Wall clock time and date at job start Mon Jan 13 2020 22:49:18 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 1.21919 * 1 3 3 O 1.21925 * 120.00121 * 2 1 4 4 C 1.50702 * 120.00110 * 179.97438 * 2 1 3 5 5 N 1.46500 * 109.46962 * 0.02562 * 4 2 1 6 6 C 1.34817 * 126.59605 * 124.99468 * 5 4 2 7 7 C 1.36593 * 106.84126 * 180.02562 * 6 5 4 8 8 C 1.47529 * 125.77017 * 179.97438 * 7 6 5 9 9 O 1.21592 * 120.00092 * 359.97438 * 8 7 6 10 10 N 1.34773 * 119.99702 * 180.02562 * 8 7 6 11 11 C 1.47533 * 125.66118 * 0.02562 * 10 8 7 12 12 C 1.55140 * 104.99489 * 203.90824 * 11 10 8 13 13 C 1.53949 * 101.42579 * 324.25884 * 12 11 10 14 14 C 1.52502 * 115.78268 * 264.92010 * 13 12 11 15 15 C 1.54016 * 86.68039 * 217.22358 * 14 13 12 16 16 C 1.53000 * 113.57174 * 139.07973 * 15 14 13 17 Xx 1.57000 * 109.46844 * 176.41083 * 16 15 14 18 17 O 1.42006 * 119.99873 * 180.02562 * 17 16 15 19 18 O 1.42002 * 120.00308 * 359.97438 * 17 16 15 20 19 C 1.52656 * 115.85673 * 163.34396 * 13 12 11 21 20 C 1.47346 * 125.65688 * 180.02562 * 10 8 7 22 21 N 1.34398 * 108.46073 * 0.24543 * 7 6 5 23 22 N 1.28763 * 109.52173 * 359.58434 * 22 7 6 24 23 H 1.08998 * 109.47352 * 240.00571 * 4 2 1 25 24 H 1.08994 * 109.47132 * 119.99771 * 4 2 1 26 25 H 1.07999 * 126.57804 * 0.02562 * 6 5 4 27 26 H 1.08999 * 110.33834 * 322.78894 * 11 10 8 28 27 H 1.09003 * 110.33104 * 85.03209 * 11 10 8 29 28 H 1.08998 * 111.03138 * 206.22118 * 12 11 10 30 29 H 1.09005 * 111.03076 * 82.29584 * 12 11 10 31 30 H 1.09002 * 113.67730 * 102.78272 * 14 13 12 32 31 H 1.09002 * 113.76982 * 331.68644 * 14 13 12 33 32 H 1.08998 * 113.57483 * 269.78456 * 15 14 13 34 33 H 1.09002 * 109.47398 * 296.41083 * 16 15 14 35 34 H 1.09001 * 109.47194 * 56.41263 * 16 15 14 36 35 H 0.96701 * 114.00059 * 179.97438 * 18 17 16 37 36 H 0.96698 * 113.99927 * 180.02562 * 19 17 16 38 37 H 1.09005 * 113.67894 * 28.28861 * 20 13 12 39 38 H 1.09006 * 113.72631 * 257.13346 * 20 13 12 40 39 H 1.08996 * 109.97893 * 58.69990 * 21 10 8 41 40 H 1.09004 * 109.96946 * 297.42322 * 21 10 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.9706 -3.4331 -0.8860 7 6 -0.0666 -4.2378 -0.5084 8 6 -0.4931 -5.4731 -1.1928 9 8 0.0970 -5.8527 -2.1859 10 7 -1.5374 -6.1804 -0.7179 11 6 -2.3403 -5.8356 0.4709 12 6 -2.9527 -7.1797 0.9453 13 6 -3.2148 -7.8861 -0.3972 14 6 -4.6227 -7.7336 -0.9632 15 6 -4.4918 -9.1919 -1.4412 16 6 -5.7664 -10.0159 -1.2477 17 8 -6.6076 -12.4056 -1.7883 18 8 -4.3187 -11.7959 -2.4505 19 6 -3.4530 -9.3921 -0.3217 20 6 -2.0667 -7.4263 -1.2997 21 7 -0.6366 -3.7106 0.5887 22 7 -0.0140 -2.6339 0.9219 23 1 2.5993 -1.3625 0.8906 24 1 2.5993 -1.3632 -0.8893 25 1 1.6249 -3.5811 -1.7324 26 1 -1.7036 -5.4139 1.2487 27 1 -3.1297 -5.1329 0.2040 28 1 -3.8829 -7.0155 1.4891 29 1 -2.2414 -7.7416 1.5508 30 1 -4.6917 -7.0110 -1.7763 31 1 -5.3891 -7.5896 -0.2017 32 1 -4.0756 -9.2862 -2.4441 33 1 -5.9895 -10.0956 -0.1837 34 1 -6.5964 -9.5264 -1.7573 35 1 -6.3857 -13.2599 -2.1833 36 1 -4.2850 -12.7003 -2.7911 37 1 -3.8857 -9.7200 0.6235 38 1 -2.5922 -9.9881 -0.6249 39 1 -1.2859 -8.1863 -1.3257 40 1 -2.4376 -7.2384 -2.3074 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 REAL300009850865.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 22:49:18 Heat of formation + Delta-G solvation = 51.683709 kcal Electronic energy + Delta-G solvation = -27343.899808 eV Core-core repulsion = 23010.755726 eV Total energy + Delta-G solvation = -4333.144082 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.151 amu Computer time = 1.13 seconds Orbital eigenvalues (eV) -41.72430 -41.25876 -38.92840 -37.39004 -36.31145 -33.74692 -32.54333 -31.93471 -31.56764 -31.27171 -30.45384 -29.67079 -27.90046 -26.77256 -26.63064 -24.09840 -22.37420 -21.94693 -21.26055 -19.86660 -19.18505 -18.40867 -17.04390 -16.64557 -16.18482 -16.07651 -15.49058 -15.32626 -15.07511 -14.81352 -14.47494 -14.32066 -14.15347 -13.94288 -13.82250 -13.76492 -13.50774 -13.09557 -13.02583 -12.84380 -12.75300 -12.44530 -12.32835 -11.83060 -11.73294 -11.47398 -11.33897 -10.99666 -10.94465 -10.50335 -10.01779 -10.01445 -9.98467 -9.91816 -8.91990 -8.89941 -8.61886 -7.99693 -7.87050 -7.49197 -5.27845 -1.65566 1.67887 2.16552 2.62765 2.96782 3.18143 3.32785 3.47472 3.52934 3.67517 3.79462 3.86531 4.12305 4.38936 4.47438 4.69726 4.77896 4.80492 4.83921 4.95736 4.99802 5.05575 5.26724 5.30075 5.37278 5.38179 5.44110 5.50783 5.52684 5.60418 5.80943 5.86424 5.87864 5.99211 6.03117 6.30305 6.47905 6.94505 7.39079 7.54502 7.72832 8.12670 8.57259 10.12212 10.48303 Molecular weight = 310.15amu Principal moments of inertia in cm(-1) A = 0.037927 B = 0.002574 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 738.091142 B =10873.650186 C =11194.214606 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 -0.682 6.682 4 C 0.039 3.961 5 N -0.309 5.309 6 C 0.080 3.920 7 C -0.123 4.123 8 C 0.630 3.370 9 O -0.545 6.545 10 N -0.611 5.611 11 C 0.101 3.899 12 C -0.119 4.119 13 C -0.094 4.094 14 C -0.089 4.089 15 C -0.171 4.171 16 C 0.387 3.613 17 O -0.742 6.742 18 O -0.708 6.708 19 C -0.111 4.111 20 C 0.134 3.866 21 N -0.233 5.233 22 N -0.023 5.023 23 H 0.100 0.900 24 H 0.104 0.896 25 H 0.195 0.805 26 H 0.104 0.896 27 H 0.071 0.929 28 H 0.088 0.912 29 H 0.084 0.916 30 H 0.101 0.899 31 H 0.103 0.897 32 H 0.145 0.855 33 H 0.138 0.862 34 H 0.137 0.863 35 H 0.326 0.674 36 H 0.326 0.674 37 H 0.098 0.902 38 H 0.092 0.908 39 H 0.078 0.922 40 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.142 -20.185 1.017 22.613 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 -0.574 6.574 2 C 0.322 3.678 3 O -0.597 6.597 4 C -0.085 4.085 5 N -0.092 5.092 6 C -0.080 4.080 7 C -0.262 4.262 8 C 0.419 3.581 9 O -0.422 6.422 10 N -0.345 5.345 11 C -0.022 4.022 12 C -0.157 4.157 13 C -0.095 4.095 14 C -0.126 4.126 15 C -0.189 4.189 16 C 0.345 3.655 17 O -0.572 6.572 18 O -0.538 6.538 19 C -0.149 4.149 20 C 0.012 3.988 21 N -0.107 5.107 22 N -0.004 5.004 23 H 0.118 0.882 24 H 0.122 0.878 25 H 0.212 0.788 26 H 0.122 0.878 27 H 0.090 0.910 28 H 0.106 0.894 29 H 0.103 0.897 30 H 0.119 0.881 31 H 0.121 0.879 32 H 0.162 0.838 33 H 0.156 0.844 34 H 0.155 0.845 35 H 0.160 0.840 36 H 0.160 0.840 37 H 0.116 0.884 38 H 0.110 0.890 39 H 0.096 0.904 40 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges -10.824 -17.932 2.296 21.071 hybrid contribution 1.046 -2.139 -1.719 2.936 sum -9.778 -20.071 0.577 22.333 Atomic orbital electron populations 1.90750 1.16861 1.89385 1.60446 1.18087 0.86843 0.85179 0.77670 1.90741 1.73934 1.31985 1.63073 1.23859 0.91642 0.88879 1.04090 1.50280 1.23053 1.17297 1.18562 1.23238 0.99708 0.88477 0.96561 1.20933 1.02174 1.01916 1.01207 1.16429 0.78248 0.81014 0.82435 1.90784 1.55396 1.70075 1.25936 1.48174 1.31438 1.25082 1.29808 1.22593 0.95518 0.95919 0.88152 1.22715 1.02044 0.95962 0.94997 1.21900 0.93827 0.96510 0.97247 1.23151 0.97846 0.89731 1.01877 1.24153 0.96404 0.93095 1.05245 1.31989 0.98442 0.40972 0.94144 1.93415 1.46977 1.33052 1.83763 1.93454 1.45984 1.30059 1.84347 1.23016 0.99720 0.94770 0.97364 1.21484 0.94545 0.86703 0.96091 1.74574 1.21166 1.03904 1.11093 1.82101 0.96725 1.09565 1.12017 0.88198 0.87785 0.78766 0.87837 0.91032 0.89363 0.89734 0.88080 0.87889 0.83763 0.84422 0.84521 0.84015 0.83973 0.88378 0.88967 0.90394 0.90909 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -22.33 16.62 -20.22 -0.34 -22.67 16 2 C 0.49 14.90 8.09 36.01 0.29 15.19 16 3 O -0.68 -22.80 18.00 -20.23 -0.36 -23.17 16 4 C 0.04 0.86 7.10 -5.19 -0.04 0.82 16 5 N -0.31 -6.67 3.41 -62.24 -0.21 -6.88 16 6 C 0.08 1.46 11.27 -16.83 -0.19 1.27 16 7 C -0.12 -2.24 6.84 -83.55 -0.57 -2.81 16 8 C 0.63 10.31 7.85 -12.47 -0.10 10.21 16 9 O -0.55 -9.99 17.19 5.28 0.09 -9.90 16 10 N -0.61 -7.57 3.34 -172.00 -0.57 -8.14 16 11 C 0.10 1.02 6.13 -2.34 -0.01 1.01 16 12 C -0.12 -0.67 6.44 -25.10 -0.16 -0.83 16 13 C -0.09 -0.46 0.92 -154.42 -0.14 -0.60 16 14 C -0.09 -0.16 6.89 -26.46 -0.18 -0.35 16 15 C -0.17 -0.52 3.18 -89.58 -0.28 -0.81 16 16 C 0.39 1.00 9.52 37.16 0.35 1.35 16 17 O -0.74 -11.21 17.78 -57.73 -1.03 -12.24 16 18 O -0.71 -9.87 16.57 -57.73 -0.96 -10.83 16 19 C -0.11 -0.45 6.98 -26.37 -0.18 -0.63 16 20 C 0.13 1.20 6.23 -3.53 -0.02 1.18 16 21 N -0.23 -4.57 9.40 32.85 0.31 -4.26 16 22 N -0.02 -0.52 12.88 60.35 0.78 0.26 16 23 H 0.10 1.99 8.14 -51.93 -0.42 1.56 16 24 H 0.10 1.93 8.08 -51.93 -0.42 1.51 16 25 H 0.20 2.84 8.06 -52.49 -0.42 2.42 16 26 H 0.10 1.28 6.15 -51.93 -0.32 0.96 16 27 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 28 H 0.09 0.29 7.98 -51.93 -0.41 -0.12 16 29 H 0.08 0.50 8.14 -51.93 -0.42 0.07 16 30 H 0.10 0.24 8.04 -51.93 -0.42 -0.18 16 31 H 0.10 -0.09 7.99 -51.93 -0.41 -0.50 16 32 H 0.14 0.76 7.78 -51.93 -0.40 0.35 16 33 H 0.14 -0.13 7.88 -51.93 -0.41 -0.54 16 34 H 0.14 -0.12 8.14 -51.93 -0.42 -0.55 16 35 H 0.33 4.39 8.90 45.56 0.41 4.79 16 36 H 0.33 4.18 8.90 45.56 0.41 4.59 16 37 H 0.10 0.21 7.92 -51.93 -0.41 -0.20 16 38 H 0.09 0.57 8.01 -51.93 -0.42 0.16 16 39 H 0.08 0.75 7.99 -51.93 -0.41 0.34 16 40 H 0.07 0.65 7.89 -51.93 -0.41 0.24 16 LS Contribution 346.76 15.07 5.23 5.23 Total: -1.00 -48.33 346.76 -4.06 -52.39 By element: Atomic # 1 Polarization: 20.97 SS G_CDS: -5.75 Total: 15.21 kcal Atomic # 6 Polarization: 26.24 SS G_CDS: -1.24 Total: 25.00 kcal Atomic # 7 Polarization: -19.33 SS G_CDS: 0.30 Total: -19.03 kcal Atomic # 8 Polarization: -76.21 SS G_CDS: -2.59 Total: -78.80 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -48.33 -4.06 -52.39 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. REAL300009850865.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 104.072 kcal (2) G-P(sol) polarization free energy of solvation -48.325 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 55.746 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.062 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.388 kcal (6) G-S(sol) free energy of system = (1) + (5) 51.684 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.13 seconds