Wall clock time and date at job start Fri Jan 17 2020 00:16:48 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= 0 * 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 1.21923 * 119.99882 * 2 1 4 4 C 1.50701 * 120.00028 * 180.02562 * 2 1 3 5 5 N 1.46498 * 109.46782 * 359.97438 * 4 2 1 6 6 C 1.35315 * 125.86492 * 125.33367 * 5 4 2 7 7 C 1.35349 * 106.17228 * 180.11368 * 6 5 4 8 8 C 1.50703 * 126.75292 * 179.84850 * 7 6 5 9 9 C 1.53001 * 109.47309 * 124.70847 * 8 7 6 10 10 N 1.46902 * 109.47158 * 180.02562 * 9 8 7 11 11 H 1.00900 * 109.46913 * 60.00470 * 10 9 8 12 12 H 1.00901 * 109.47118 * 300.00307 * 10 9 8 13 13 C 1.46900 * 109.46933 * 180.02562 * 10 9 8 14 14 C 1.50694 * 109.47048 * 179.97438 * 13 10 9 15 15 C 1.37959 * 120.06305 * 260.00348 * 14 13 10 16 16 C 1.38392 * 120.12322 * 180.29735 * 15 14 13 17 17 C 1.38351 * 120.24299 * 359.44539 * 16 15 14 18 18 C 1.38000 * 120.12009 * 0.55025 * 17 16 15 19 19 C 1.39375 * 119.87762 * 359.72903 * 18 17 16 20 Xx 1.56999 * 120.11777 * 180.02562 * 19 18 17 21 20 O 1.42001 * 119.99335 * 179.97438 * 20 19 18 22 21 O 1.41992 * 120.00302 * 359.97438 * 20 19 18 23 22 N 1.33774 * 106.50023 * 359.58874 * 7 6 5 24 23 N 1.28640 * 108.88150 * 0.26117 * 23 7 6 25 24 H 1.08994 * 109.46828 * 239.99935 * 4 2 1 26 25 H 1.08995 * 109.47079 * 120.00160 * 4 2 1 27 26 H 1.08001 * 126.91619 * 359.96003 * 6 5 4 28 27 H 1.09006 * 109.46803 * 4.71084 * 8 7 6 29 28 H 1.08997 * 109.47247 * 244.71653 * 8 7 6 30 29 H 1.09006 * 109.46994 * 60.00354 * 9 8 7 31 30 H 1.08997 * 109.46892 * 300.00709 * 9 8 7 32 31 H 1.09006 * 109.47246 * 60.00113 * 13 10 9 33 32 H 1.08997 * 109.46865 * 300.00330 * 13 10 9 34 33 H 1.08002 * 119.93511 * 0.02562 * 15 14 13 35 34 H 1.07998 * 119.87865 * 179.69847 * 16 15 14 36 35 H 1.07997 * 119.94223 * 180.27588 * 17 16 15 37 36 H 1.08003 * 120.06313 * 179.70126 * 18 17 16 38 37 H 0.96707 * 113.99586 * 180.02562 * 21 20 19 39 38 H 0.96705 * 113.99835 * 180.02562 * 22 20 19 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.9872 -3.4331 -0.8953 7 6 -0.0429 -4.2289 -0.5245 8 6 -0.4958 -5.4941 -1.2066 9 6 -0.5107 -6.6418 -0.1949 10 7 -0.9516 -7.8752 -0.8599 11 1 -0.3161 -8.0976 -1.6115 12 1 -1.8800 -7.7431 -1.2324 13 6 -0.9664 -8.9769 0.1116 14 6 -1.4193 -10.2420 -0.5705 15 6 -2.7230 -10.6720 -0.4342 16 6 -3.1387 -11.8369 -1.0550 17 6 -2.2534 -12.5705 -1.8245 18 6 -0.9470 -12.1497 -1.9678 19 6 -0.5214 -10.9803 -1.3401 20 8 1.3940 -9.3039 -0.8594 21 8 1.8757 -11.2499 -2.2842 22 7 -0.5764 -3.6747 0.5700 23 7 0.0765 -2.6034 0.8546 24 1 2.5994 -1.3632 0.8893 25 1 2.5994 -1.3624 -0.8905 26 1 1.6477 -3.5773 -1.7375 27 1 0.1903 -5.7346 -2.0188 28 1 -1.4988 -5.3511 -1.6086 29 1 -1.1968 -6.4013 0.6173 30 1 0.4923 -6.7847 0.2071 31 1 -1.6530 -8.7364 0.9233 32 1 0.0364 -9.1197 0.5143 33 1 -3.4194 -10.1007 0.1618 34 1 -4.1590 -12.1725 -0.9416 35 1 -2.5841 -13.4765 -2.3105 36 1 -0.2554 -12.7256 -2.5648 37 1 2.3233 -9.0870 -1.0161 38 1 2.7656 -10.8734 -2.3231 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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=0 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 REAL300018471100.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:16:48 Heat of formation + Delta-G solvation = 210.614918 kcal Electronic energy + Delta-G solvation = -24404.078354 eV Core-core repulsion = 20410.163978 eV Total energy + Delta-G solvation = -3993.914376 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.143 amu Computer time = 1.59 seconds Orbital eigenvalues (eV) -43.83157 -42.97648 -41.19742 -38.22523 -36.04195 -34.68724 -34.02662 -33.60640 -33.36136 -33.29979 -33.13825 -30.56213 -28.67790 -28.17120 -25.88154 -25.11213 -24.02455 -22.91043 -22.10850 -21.40517 -19.69161 -19.23588 -18.69146 -18.25069 -17.94035 -17.42811 -17.16208 -16.82307 -16.63987 -16.15207 -16.00299 -15.84130 -15.59340 -15.44494 -14.98349 -14.91293 -14.75190 -14.49985 -14.40919 -14.25815 -13.89134 -13.61084 -13.30596 -12.48382 -12.27411 -12.00203 -11.94346 -11.88589 -11.79490 -11.51757 -10.80956 -10.77609 -9.90482 -8.74715 -8.61247 -8.29028 -7.20114 -4.07482 -1.86462 -1.53916 -0.18341 0.85794 1.08918 1.26272 1.64569 1.73483 1.80581 2.02050 2.04878 2.18016 2.31749 2.50230 2.56390 2.62649 2.77580 2.83072 3.05045 3.17917 3.22382 3.26104 3.49502 3.53158 3.64838 3.68669 3.80137 3.94884 3.97162 4.06632 4.12349 4.49632 4.70244 5.10108 5.21365 5.31625 5.55828 5.58617 5.91323 6.09877 8.02506 9.38674 9.71318 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.662 6.662 2 C 0.490 3.510 3 O -0.673 6.673 4 C 0.029 3.971 5 N -0.236 5.236 6 C -0.047 4.047 7 C -0.066 4.066 8 C -0.037 4.037 9 C 0.002 3.998 10 N -0.499 5.499 11 H 0.433 0.567 12 H 0.419 0.581 13 C 0.046 3.954 14 C -0.139 4.139 15 C -0.057 4.057 16 C -0.104 4.104 17 C -0.044 4.044 18 C -0.110 4.110 19 C 0.315 3.685 20 O -0.732 6.732 21 O -0.584 6.584 22 N -0.292 5.292 23 N -0.027 5.027 24 H 0.105 0.895 25 H 0.107 0.893 26 H 0.184 0.816 27 H 0.096 0.904 28 H 0.096 0.904 29 H 0.138 0.862 30 H 0.134 0.866 31 H 0.143 0.857 32 H 0.171 0.829 33 H 0.177 0.823 34 H 0.168 0.832 35 H 0.176 0.824 36 H 0.182 0.818 37 H 0.346 0.654 38 H 0.355 0.645 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.533 -41.768 -6.305 43.535 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 -0.575 6.575 2 C 0.321 3.679 3 O -0.588 6.588 4 C -0.095 4.095 5 N -0.028 5.028 6 C -0.200 4.200 7 C -0.206 4.206 8 C -0.077 4.077 9 C -0.120 4.120 10 N 0.008 4.992 11 H 0.269 0.731 12 H 0.249 0.751 13 C -0.075 4.075 14 C -0.140 4.140 15 C -0.076 4.076 16 C -0.121 4.121 17 C -0.061 4.061 18 C -0.127 4.127 19 C 0.303 3.697 20 O -0.564 6.564 21 O -0.414 6.414 22 N -0.159 5.159 23 N -0.008 5.008 24 H 0.123 0.877 25 H 0.126 0.874 26 H 0.201 0.799 27 H 0.115 0.885 28 H 0.114 0.886 29 H 0.156 0.844 30 H 0.152 0.848 31 H 0.161 0.839 32 H 0.188 0.812 33 H 0.194 0.806 34 H 0.186 0.814 35 H 0.193 0.807 36 H 0.199 0.801 37 H 0.184 0.816 38 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -12.642 -41.180 -4.568 43.318 hybrid contribution 3.024 -0.048 -1.721 3.480 sum -9.617 -41.228 -6.289 42.800 Atomic orbital electron populations 1.90771 1.16749 1.89243 1.60726 1.18064 0.86842 0.85119 0.77889 1.90785 1.73823 1.31602 1.62550 1.24128 0.91929 0.88804 1.04606 1.47309 1.21420 1.17225 1.16892 1.23323 1.03972 0.92094 1.00613 1.20870 0.99294 1.00319 1.00071 1.19928 1.04165 0.88160 0.95457 1.23936 1.07590 0.81060 0.99444 1.44294 1.20163 1.15661 1.19050 0.73111 0.75090 1.22571 1.11658 0.81543 0.91764 1.20176 0.91002 1.00366 1.02434 1.21607 0.90355 0.97220 0.98372 1.21930 1.02413 0.93458 0.94305 1.21725 0.87713 1.00346 0.96365 1.21965 0.96132 0.94104 1.00497 1.29024 0.49193 0.92263 0.99226 1.93059 1.29717 1.58136 1.75508 1.93418 1.30177 1.45336 1.72487 1.74999 1.22911 1.04104 1.13859 1.78487 0.97578 1.10243 1.14471 0.87735 0.87441 0.79936 0.88545 0.88584 0.84391 0.84829 0.83897 0.81226 0.80578 0.81430 0.80695 0.80135 0.81564 0.80660 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 -0.66 -16.62 16.57 -20.23 -0.34 -16.96 16 2 C 0.49 10.61 8.07 36.01 0.29 10.90 16 3 O -0.67 -17.19 18.00 -20.23 -0.36 -17.56 16 4 C 0.03 0.35 7.02 -5.19 -0.04 0.32 16 5 N -0.24 -2.36 3.20 -62.45 -0.20 -2.56 16 6 C -0.05 -0.16 11.49 -17.05 -0.20 -0.36 16 7 C -0.07 -0.03 6.50 -82.77 -0.54 -0.57 16 8 C -0.04 0.35 6.02 -27.88 -0.17 0.18 16 9 C 0.00 -0.03 5.35 -3.82 -0.02 -0.05 16 10 N -0.50 9.43 1.59 -115.06 -0.18 9.25 16 11 H 0.43 -7.86 7.04 -39.29 -0.28 -8.14 16 12 H 0.42 -9.37 8.66 -39.29 -0.34 -9.71 16 13 C 0.05 -0.81 4.64 -4.98 -0.02 -0.83 16 14 C -0.14 2.25 5.38 -104.29 -0.56 1.69 16 15 C -0.06 1.01 9.66 -39.63 -0.38 0.62 16 16 C -0.10 1.69 10.04 -39.48 -0.40 1.30 16 17 C -0.04 0.66 10.03 -39.63 -0.40 0.26 16 18 C -0.11 1.41 9.75 -39.25 -0.38 1.03 16 19 C 0.32 -3.91 9.76 -38.72 -0.38 -4.29 16 20 O -0.73 6.36 12.35 -57.73 -0.71 5.65 16 21 O -0.58 2.28 17.25 -57.73 -1.00 1.29 16 22 N -0.29 -1.80 12.40 33.29 0.41 -1.38 16 23 N -0.03 -0.32 12.13 60.35 0.73 0.41 16 24 H 0.10 1.10 8.14 -51.93 -0.42 0.67 16 25 H 0.11 0.92 8.07 -51.93 -0.42 0.50 16 26 H 0.18 -0.17 8.06 -52.49 -0.42 -0.59 16 27 H 0.10 -1.12 8.12 -51.93 -0.42 -1.54 16 28 H 0.10 -1.03 8.14 -51.93 -0.42 -1.46 16 29 H 0.14 -1.89 8.14 -51.93 -0.42 -2.31 16 30 H 0.13 -1.70 8.14 -51.93 -0.42 -2.12 16 31 H 0.14 -2.87 8.00 -51.93 -0.42 -3.29 16 32 H 0.17 -2.45 5.78 -51.93 -0.30 -2.75 16 33 H 0.18 -3.56 8.03 -52.49 -0.42 -3.98 16 34 H 0.17 -2.96 8.06 -52.49 -0.42 -3.39 16 35 H 0.18 -2.91 8.06 -52.49 -0.42 -3.34 16 36 H 0.18 -2.14 7.77 -52.48 -0.41 -2.55 16 37 H 0.35 -2.76 8.90 45.56 0.41 -2.36 16 38 H 0.36 -2.06 8.90 45.56 0.41 -1.65 16 LS Contribution 333.25 15.07 5.02 5.02 Total: 0.00 -49.64 333.25 -4.97 -54.61 By element: Atomic # 1 Polarization: -42.84 SS G_CDS: -5.15 Total: -48.00 kcal Atomic # 6 Polarization: 13.41 SS G_CDS: -3.19 Total: 10.22 kcal Atomic # 7 Polarization: 4.96 SS G_CDS: 0.76 Total: 5.72 kcal Atomic # 8 Polarization: -25.17 SS G_CDS: -2.41 Total: -27.57 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -49.64 -4.97 -54.61 kcal The number of atoms in the molecule is 38 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. REAL300018471100.mol2 39 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 265.226 kcal (2) G-P(sol) polarization free energy of solvation -49.645 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.581 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.967 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.611 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.615 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.59 seconds