Wall clock time and date at job start Mon Jan 13 2020 21:48:28 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 1.21925 * 1 3 3 O 1.21929 * 119.99815 * 2 1 4 4 C 1.50694 * 120.00045 * 179.97438 * 2 1 3 5 5 O 1.42902 * 109.47352 * 0.02562 * 4 2 1 6 6 C 1.42895 * 114.00511 * 179.97438 * 5 4 2 7 7 C 1.50697 * 109.47404 * 179.97438 * 6 5 4 8 8 C 1.36111 * 126.52626 * 90.00282 * 7 6 5 9 9 C 1.47389 * 126.45036 * 359.95706 * 8 7 6 10 10 O 1.21609 * 120.00062 * 0.02562 * 9 8 7 11 11 N 1.34780 * 119.99898 * 180.02562 * 9 8 7 12 12 C 1.39592 * 119.99797 * 175.46221 * 11 9 8 13 13 C 1.37866 * 119.64638 * 214.93681 * 12 11 9 14 14 C 1.40278 * 119.56005 * 179.73748 * 13 12 11 15 15 C 1.40776 * 120.96514 * 180.22922 * 14 13 12 16 16 C 1.35726 * 119.99244 * 180.27380 * 15 14 13 17 17 C 1.40472 * 120.84404 * 0.03667 * 16 15 14 18 Xx 1.57000 * 119.71779 * 179.97438 * 17 16 15 19 18 O 1.42003 * 119.99626 * 179.97438 * 18 17 16 20 19 O 1.42001 * 120.00306 * 359.97438 * 18 17 16 21 20 C 1.38440 * 120.56304 * 359.97438 * 17 16 15 22 21 C 1.40175 * 119.50207 * 0.02562 * 21 17 16 23 22 C 1.40760 * 120.98594 * 179.97438 * 22 21 17 24 23 C 1.35862 * 119.90010 * 180.02562 * 23 22 21 25 24 N 1.36073 * 107.09822 * 179.97438 * 8 7 6 26 25 C 1.29934 * 108.47881 * 0.02562 * 25 8 7 27 26 O 1.34054 * 109.24779 * 359.97438 * 26 25 8 28 27 H 1.08995 * 109.47698 * 239.99732 * 4 2 1 29 28 H 1.09009 * 109.47087 * 119.99639 * 4 2 1 30 29 H 1.09008 * 109.46607 * 59.99683 * 6 5 4 31 30 H 1.08997 * 109.46983 * 300.00340 * 6 5 4 32 31 H 0.97002 * 120.00065 * 355.45876 * 11 9 8 33 32 H 1.07997 * 120.21803 * 359.97438 * 13 12 11 34 33 H 1.07991 * 120.00449 * 0.30749 * 15 14 13 35 34 H 1.07998 * 119.57634 * 180.02562 * 16 15 14 36 35 H 0.96707 * 113.99426 * 179.97438 * 19 18 17 37 36 H 0.96693 * 113.99810 * 179.97438 * 20 18 17 38 37 H 1.07999 * 120.25043 * 179.97438 * 21 17 16 39 38 H 1.07998 * 120.05174 * 0.03663 * 23 22 21 40 39 H 1.08002 * 119.55093 * 179.97438 * 24 23 22 41 40 H 1.08002 * 125.37511 * 180.02562 * 26 25 8 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 1.0560 0.0000 4 6 1.9727 -1.3050 0.0006 5 8 1.0442 -2.3913 0.0005 6 6 1.6586 -3.6813 0.0004 7 6 0.5920 -4.7459 0.0009 8 6 0.0182 -5.3183 -1.0926 9 6 0.3226 -5.0131 -2.5020 10 8 1.1610 -4.1758 -2.7755 11 7 -0.3284 -5.6620 -3.4878 12 6 -0.1097 -5.3072 -4.8200 13 6 -1.1508 -5.3681 -5.7217 14 6 -0.9303 -5.0058 -7.0589 15 6 -1.9733 -5.0523 -8.0033 16 6 -1.7366 -4.7027 -9.2932 17 6 -0.4578 -4.2927 -9.7052 18 8 1.0769 -3.4788 -11.6270 19 8 -1.2825 -3.9506 -12.1370 20 6 0.5889 -4.2365 -8.8008 21 6 0.3657 -4.5934 -7.4637 22 6 1.4074 -4.5483 -6.5181 23 6 1.1666 -4.8996 -5.2280 24 7 -0.8895 -6.2251 -0.6395 25 6 -0.8740 -6.2096 0.6596 26 8 0.0269 -5.3103 1.0801 27 1 2.5994 -1.3625 0.8905 28 1 2.5994 -1.3632 -0.8895 29 1 2.2788 -3.7884 0.8905 30 1 2.2788 -3.7883 -0.8895 31 1 -0.9488 -6.3756 -3.2715 32 1 -2.1305 -5.6888 -5.3999 33 1 -2.9617 -5.3655 -7.7013 34 1 -2.5417 -4.7404 -10.0120 35 1 1.1297 -3.2548 -12.5662 36 1 -1.0359 -3.6870 -13.0341 37 1 1.5702 -3.9209 -9.1232 38 1 2.3966 -4.2349 -6.8176 39 1 1.9701 -4.8633 -4.5072 40 1 -1.4892 -6.8247 1.2997 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300009850688.mol2 41 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 21:48:28 Heat of formation + Delta-G solvation = -8.979061 kcal Electronic energy + Delta-G solvation = -32126.250678 eV Core-core repulsion = 27109.445654 eV Total energy + Delta-G solvation = -5016.805025 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.112 amu Computer time = 5.08 seconds Orbital eigenvalues (eV) -43.67738 -41.44658 -40.09518 -37.76252 -37.22653 -36.25094 -35.22473 -34.73885 -33.26732 -32.23728 -32.09127 -31.61394 -31.52931 -30.63846 -29.33370 -27.40031 -25.65063 -24.50817 -24.21300 -23.12728 -22.81979 -21.91515 -20.92514 -18.86992 -18.46402 -18.14256 -17.45493 -17.15768 -16.90320 -16.44830 -15.97936 -15.67061 -15.59326 -15.38488 -15.20047 -15.17102 -14.65980 -14.51260 -14.41058 -14.32178 -14.16398 -13.96818 -13.77041 -13.30456 -13.21089 -12.98224 -12.84476 -12.78097 -12.42514 -11.74084 -11.64340 -11.44432 -11.30350 -11.03860 -10.96815 -10.54465 -10.40425 -10.22348 -10.16084 -9.32112 -9.10512 -9.03866 -9.01497 -8.44833 -7.69147 -7.55940 -7.13921 -5.39294 -2.12323 -0.42535 0.03107 0.77360 1.18476 1.69356 2.05494 2.23714 2.56852 2.93379 3.29641 3.64749 3.66624 3.78385 3.96261 4.04370 4.17103 4.30087 4.33994 4.55081 4.66306 4.75873 4.86634 4.95925 5.00435 5.02333 5.16839 5.24139 5.37563 5.38537 5.45183 5.52696 5.57540 5.66006 5.72271 5.75564 5.81982 5.88309 6.14085 6.30735 6.62593 6.67215 6.79968 7.20715 7.39125 7.57105 7.66566 7.73959 10.45915 10.89344 Molecular weight = 358.11amu Principal moments of inertia in cm(-1) A = 0.010390 B = 0.002439 C = 0.002111 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2694.338598 B =11479.181730 C =13261.816753 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 0.500 3.500 3 O -0.693 6.693 4 C 0.000 4.000 5 O -0.346 6.346 6 C 0.123 3.877 7 C 0.078 3.922 8 C -0.074 4.074 9 C 0.612 3.388 10 O -0.492 6.492 11 N -0.662 5.662 12 C 0.189 3.811 13 C -0.140 4.140 14 C -0.030 4.030 15 C -0.056 4.056 16 C -0.112 4.112 17 C 0.318 3.682 18 O -0.680 6.680 19 O -0.681 6.681 20 C -0.079 4.079 21 C -0.037 4.037 22 C -0.072 4.072 23 C -0.099 4.099 24 N -0.470 5.470 25 C 0.185 3.815 26 O -0.187 6.187 27 H 0.048 0.952 28 H 0.052 0.948 29 H 0.066 0.934 30 H 0.098 0.902 31 H 0.423 0.577 32 H 0.146 0.854 33 H 0.170 0.830 34 H 0.172 0.828 35 H 0.332 0.668 36 H 0.331 0.669 37 H 0.177 0.823 38 H 0.148 0.852 39 H 0.156 0.844 40 H 0.258 0.742 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.384 -25.042 -8.033 26.516 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 -0.588 6.588 2 C 0.334 3.666 3 O -0.610 6.610 4 C -0.078 4.078 5 O -0.265 6.265 6 C 0.046 3.954 7 C 0.021 3.979 8 C -0.193 4.193 9 C 0.400 3.600 10 O -0.364 6.364 11 N -0.307 5.307 12 C 0.094 3.906 13 C -0.161 4.161 14 C -0.031 4.031 15 C -0.074 4.074 16 C -0.130 4.130 17 C 0.309 3.691 18 O -0.509 6.509 19 O -0.510 6.510 20 C -0.096 4.096 21 C -0.038 4.038 22 C -0.091 4.091 23 C -0.118 4.118 24 N -0.199 5.199 25 C -0.044 4.044 26 O -0.072 6.072 27 H 0.066 0.934 28 H 0.070 0.930 29 H 0.084 0.916 30 H 0.116 0.884 31 H 0.261 0.739 32 H 0.164 0.836 33 H 0.188 0.812 34 H 0.189 0.811 35 H 0.166 0.834 36 H 0.165 0.835 37 H 0.194 0.806 38 H 0.166 0.834 39 H 0.173 0.827 40 H 0.274 0.726 Dipole moment (debyes) X Y Z Total from point charges -3.808 -24.798 -7.040 26.058 hybrid contribution 0.757 0.170 -1.560 1.742 sum -3.052 -24.628 -8.600 26.265 Atomic orbital electron populations 1.90645 1.17640 1.90040 1.60504 1.17956 0.86655 0.85062 0.76922 1.90693 1.74227 1.32343 1.63768 1.24135 0.94181 0.90302 0.99200 1.88191 1.32428 1.10650 1.95275 1.20971 0.88906 0.82687 1.02885 1.23587 0.96005 0.95152 0.83156 1.21003 1.01533 1.02264 0.94508 1.16734 0.80554 0.79993 0.82748 1.90877 1.31568 1.31384 1.82605 1.43250 1.46102 1.38035 1.03342 1.17839 0.93342 0.95918 0.83549 1.20862 0.98626 1.05223 0.91399 1.18023 0.92498 0.98364 0.94210 1.20978 1.00035 0.98707 0.87639 1.21061 0.95710 1.00241 0.95949 1.28295 0.92632 1.02898 0.45314 1.93497 1.38447 1.92772 1.26167 1.93500 1.37671 1.92401 1.27444 1.21742 1.01662 0.98528 0.87665 1.17637 0.94544 1.02596 0.88985 1.20948 0.98587 0.97996 0.91566 1.21241 0.96463 0.97755 0.96326 1.70668 1.18950 1.19796 1.10514 1.28007 0.92508 0.92847 0.91002 1.84443 1.43265 1.43411 1.36094 0.93368 0.92985 0.91627 0.88427 0.73854 0.83606 0.81246 0.81108 0.83368 0.83469 0.80558 0.83449 0.82671 0.72636 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -25.18 17.40 -26.63 -0.46 -25.64 16 2 C 0.50 17.06 8.13 36.00 0.29 17.35 16 3 O -0.69 -25.34 18.00 -20.23 -0.36 -25.70 16 4 C 0.00 0.01 6.50 36.00 0.23 0.24 16 5 O -0.35 -8.44 9.86 -55.08 -0.54 -8.98 16 6 C 0.12 2.12 5.93 36.00 0.21 2.33 16 7 C 0.08 1.20 7.07 -35.07 -0.25 0.96 16 8 C -0.07 -1.03 6.99 -83.03 -0.58 -1.61 16 9 C 0.61 8.37 7.65 -12.53 -0.10 8.27 16 10 O -0.49 -8.08 12.20 5.27 0.06 -8.01 16 11 N -0.66 -6.46 5.30 -10.87 -0.06 -6.51 16 12 C 0.19 1.74 6.28 -83.78 -0.53 1.21 16 13 C -0.14 -0.96 9.69 -38.95 -0.38 -1.34 16 14 C -0.03 -0.21 5.74 -106.77 -0.61 -0.82 16 15 C -0.06 -0.29 9.73 -39.52 -0.38 -0.67 16 16 C -0.11 -0.82 9.65 -39.64 -0.38 -1.21 16 17 C 0.32 3.34 9.78 -38.67 -0.38 2.96 16 18 O -0.68 -11.43 17.19 -57.73 -0.99 -12.42 16 19 O -0.68 -11.23 17.20 -57.73 -0.99 -12.23 16 20 C -0.08 -0.69 9.49 -38.78 -0.37 -1.06 16 21 C -0.04 -0.29 5.74 -106.81 -0.61 -0.91 16 22 C -0.07 -0.58 9.74 -39.48 -0.38 -0.97 16 23 C -0.10 -0.95 8.58 -39.75 -0.34 -1.29 16 24 N -0.47 -5.29 11.06 -11.48 -0.13 -5.42 16 25 C 0.19 1.71 13.19 51.96 0.69 2.39 16 26 O -0.19 -2.42 10.73 6.49 0.07 -2.35 16 27 H 0.05 1.12 8.14 -51.93 -0.42 0.69 16 28 H 0.05 1.24 8.14 -51.92 -0.42 0.82 16 29 H 0.07 0.96 8.14 -51.92 -0.42 0.53 16 30 H 0.10 1.58 6.48 -51.93 -0.34 1.24 16 31 H 0.42 3.08 8.55 -40.82 -0.35 2.73 16 32 H 0.15 0.61 8.06 -52.49 -0.42 0.19 16 33 H 0.17 0.29 8.06 -52.49 -0.42 -0.13 16 34 H 0.17 1.18 7.73 -52.49 -0.41 0.77 16 35 H 0.33 4.64 8.90 45.56 0.41 5.05 16 36 H 0.33 4.55 8.90 45.56 0.41 4.96 16 37 H 0.18 1.49 7.73 -52.49 -0.41 1.08 16 38 H 0.15 0.87 8.06 -52.49 -0.42 0.45 16 39 H 0.16 1.64 6.18 -52.49 -0.32 1.31 16 40 H 0.26 0.82 8.06 -52.49 -0.42 0.39 16 LS Contribution 369.96 15.07 5.58 5.58 Total: -1.00 -50.08 369.96 -5.67 -55.75 By element: Atomic # 1 Polarization: 24.06 SS G_CDS: -3.97 Total: 20.09 kcal Atomic # 6 Polarization: 29.72 SS G_CDS: -3.87 Total: 25.85 kcal Atomic # 7 Polarization: -11.75 SS G_CDS: -0.18 Total: -11.93 kcal Atomic # 8 Polarization: -92.12 SS G_CDS: -3.22 Total: -95.34 kcal Total LS contribution 5.58 Total: 5.58 kcal Total: -50.08 -5.67 -55.75 kcal The number of atoms in the molecule is 40 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. REAL300009850688.mol2 41 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 46.773 kcal (2) G-P(sol) polarization free energy of solvation -50.082 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -3.309 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.670 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.752 kcal (6) G-S(sol) free energy of system = (1) + (5) -8.979 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.08 seconds