Wall clock time and date at job start Tue Jan 14 2020 12:26:15 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 1.21279 * 1 3 3 C 1.50700 * 120.00113 * 2 1 4 4 C 1.52992 * 109.47257 * 0.02562 * 3 2 1 5 5 C 1.50700 * 109.47257 * 179.97438 * 4 3 2 6 6 C 1.38074 * 120.14322 * 265.00021 * 5 4 3 7 7 C 1.38389 * 120.05263 * 179.97438 * 6 5 4 8 8 C 1.38359 * 120.38533 * 359.97438 * 7 6 5 9 9 C 1.37976 * 120.07700 * 359.97438 * 8 7 6 10 10 C 1.39084 * 120.14647 * 84.72309 * 5 4 3 11 Xx 1.57030 * 132.97032 * 0.58897 * 10 5 4 12 11 O 1.42002 * 126.48006 * 359.41261 * 11 10 5 13 12 O 1.42100 * 107.04514 * 179.59679 * 11 10 5 14 13 C 1.42673 * 108.78441 * 359.81487 * 13 11 10 15 14 N 1.34784 * 119.99925 * 180.02562 * 2 1 3 16 15 C 1.46494 * 119.99635 * 359.97438 * 15 2 1 17 16 C 1.53002 * 109.47001 * 180.02562 * 16 15 2 18 17 C 1.50701 * 109.47324 * 180.02562 * 17 16 15 19 18 N 1.31697 * 126.18132 * 359.70579 * 18 17 16 20 19 C 1.34339 * 105.81952 * 179.86089 * 19 18 17 21 20 O 1.21903 * 126.56867 * 180.12716 * 20 19 18 22 21 O 1.34149 * 106.86525 * 0.40461 * 20 19 18 23 22 N 1.21331 * 109.54583 * 359.74439 * 22 20 19 24 23 H 1.09004 * 109.46932 * 120.00455 * 3 2 1 25 24 H 1.08997 * 109.47392 * 239.99793 * 3 2 1 26 25 H 1.09004 * 109.47330 * 299.99977 * 4 3 2 27 26 H 1.09005 * 109.47124 * 59.99773 * 4 3 2 28 27 H 1.07995 * 119.97000 * 359.97438 * 6 5 4 29 28 H 1.08004 * 119.80456 * 180.02562 * 7 6 5 30 29 H 1.08003 * 119.96478 * 179.97438 * 8 7 6 31 30 H 0.96697 * 114.00452 * 180.19848 * 12 11 10 32 31 H 1.09000 * 109.50014 * 240.01188 * 14 13 11 33 32 H 1.08993 * 109.46395 * 119.96580 * 14 13 11 34 33 H 0.96995 * 120.00015 * 179.72463 * 15 2 1 35 34 H 1.09005 * 109.47306 * 299.99972 * 16 15 2 36 35 H 1.09002 * 109.47518 * 60.00210 * 16 15 2 37 36 H 1.09005 * 109.46767 * 299.99934 * 17 16 15 38 37 H 1.08996 * 109.47766 * 59.99412 * 17 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7257 3.7731 0.0013 6 6 1.9823 4.4250 1.1911 7 6 2.6749 5.6231 1.1895 8 6 3.1150 6.1755 -0.0002 9 6 2.8653 5.5326 -1.1952 10 6 2.1707 4.3233 -1.1961 11 8 1.4189 2.6871 -3.1687 12 8 2.7021 4.8526 -3.4832 13 6 3.2045 5.8727 -2.6216 14 7 1.8867 -1.1673 -0.0005 15 6 1.1541 -2.4359 -0.0005 16 6 2.1483 -3.5989 -0.0005 17 6 1.3948 -4.9040 -0.0012 18 7 0.0855 -5.0458 0.0038 19 6 -0.1395 -6.3702 -0.0022 20 8 -1.2263 -6.9222 -0.0025 21 8 1.0610 -6.9689 -0.0015 22 7 1.9345 -6.1268 -0.0009 23 1 2.5930 1.3628 0.8900 24 1 2.5930 1.3628 -0.8899 25 1 0.3451 2.4105 -0.8891 26 1 0.3458 2.4101 0.8909 27 1 1.6423 3.9995 2.1236 28 1 2.8738 6.1294 2.1226 29 1 3.6545 7.1111 0.0064 30 1 1.4544 2.5813 -4.1292 31 1 2.7517 6.8282 -2.8863 32 1 4.2868 5.9403 -2.7313 33 1 2.8566 -1.1673 -0.0046 34 1 0.5278 -2.4938 0.8897 35 1 0.5271 -2.4935 -0.8903 36 1 2.7750 -3.5411 -0.8906 37 1 2.7751 -3.5412 0.8893 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300025567068.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 12:26:15 Heat of formation + Delta-G solvation = 77.151671 kcal Electronic energy + Delta-G solvation = -25258.110579 eV Core-core repulsion = 21046.119739 eV Total energy + Delta-G solvation = -4211.990840 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.124 amu Computer time = 8.48 seconds Orbital eigenvalues (eV) -43.21927 -40.33407 -39.46928 -36.18415 -35.88051 -35.32285 -34.03465 -33.87229 -31.75088 -31.04547 -30.76365 -29.84403 -28.47801 -25.75854 -25.36657 -23.38067 -22.05567 -21.51854 -20.97852 -20.65997 -19.89863 -17.25331 -16.58801 -16.56393 -16.40739 -15.95528 -15.61805 -15.57759 -14.97844 -14.91305 -14.53145 -14.36462 -14.21390 -13.95343 -13.67601 -13.47771 -13.13474 -13.07458 -12.98437 -12.72046 -12.20468 -11.85722 -11.68652 -11.62610 -11.58388 -11.51369 -11.21497 -10.20045 -9.89001 -9.79264 -9.76221 -9.57912 -9.22843 -9.00111 -8.92631 -8.88782 -8.70853 -6.42455 -5.72951 -1.86074 0.36602 0.41162 2.76941 2.77936 3.05443 3.23143 3.83153 3.93682 4.13412 4.34599 4.35793 4.41176 4.62366 4.79118 4.87674 4.93356 4.98164 4.99897 5.09144 5.18512 5.32673 5.41090 5.44723 5.45994 5.46873 5.56533 5.65881 5.70309 5.82478 5.86322 6.02712 6.23684 6.27046 6.46161 6.58923 6.65661 7.14757 7.58595 7.59624 7.72352 8.34980 9.16640 9.93757 Molecular weight = 305.12amu Principal moments of inertia in cm(-1) A = 0.026842 B = 0.002412 C = 0.002336 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1042.898207 B =11606.405692 C =11982.749774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.535 6.535 2 C 0.514 3.486 3 C -0.134 4.134 4 C -0.067 4.067 5 C -0.081 4.081 6 C -0.090 4.090 7 C -0.103 4.103 8 C -0.110 4.110 9 C -0.084 4.084 10 C 0.256 3.744 11 O -0.601 6.601 12 O -0.502 6.502 13 C 0.098 3.902 14 N -0.732 5.732 15 C 0.132 3.868 16 C -0.026 4.026 17 C 0.183 3.817 18 N -0.593 5.593 19 C 0.472 3.528 20 O -0.548 6.548 21 O -0.045 6.045 22 N -0.434 5.434 23 H 0.094 0.906 24 H 0.100 0.900 25 H 0.101 0.899 26 H 0.092 0.908 27 H 0.159 0.841 28 H 0.148 0.852 29 H 0.155 0.845 30 H 0.342 0.658 31 H 0.058 0.942 32 H 0.057 0.943 33 H 0.398 0.602 34 H 0.078 0.922 35 H 0.078 0.922 36 H 0.086 0.914 37 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.381 23.756 6.670 27.173 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 -0.412 6.412 2 C 0.300 3.700 3 C -0.174 4.174 4 C -0.105 4.105 5 C -0.082 4.082 6 C -0.108 4.108 7 C -0.121 4.121 8 C -0.128 4.128 9 C -0.085 4.085 10 C 0.239 3.761 11 O -0.424 6.424 12 O -0.438 6.438 13 C 0.017 3.983 14 N -0.384 5.384 15 C 0.008 3.992 16 C -0.065 4.065 17 C -0.091 4.091 18 N -0.372 5.372 19 C 0.220 3.780 20 O -0.441 6.441 21 O -0.099 6.099 22 N -0.190 5.190 23 H 0.112 0.888 24 H 0.118 0.882 25 H 0.119 0.881 26 H 0.110 0.890 27 H 0.177 0.823 28 H 0.165 0.835 29 H 0.172 0.828 30 H 0.177 0.823 31 H 0.075 0.925 32 H 0.075 0.925 33 H 0.232 0.768 34 H 0.096 0.904 35 H 0.096 0.904 36 H 0.104 0.896 37 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 10.293 23.829 7.004 26.885 hybrid contribution 0.328 -0.448 -1.071 1.207 sum 10.621 23.381 5.932 26.357 Atomic orbital electron populations 1.90741 1.13942 1.87602 1.48866 1.20428 0.88226 0.85216 0.76099 1.21625 0.99109 0.91840 1.04834 1.20416 0.96731 0.87048 1.06298 1.20603 0.99907 1.00011 0.87654 1.21177 0.99564 0.95144 0.94891 1.21420 0.96508 0.95296 0.98853 1.21051 1.01171 1.01001 0.89542 1.23591 0.96231 0.89985 0.98653 1.30718 0.99550 0.85469 0.60327 1.93500 1.80673 1.43786 1.24466 1.95008 1.78713 1.38567 1.31483 1.20391 0.98075 0.95046 0.84822 1.46045 1.10255 1.06206 1.75904 1.21175 0.93850 0.79870 1.04293 1.19751 0.96186 0.87332 1.03258 1.24883 0.90196 0.94790 0.99272 1.72707 1.13049 1.14459 1.36979 1.23312 0.85695 0.84953 0.84059 1.90873 1.21963 1.71984 1.59283 1.85383 1.16808 1.34378 1.73319 1.75833 1.13610 0.98038 1.31534 0.88767 0.88155 0.88062 0.88963 0.82329 0.83460 0.82760 0.82288 0.92494 0.92532 0.76847 0.90372 0.90413 0.89586 0.89614 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 151. 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 -0.54 -10.27 15.98 5.56 0.09 -10.18 16 2 C 0.51 7.51 7.83 -10.98 -0.09 7.42 16 3 C -0.13 -1.44 5.68 -27.89 -0.16 -1.60 16 4 C -0.07 -0.76 4.62 -27.89 -0.13 -0.89 16 5 C -0.08 -0.78 5.16 -104.37 -0.54 -1.31 16 6 C -0.09 -0.52 9.68 -39.59 -0.38 -0.90 16 7 C -0.10 -0.45 10.04 -39.48 -0.40 -0.85 16 8 C -0.11 -0.63 10.04 -39.63 -0.40 -1.03 16 9 C -0.08 -0.84 6.31 -104.36 -0.66 -1.49 16 10 C 0.26 3.19 9.97 -38.81 -0.39 2.80 16 11 O -0.60 -11.61 17.75 -56.57 -1.00 -12.61 16 12 O -0.50 -9.35 15.05 -56.57 -0.85 -10.21 16 13 C 0.10 1.23 7.74 35.91 0.28 1.51 16 14 N -0.73 -9.57 5.56 -60.29 -0.33 -9.91 16 15 C 0.13 2.19 5.17 -4.04 -0.02 2.17 16 16 C -0.03 -0.42 5.96 -27.88 -0.17 -0.59 16 17 C 0.18 4.15 7.90 -155.64 -1.23 2.92 16 18 N -0.59 -15.66 10.87 -14.53 -0.16 -15.81 16 19 C 0.47 13.45 9.62 53.44 0.51 13.96 16 20 O -0.55 -16.88 18.07 -19.17 -0.35 -17.23 16 21 O -0.05 -1.20 11.35 -7.40 -0.08 -1.29 16 22 N -0.43 -10.55 12.33 32.12 0.40 -10.16 16 23 H 0.09 0.68 8.14 -51.93 -0.42 0.26 16 24 H 0.10 1.14 8.14 -51.93 -0.42 0.72 16 25 H 0.10 1.52 7.30 -51.93 -0.38 1.14 16 26 H 0.09 0.92 8.01 -51.93 -0.42 0.51 16 27 H 0.16 0.50 8.06 -52.49 -0.42 0.08 16 28 H 0.15 0.18 8.06 -52.48 -0.42 -0.24 16 29 H 0.15 0.43 8.06 -52.48 -0.42 0.01 16 30 H 0.34 5.87 9.30 45.56 0.42 6.30 16 31 H 0.06 0.63 8.14 -51.93 -0.42 0.20 16 32 H 0.06 0.62 8.14 -51.93 -0.42 0.19 16 33 H 0.40 3.72 8.47 -40.82 -0.35 3.37 16 34 H 0.08 1.45 8.14 -51.93 -0.42 1.03 16 35 H 0.08 1.51 8.14 -51.93 -0.42 1.09 16 36 H 0.09 1.21 8.14 -51.93 -0.42 0.79 16 37 H 0.09 1.16 8.14 -51.93 -0.42 0.74 16 LS Contribution 335.06 15.07 5.05 5.05 Total: -1.00 -37.65 335.06 -6.37 -44.02 By element: Atomic # 1 Polarization: 21.56 SS G_CDS: -5.37 Total: 16.19 kcal Atomic # 6 Polarization: 25.89 SS G_CDS: -3.76 Total: 22.13 kcal Atomic # 7 Polarization: -35.78 SS G_CDS: -0.10 Total: -35.88 kcal Atomic # 8 Polarization: -49.31 SS G_CDS: -2.20 Total: -51.51 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -37.65 -6.37 -44.02 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. REAL300025567068.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 121.174 kcal (2) G-P(sol) polarization free energy of solvation -37.651 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.524 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.372 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.023 kcal (6) G-S(sol) free energy of system = (1) + (5) 77.152 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.48 seconds