Wall clock time and date at job start Mon Jan 13 2020 20:12:57 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 1.21282 * 1 3 3 C 1.50695 * 120.00558 * 2 1 4 4 C 1.53008 * 109.47043 * 0.02562 * 3 2 1 5 5 C 1.50703 * 109.47061 * 179.97438 * 4 3 2 6 6 C 1.38058 * 120.14234 * 264.97325 * 5 4 3 7 7 C 1.38390 * 120.05728 * 180.02562 * 6 5 4 8 8 C 1.38368 * 120.38210 * 359.97438 * 7 6 5 9 9 C 1.37977 * 120.07398 * 359.97438 * 8 7 6 10 10 C 1.39084 * 120.14257 * 85.00157 * 5 4 3 11 Xx 1.57028 * 132.97303 * 359.93134 * 10 5 4 12 11 O 1.42002 * 126.48160 * 0.07299 * 11 10 5 13 12 O 1.42109 * 107.04204 * 180.02562 * 11 10 5 14 13 C 1.42665 * 108.78355 * 359.97438 * 13 11 10 15 14 N 1.34780 * 119.99501 * 180.02562 * 2 1 3 16 15 C 1.47429 * 125.64737 * 180.02562 * 15 2 1 17 16 C 1.54902 * 104.83225 * 204.09423 * 16 15 2 18 17 C 1.55167 * 101.58222 * 322.98874 * 17 16 15 19 18 C 1.47019 * 125.64781 * 359.71633 * 15 2 1 20 19 H 1.08997 * 109.88789 * 59.56122 * 19 15 2 21 20 C 1.50700 * 109.88242 * 298.39074 * 19 15 2 22 21 N 1.32103 * 126.53648 * 314.68882 * 21 19 15 23 22 N 1.28940 * 107.64360 * 179.86904 * 22 21 19 24 23 N 1.28786 * 108.88974 * 0.39863 * 23 22 21 25 24 N 1.28940 * 108.89397 * 359.74926 * 24 23 22 26 25 H 1.08993 * 109.47552 * 240.00287 * 3 2 1 27 26 H 1.09000 * 109.47057 * 120.00168 * 3 2 1 28 27 H 1.09002 * 109.46951 * 59.99421 * 4 3 2 29 28 H 1.09000 * 109.46850 * 299.99706 * 4 3 2 30 29 H 1.08006 * 119.97431 * 0.03113 * 6 5 4 31 30 H 1.08000 * 119.81319 * 179.97438 * 7 6 5 32 31 H 1.07994 * 119.96741 * 180.02562 * 8 7 6 33 32 H 0.96700 * 114.00279 * 179.97438 * 12 11 10 34 33 H 1.09003 * 109.49759 * 119.98793 * 14 13 11 35 34 H 1.08996 * 109.50031 * 240.01652 * 14 13 11 36 35 H 1.09001 * 110.36201 * 322.93053 * 16 15 2 37 36 H 1.08996 * 110.36296 * 85.25118 * 16 15 2 38 37 H 1.08998 * 111.01100 * 81.06283 * 17 16 15 39 38 H 1.09001 * 111.00580 * 204.91626 * 17 16 15 40 39 H 1.08999 * 110.71787 * 153.86828 * 18 17 16 41 40 H 1.09003 * 110.71857 * 277.14379 * 18 17 16 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 1.9664 1.3050 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7259 3.7731 0.0013 6 6 1.9820 4.4252 1.1909 7 6 2.6738 5.6238 1.1894 8 6 3.1134 6.1765 -0.0004 9 6 2.8642 5.5333 -1.1954 10 6 2.1658 4.3261 -1.1966 11 8 1.4194 2.6867 -3.1687 12 8 2.7016 4.8528 -3.4833 13 6 3.2024 5.8739 -2.6219 14 7 1.8866 -1.1673 -0.0005 15 6 3.3537 -1.3125 -0.0001 16 6 3.6140 -2.7114 -0.6122 17 6 2.4336 -3.5317 -0.0277 18 6 1.2803 -2.5066 0.0048 19 1 0.6505 -2.6320 -0.8760 20 6 0.4604 -2.6931 1.2554 21 7 0.8193 -2.3737 2.4860 22 7 -0.1550 -2.6860 3.2707 23 7 -1.1069 -3.1977 2.5703 24 7 -0.7519 -3.2123 1.3308 25 1 2.5930 1.3628 -0.8899 26 1 2.5931 1.3626 0.8900 27 1 0.3459 2.4101 0.8908 28 1 0.3453 2.4105 -0.8891 29 1 1.6423 3.9995 2.1236 30 1 2.8716 6.1307 2.1223 31 1 3.6530 7.1120 0.0062 32 1 1.4554 2.5806 -4.1291 33 1 4.2847 5.9434 -2.7309 34 1 2.7486 6.8287 -2.8873 35 1 3.8117 -0.5380 -0.6153 36 1 3.7391 -1.2664 1.0185 37 1 3.5647 -2.6771 -1.7005 38 1 4.5712 -3.1121 -0.2785 39 1 2.1883 -4.3714 -0.6779 40 1 2.6658 -3.8775 0.9796 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019907051.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 20:12:57 Heat of formation + Delta-G solvation = 160.352637 kcal Electronic energy + Delta-G solvation = -28056.628820 eV Core-core repulsion = 23915.457028 eV Total energy + Delta-G solvation = -4141.171792 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 2.27 seconds Orbital eigenvalues (eV) -40.95708 -40.40684 -39.42601 -37.09033 -35.53010 -34.08136 -32.26809 -31.58561 -31.05540 -30.65453 -30.37844 -29.82393 -27.33462 -25.92125 -25.24054 -23.07341 -22.10105 -21.17093 -21.08643 -20.42722 -19.84608 -18.21794 -17.03203 -16.52238 -16.41893 -16.06600 -15.26379 -15.06707 -15.04323 -14.68833 -14.58750 -14.04081 -13.84476 -13.67981 -13.57939 -13.31823 -13.18025 -13.00641 -12.71690 -12.50003 -12.15233 -11.99798 -11.77210 -11.61496 -11.12887 -11.03370 -10.98094 -10.70733 -10.50477 -10.00345 -9.93267 -9.82075 -9.33923 -9.19607 -8.94134 -8.84867 -8.19956 -8.14751 -8.13087 -7.47095 -5.72005 -2.10063 0.24447 0.32728 2.69249 3.14684 3.36595 3.70465 3.79440 4.08614 4.24429 4.34556 4.46425 4.64742 4.71605 4.83044 4.90953 4.99927 5.02057 5.06176 5.17321 5.24278 5.27671 5.33910 5.39052 5.47185 5.48741 5.55465 5.58454 5.72306 5.77346 5.79061 5.93862 6.02314 6.05604 6.07972 6.20014 6.27067 6.34107 6.57876 6.82907 7.18874 7.60361 8.08042 8.17633 8.23252 8.71940 8.77696 11.52652 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.017204 B = 0.003698 C = 0.003411 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1627.177727 B = 7569.108760 C = 8207.853746 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.527 6.527 2 C 0.532 3.468 3 C -0.126 4.126 4 C -0.071 4.071 5 C -0.073 4.073 6 C -0.083 4.083 7 C -0.096 4.096 8 C -0.106 4.106 9 C -0.079 4.079 10 C 0.261 3.739 11 O -0.533 6.533 12 O -0.474 6.474 13 C 0.094 3.906 14 N -0.602 5.602 15 C 0.102 3.898 16 C -0.131 4.131 17 C -0.118 4.118 18 C 0.252 3.748 19 H 0.079 0.921 20 C 0.058 3.942 21 N -0.381 5.381 22 N -0.203 5.203 23 N -0.199 5.199 24 N -0.381 5.381 25 H 0.095 0.905 26 H 0.093 0.907 27 H 0.096 0.904 28 H 0.100 0.900 29 H 0.165 0.835 30 H 0.153 0.847 31 H 0.160 0.840 32 H 0.354 0.646 33 H 0.066 0.934 34 H 0.066 0.934 35 H 0.071 0.929 36 H 0.071 0.929 37 H 0.074 0.926 38 H 0.081 0.919 39 H 0.079 0.921 40 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.131 18.658 -5.499 24.644 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 -0.402 6.402 2 C 0.320 3.680 3 C -0.166 4.166 4 C -0.108 4.108 5 C -0.073 4.073 6 C -0.101 4.101 7 C -0.114 4.114 8 C -0.124 4.124 9 C -0.080 4.080 10 C 0.247 3.753 11 O -0.366 6.366 12 O -0.414 6.414 13 C 0.012 3.988 14 N -0.337 5.337 15 C -0.021 4.021 16 C -0.169 4.169 17 C -0.157 4.157 18 C 0.146 3.854 19 H 0.097 0.903 20 C -0.225 4.225 21 N -0.246 5.246 22 N -0.194 5.194 23 N -0.191 5.191 24 N -0.246 5.246 25 H 0.113 0.887 26 H 0.112 0.888 27 H 0.114 0.886 28 H 0.119 0.881 29 H 0.183 0.817 30 H 0.170 0.830 31 H 0.177 0.823 32 H 0.190 0.810 33 H 0.084 0.916 34 H 0.083 0.917 35 H 0.089 0.911 36 H 0.089 0.911 37 H 0.093 0.907 38 H 0.100 0.900 39 H 0.098 0.902 40 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 13.716 18.536 -4.071 23.416 hybrid contribution 0.445 -0.155 -1.694 1.759 sum 14.161 18.382 -5.766 23.910 Atomic orbital electron populations 1.90756 1.13716 1.86778 1.48942 1.19897 0.87678 0.83987 0.76457 1.21572 0.98809 0.91864 1.04387 1.20496 0.96885 0.86820 1.06598 1.20729 0.99340 1.00037 0.87227 1.21316 0.98995 0.94884 0.94885 1.21512 0.95773 0.95034 0.99050 1.21053 1.01235 1.01014 0.89103 1.23341 0.96392 0.89776 0.98448 1.30620 1.01304 0.85396 0.58012 1.93521 1.79036 1.38306 1.25732 1.94969 1.78251 1.38210 1.29993 1.20533 0.98653 0.94887 0.84717 1.48353 1.06721 1.05431 1.73172 1.22277 0.81234 0.97693 1.00935 1.22756 0.98904 0.94745 1.00458 1.22648 0.93589 0.97128 1.02350 1.19167 0.92172 0.80907 0.93199 0.90302 1.25096 0.94464 1.08417 0.94561 1.74495 1.25727 1.24064 1.00312 1.77886 0.97429 1.17201 1.26899 1.77910 1.24008 1.20386 0.96781 1.74589 1.12329 1.22735 1.14905 0.88687 0.88845 0.88581 0.88115 0.81739 0.82967 0.82263 0.80962 0.91642 0.91657 0.91061 0.91108 0.90735 0.90002 0.90219 0.90156 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.53 -13.58 15.82 5.56 0.09 -13.49 16 2 C 0.53 11.00 7.63 -10.99 -0.08 10.91 16 3 C -0.13 -1.86 4.69 -27.88 -0.13 -1.99 16 4 C -0.07 -0.98 4.62 -27.88 -0.13 -1.11 16 5 C -0.07 -0.76 5.16 -104.37 -0.54 -1.30 16 6 C -0.08 -0.58 9.68 -39.59 -0.38 -0.96 16 7 C -0.10 -0.45 10.04 -39.48 -0.40 -0.85 16 8 C -0.11 -0.56 10.04 -39.63 -0.40 -0.96 16 9 C -0.08 -0.71 6.31 -104.35 -0.66 -1.37 16 10 C 0.26 3.11 9.97 -38.81 -0.39 2.72 16 11 O -0.53 -9.21 17.75 -56.57 -1.00 -10.21 16 12 O -0.47 -7.78 15.05 -56.57 -0.85 -8.64 16 13 C 0.09 1.01 7.74 35.91 0.28 1.29 16 14 N -0.60 -11.89 3.06 -164.32 -0.50 -12.39 16 15 C 0.10 1.47 6.69 -2.53 -0.02 1.45 16 16 C -0.13 -1.69 7.09 -24.58 -0.17 -1.86 16 17 C -0.12 -2.06 6.48 -24.88 -0.16 -2.22 16 18 C 0.25 5.66 3.40 -68.10 -0.23 5.43 16 19 H 0.08 1.83 8.14 -51.93 -0.42 1.41 16 20 C 0.06 1.66 6.31 -156.73 -0.99 0.67 16 21 N -0.38 -11.64 12.43 32.44 0.40 -11.24 16 22 N -0.20 -6.66 13.47 60.35 0.81 -5.85 16 23 N -0.20 -6.67 13.47 60.35 0.81 -5.86 16 24 N -0.38 -12.26 12.43 32.44 0.40 -11.86 16 25 H 0.09 1.30 7.85 -51.93 -0.41 0.90 16 26 H 0.09 1.17 8.14 -51.93 -0.42 0.74 16 27 H 0.10 1.36 8.01 -51.93 -0.42 0.95 16 28 H 0.10 1.68 7.30 -51.93 -0.38 1.30 16 29 H 0.17 0.90 8.06 -52.48 -0.42 0.47 16 30 H 0.15 0.25 8.06 -52.49 -0.42 -0.17 16 31 H 0.16 0.33 8.06 -52.49 -0.42 -0.09 16 32 H 0.35 5.05 9.30 45.56 0.42 5.47 16 33 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 34 H 0.07 0.60 8.14 -51.93 -0.42 0.18 16 35 H 0.07 0.82 7.48 -51.93 -0.39 0.43 16 36 H 0.07 1.03 8.14 -51.93 -0.42 0.60 16 37 H 0.07 0.86 8.14 -51.93 -0.42 0.44 16 38 H 0.08 0.85 8.14 -51.93 -0.42 0.43 16 39 H 0.08 1.24 8.14 -51.93 -0.42 0.82 16 40 H 0.08 1.55 7.84 -51.93 -0.41 1.15 16 LS Contribution 346.39 15.07 5.22 5.22 Total: -1.00 -44.01 346.39 -5.24 -49.26 By element: Atomic # 1 Polarization: 21.42 SS G_CDS: -6.23 Total: 15.20 kcal Atomic # 6 Polarization: 14.26 SS G_CDS: -4.40 Total: 9.86 kcal Atomic # 7 Polarization: -49.12 SS G_CDS: 1.93 Total: -47.19 kcal Atomic # 8 Polarization: -30.58 SS G_CDS: -1.77 Total: -32.34 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -44.01 -5.24 -49.26 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. REAL300019907051.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 209.608 kcal (2) G-P(sol) polarization free energy of solvation -44.014 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.594 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.242 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.256 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.353 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.27 seconds