C = 0.003275 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 783.373235 B = 8068.060341 C = 8546.393212 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.156 4.156 3 C -0.118 4.118 4 C 0.506 3.494 5 O -0.655 6.655 6 O -0.692 6.692 7 C 0.520 3.480 8 O -0.455 6.455 9 N -0.688 5.688 10 C 0.205 3.795 11 C -0.160 4.160 12 C -0.026 4.026 13 C -0.059 4.059 14 C -0.114 4.114 15 C 0.315 3.685 16 O -0.687 6.687 17 O -0.685 6.685 18 C -0.075 4.075 19 C -0.043 4.043 20 C -0.076 4.076 21 C -0.098 4.098 22 H 0.042 0.958 23 H 0.073 0.927 24 H 0.052 0.948 25 H 0.051 0.949 26 H 0.072 0.928 27 H 0.043 0.957 28 H 0.409 0.591 29 H 0.142 0.858 30 H 0.169 0.831 31 H 0.170 0.830 32 H 0.329 0.671 33 H 0.330 0.670 34 H 0.176 0.824 35 H 0.145 0.855 36 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.654 5.910 17.059 18.419 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 -0.176 4.176 2 C -0.161 4.161 3 C -0.175 4.175 4 C 0.338 3.662 5 O -0.567 6.567 6 O -0.609 6.609 7 C 0.307 3.693 8 O -0.322 6.322 9 N -0.335 5.335 10 C 0.107 3.893 11 C -0.182 4.182 12 C -0.027 4.027 13 C -0.077 4.077 14 C -0.131 4.131 15 C 0.306 3.694 16 O -0.517 6.517 17 O -0.514 6.514 18 C -0.093 4.093 19 C -0.044 4.044 20 C -0.095 4.095 21 C -0.117 4.117 22 H 0.061 0.939 23 H 0.092 0.908 24 H 0.071 0.929 25 H 0.070 0.930 26 H 0.091 0.909 27 H 0.062 0.938 28 H 0.246 0.754 29 H 0.160 0.840 30 H 0.186 0.814 31 H 0.187 0.813 32 H 0.163 0.837 33 H 0.164 0.836 34 H 0.193 0.807 35 H 0.163 0.837 36 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges -3.572 5.610 15.227 16.616 hybrid contribution 0.514 -0.391 2.397 2.483 sum -3.058 5.218 17.625 18.634 Atomic orbital electron populations 1.21550 0.92820 1.01763 1.01486 1.22368 0.97814 0.98390 0.97577 1.21538 1.00964 0.93574 1.01456 1.17648 0.80358 0.83286 0.84904 1.90767 1.45592 1.31251 1.89089 1.90652 1.68721 1.73964 1.27527 1.21294 0.79954 0.84938 0.83093 1.90770 1.33245 1.23285 1.84892 1.44291 1.48089 1.36591 1.04539 1.18072 0.92512 0.91778 0.86917 1.20825 1.04733 0.99868 0.92758 1.18032 0.97981 0.92094 0.94612 1.20953 0.97624 1.00439 0.88642 1.21025 1.00939 0.90099 1.01077 1.28228 0.98806 0.83423 0.58993 1.93508 1.88303 1.33190 1.36657 1.93506 1.88216 1.35821 1.33879 1.21750 0.96628 1.04101 0.86795 1.17618 1.02446 0.92603 0.91771 1.20944 0.97545 1.00479 0.90512 1.21409 0.97729 0.93525 0.99071 0.93868 0.90813 0.92895 0.92953 0.90869 0.93833 0.75425 0.83983 0.81416 0.81287 0.83690 0.83578 0.80714 0.83731 0.82463 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 52. 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 -0.12 -2.14 8.28 37.16 0.31 -1.83 16 2 C -0.16 -3.42 0.79 -156.81 -0.12 -3.54 16 3 C -0.12 -2.14 8.29 37.16 0.31 -1.84 16 4 C 0.51 15.66 6.71 36.00 0.24 15.90 16 5 O -0.65 -22.84 15.07 -28.00 -0.42 -23.26 16 6 O -0.69 -23.31 17.67 -20.22 -0.36 -23.66 16 7 C 0.52 10.53 6.31 -10.99 -0.07 10.46 16 8 O -0.46 -11.29 11.56 -18.96 -0.22 -11.51 16 9 N -0.69 -9.48 5.09 -9.89 -0.05 -9.53 16 10 C 0.20 2.55 6.28 -83.75 -0.53 2.03 16 11 C -0.16 -1.45 9.69 -38.96 -0.38 -1.83 16 12 C -0.03 -0.23 5.74 -106.77 -0.61 -0.84 16 13 C -0.06 -0.38 9.73 -39.53 -0.38 -0.76 16 14 C -0.11 -0.96 9.65 -39.64 -0.38 -1.35 16 15 C 0.31 3.66 9.78 -38.67 -0.38 3.29 16 16 O -0.69 -11.95 17.20 -57.73 -0.99 -12.94 16 17 O -0.68 -12.17 17.19 -57.73 -0.99 -13.16 16 18 C -0.08 -0.76 9.49 -38.78 -0.37 -1.13 16 19 C -0.04 -0.43 5.74 -106.81 -0.61 -1.04 16 20 C -0.08 -0.81 9.74 -39.48 -0.38 -1.19 16 21 C -0.10 -1.31 8.58 -39.76 -0.34 -1.65 16 22 H 0.04 0.56 7.47 -51.93 -0.39 0.17 16 23 H 0.07 1.38 8.09 -51.93 -0.42 0.96 16 24 H 0.05 0.99 8.14 -51.93 -0.42 0.57 16 25 H 0.05 1.00 8.14 -51.93 -0.42 0.58 16 26 H 0.07 1.38 8.09 -51.93 -0.42 0.96 16 27 H 0.04 0.57 7.67 -51.93 -0.40 0.17 16 28 H 0.41 4.18 7.67 -40.82 -0.31 3.87 16 29 H 0.14 0.87 8.06 -52.48 -0.42 0.45 16 30 H 0.17 0.49 8.06 -52.48 -0.42 0.07 16 31 H 0.17 1.34 7.73 -52.49 -0.41 0.93 16 32 H 0.33 4.80 8.90 45.56 0.41 5.21 16 33 H 0.33 4.90 8.90 45.56 0.41 5.31 16 34 H 0.18 1.72 7.73 -52.49 -0.41 1.31 16 35 H 0.14 1.22 8.06 -52.49 -0.42 0.80 16 36 H 0.16 2.52 6.18 -52.49 -0.32 2.20 16 LS Contribution 317.48 15.07 4.78 4.78 Total: -1.00 -44.75 317.48 -6.33 -51.09 By element: Atomic # 1 Polarization: 27.92 SS G_CDS: -4.38 Total: 23.55 kcal Atomic # 6 Polarization: 18.36 SS G_CDS: -3.71 Total: 14.66 kcal Atomic # 7 Polarization: -9.48 SS G_CDS: -0.05 Total: -9.53 kcal Atomic # 8 Polarization: -81.56 SS G_CDS: -2.98 Total: -84.54 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -44.75 -6.33 -51.09 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. REAL300009850678.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 48.034 kcal (2) G-P(sol) polarization free energy of solvation -44.754 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 3.280 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.334 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.088 kcal (6) G-S(sol) free energy of system = (1) + (5) -3.054 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.65 seconds