Wall clock time and date at job start Mon Jan 13 2020 21:55:44 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 C 2 2 N 1.46499 * 1 3 3 N 1.28459 * 125.04652 * 2 1 4 4 C 1.32091 * 110.47447 * 180.02562 * 3 2 1 5 5 C 1.47414 * 126.28789 * 180.02562 * 4 3 2 6 6 O 1.22309 * 120.00313 * 359.97041 * 5 4 3 7 7 O 1.22309 * 120.00251 * 179.97438 * 5 4 3 8 8 C 1.41037 * 107.42257 * 359.78183 * 4 3 2 9 9 C 1.36791 * 125.05601 * 180.02562 * 2 1 3 10 10 C 1.47173 * 126.62868 * 359.96445 * 9 2 1 11 11 O 1.21636 * 120.00361 * 173.22116 * 10 9 2 12 12 N 1.34775 * 120.00092 * 353.21991 * 10 9 2 13 13 C 1.39574 * 120.00177 * 185.88328 * 12 10 9 14 14 C 1.37874 * 119.65145 * 142.63809 * 13 12 10 15 15 C 1.40273 * 119.56363 * 180.23200 * 14 13 12 16 16 C 1.40776 * 120.96910 * 179.72200 * 15 14 13 17 17 C 1.35727 * 119.99357 * 180.02562 * 16 15 14 18 18 C 1.40464 * 120.84724 * 359.97438 * 17 16 15 19 Xx 1.57002 * 119.72282 * 180.02562 * 18 17 16 20 19 O 1.41995 * 119.99600 * 0.02562 * 19 18 17 21 20 O 1.41996 * 120.00082 * 180.02562 * 19 18 17 22 21 C 1.38454 * 120.55755 * 359.58121 * 18 17 16 23 22 C 1.40163 * 119.49982 * 0.64294 * 22 18 17 24 23 C 1.40773 * 120.98395 * 179.28207 * 23 22 18 25 24 C 1.35854 * 119.90378 * 180.02562 * 24 23 22 26 25 H 1.08999 * 109.47070 * 256.72780 * 1 2 3 27 26 H 1.08998 * 109.47693 * 16.73120 * 1 2 3 28 27 H 1.09005 * 109.46785 * 136.73390 * 1 2 3 29 28 H 1.08005 * 127.26935 * 180.26076 * 8 4 3 30 29 H 0.96998 * 120.00305 * 5.88436 * 12 10 9 31 30 H 1.07993 * 120.21987 * 359.95936 * 14 13 12 32 31 H 1.07998 * 119.99970 * 0.02562 * 16 15 14 33 32 H 1.08007 * 119.57431 * 179.97438 * 17 16 15 34 33 H 0.96700 * 113.99986 * 180.02562 * 20 19 18 35 34 H 0.96702 * 114.00241 * 180.02562 * 21 19 18 36 35 H 1.08001 * 120.24452 * 179.97438 * 22 18 17 37 36 H 1.08001 * 120.04319 * 0.05253 * 24 23 22 38 37 H 1.08009 * 119.55184 * 180.02562 * 25 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 7 2.2027 1.0517 0.0000 4 6 3.4811 0.7193 -0.0006 5 6 4.6244 1.6498 -0.0002 6 8 4.4302 2.8574 0.0001 7 8 5.7674 1.2144 -0.0003 8 6 3.5512 -0.6893 0.0042 9 6 2.2507 -1.1198 -0.0005 10 6 1.7882 -2.5169 -0.0004 11 8 2.5900 -3.4231 -0.1252 12 7 0.4762 -2.7925 0.1380 13 6 0.0503 -4.1159 0.2615 14 6 -0.9940 -4.4201 1.1088 15 6 -1.4174 -5.7514 1.2352 16 6 -2.4767 -6.0961 2.0960 17 6 -2.8699 -7.3907 2.2034 18 6 -2.2327 -8.4007 1.4638 19 8 -3.7808 -10.2104 2.4829 20 8 -2.0692 -10.9153 0.8635 21 6 -1.1939 -8.0930 0.6018 22 6 -0.7692 -6.7628 0.4797 23 6 0.2937 -6.4171 -0.3760 24 6 0.6877 -5.1208 -0.4770 25 1 -0.3633 -0.2359 1.0002 26 1 -0.3634 0.9841 -0.2958 27 1 -0.3633 -0.7484 -0.7044 28 1 4.4422 -1.2998 0.0090 29 1 -0.1721 -2.0711 0.1518 30 1 -1.4800 -3.6392 1.6748 31 1 -2.9764 -5.3304 2.6707 32 1 -3.6831 -7.6476 2.8662 33 1 -4.0023 -11.1514 2.5050 34 1 -2.4318 -11.7984 1.0181 35 1 -0.7073 -8.8736 0.0358 36 1 0.7949 -7.1811 -0.9516 37 1 1.5036 -4.8618 -1.1357 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850707.mol2 38 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 21:55:44 Heat of formation + Delta-G solvation = 94.692592 kcal Electronic energy + Delta-G solvation = -27661.624626 eV Core-core repulsion = 23221.253615 eV Total energy + Delta-G solvation = -4440.371011 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.108 amu Computer time = 3.84 seconds Orbital eigenvalues (eV) -42.21422 -41.44919 -39.97241 -37.28149 -36.85399 -35.18682 -33.56974 -32.80613 -32.36523 -32.20763 -31.65019 -31.08644 -30.48393 -29.02372 -27.25181 -24.46482 -24.29540 -22.97054 -22.27597 -22.15189 -20.68716 -19.07892 -18.59957 -17.61126 -17.13591 -16.76370 -16.28493 -16.09373 -15.74967 -15.44550 -15.09460 -14.78899 -14.71859 -14.53158 -14.42423 -14.10663 -13.92663 -13.74836 -13.60424 -13.35545 -13.31181 -12.95929 -12.75506 -12.58918 -12.41734 -12.32679 -11.85617 -11.17504 -10.71332 -10.61513 -10.34593 -10.28229 -10.04809 -9.26956 -9.15472 -8.85548 -8.56631 -8.44549 -7.79070 -7.64531 -7.58092 -5.50944 -2.24698 -0.55745 -0.09703 0.98579 1.34179 1.92733 2.38003 2.62566 2.80023 3.08996 3.25047 3.53344 3.64995 3.82682 3.91005 4.14024 4.16497 4.29926 4.44617 4.54208 4.72280 4.75078 4.81890 4.88578 4.99357 5.06548 5.24789 5.32710 5.43782 5.49638 5.51895 5.61495 5.68634 5.74905 5.95632 6.14209 6.18203 6.41514 6.71522 6.95427 7.18446 7.27436 7.45463 7.61358 8.47053 10.29715 10.78913 Molecular weight = 327.11amu Principal moments of inertia in cm(-1) A = 0.032266 B = 0.002298 C = 0.002195 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 867.584589 B =12179.543578 C =12751.331790 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.077 3.923 2 N -0.299 5.299 3 N -0.223 5.223 4 C -0.015 4.015 5 C 0.560 3.440 6 O -0.669 6.669 7 O -0.674 6.674 8 C -0.095 4.095 9 C -0.090 4.090 10 C 0.606 3.394 11 O -0.501 6.501 12 N -0.686 5.686 13 C 0.187 3.813 14 C -0.142 4.142 15 C -0.031 4.031 16 C -0.056 4.056 17 C -0.112 4.112 18 C 0.318 3.682 19 O -0.679 6.679 20 O -0.679 6.679 21 C -0.079 4.079 22 C -0.036 4.036 23 C -0.073 4.073 24 C -0.096 4.096 25 H 0.084 0.916 26 H 0.111 0.889 27 H 0.083 0.917 28 H 0.167 0.833 29 H 0.411 0.589 30 H 0.145 0.855 31 H 0.170 0.830 32 H 0.172 0.828 33 H 0.332 0.668 34 H 0.332 0.668 35 H 0.177 0.823 36 H 0.148 0.852 37 H 0.156 0.844 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -21.155 -16.766 1.295 27.024 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 C -0.065 4.065 2 N -0.093 5.093 3 N -0.061 5.061 4 C -0.174 4.174 5 C 0.392 3.608 6 O -0.582 6.582 7 O -0.587 6.587 8 C -0.125 4.125 9 C -0.213 4.213 10 C 0.395 3.605 11 O -0.373 6.373 12 N -0.337 5.337 13 C 0.092 3.908 14 C -0.163 4.163 15 C -0.032 4.032 16 C -0.074 4.074 17 C -0.129 4.129 18 C 0.308 3.692 19 O -0.508 6.508 20 O -0.509 6.509 21 C -0.097 4.097 22 C -0.037 4.037 23 C -0.092 4.092 24 C -0.116 4.116 25 H 0.103 0.897 26 H 0.130 0.870 27 H 0.101 0.899 28 H 0.184 0.816 29 H 0.254 0.746 30 H 0.163 0.837 31 H 0.187 0.813 32 H 0.189 0.811 33 H 0.166 0.834 34 H 0.167 0.833 35 H 0.194 0.806 36 H 0.166 0.834 37 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges -20.544 -14.736 1.066 25.305 hybrid contribution -0.989 -2.883 0.279 3.060 sum -21.533 -17.619 1.345 27.855 Atomic orbital electron populations 1.22178 0.75186 1.06150 1.02949 1.45988 1.06694 1.02816 1.53756 1.73894 1.04712 1.11108 1.16340 1.25853 0.93360 0.95350 1.02862 1.15748 0.83243 0.84698 0.77128 1.90766 1.88664 1.17653 1.61114 1.90783 1.23060 1.82366 1.62520 1.22237 0.94911 0.95320 0.99986 1.20781 0.92901 0.86883 1.20738 1.17165 0.80991 0.87207 0.75094 1.90831 1.53612 1.45624 1.47196 1.44094 1.08996 1.06867 1.73722 1.17868 0.94355 0.84715 0.93866 1.20880 1.00400 0.95284 0.99735 1.18022 0.95595 0.93330 0.96213 1.20984 0.95860 0.92260 0.98313 1.21071 1.03148 0.87258 1.01456 1.28312 0.94487 0.45695 1.00696 1.93496 1.61873 1.24294 1.71145 1.93491 1.60455 1.26156 1.70756 1.21741 0.94504 0.95857 0.97577 1.17642 0.98267 0.87758 1.00059 1.20958 0.94314 0.96970 0.96949 1.21258 1.00126 0.91666 0.98528 0.89727 0.87014 0.89902 0.81576 0.74609 0.83728 0.81255 0.81081 0.83370 0.83303 0.80562 0.83449 0.82686 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 C 0.08 0.65 9.60 59.85 0.57 1.23 16 2 N -0.30 -4.91 3.75 -64.20 -0.24 -5.15 16 3 N -0.22 -5.08 11.96 33.30 0.40 -4.68 16 4 C -0.01 -0.39 7.10 -82.96 -0.59 -0.98 16 5 C 0.56 18.49 8.06 34.47 0.28 18.77 16 6 O -0.67 -23.91 17.99 -20.55 -0.37 -24.28 16 7 O -0.67 -23.62 17.81 -20.55 -0.37 -23.99 16 8 C -0.09 -2.09 10.56 -38.97 -0.41 -2.50 16 9 C -0.09 -1.55 6.90 -82.48 -0.57 -2.12 16 10 C 0.61 8.32 7.62 -12.63 -0.10 8.22 16 11 O -0.50 -7.99 14.40 5.25 0.08 -7.91 16 12 N -0.69 -6.00 5.19 -10.93 -0.06 -6.06 16 13 C 0.19 1.44 6.24 -83.78 -0.52 0.92 16 14 C -0.14 -0.73 9.70 -38.95 -0.38 -1.10 16 15 C -0.03 -0.16 5.74 -106.77 -0.61 -0.78 16 16 C -0.06 -0.20 9.73 -39.52 -0.38 -0.58 16 17 C -0.11 -0.65 9.65 -39.64 -0.38 -1.03 16 18 C 0.32 2.84 9.78 -38.66 -0.38 2.46 16 19 O -0.68 -10.32 17.20 -57.73 -0.99 -11.31 16 20 O -0.68 -10.48 17.19 -57.73 -0.99 -11.47 16 21 C -0.08 -0.56 9.49 -38.78 -0.37 -0.93 16 22 C -0.04 -0.23 5.74 -106.81 -0.61 -0.84 16 23 C -0.07 -0.47 9.74 -39.48 -0.38 -0.85 16 24 C -0.10 -0.79 8.58 -39.75 -0.34 -1.13 16 25 H 0.08 0.47 7.92 -51.93 -0.41 0.05 16 26 H 0.11 0.88 8.14 -51.93 -0.42 0.46 16 27 H 0.08 0.44 6.41 -51.93 -0.33 0.10 16 28 H 0.17 3.59 8.06 -52.48 -0.42 3.16 16 29 H 0.41 2.43 4.48 -40.82 -0.18 2.25 16 30 H 0.14 0.33 8.06 -52.49 -0.42 -0.09 16 31 H 0.17 0.02 8.06 -52.49 -0.42 -0.40 16 32 H 0.17 0.94 7.73 -52.48 -0.41 0.53 16 33 H 0.33 4.15 8.90 45.56 0.41 4.56 16 34 H 0.33 4.21 8.90 45.56 0.41 4.62 16 35 H 0.18 1.20 7.73 -52.49 -0.41 0.80 16 36 H 0.15 0.63 8.06 -52.49 -0.42 0.21 16 37 H 0.16 1.50 6.31 -52.48 -0.33 1.17 16 LS Contribution 338.48 15.07 5.10 5.10 Total: -1.00 -47.58 338.48 -6.00 -53.57 By element: Atomic # 1 Polarization: 20.80 SS G_CDS: -3.37 Total: 17.42 kcal Atomic # 6 Polarization: 23.93 SS G_CDS: -5.18 Total: 18.75 kcal Atomic # 7 Polarization: -15.99 SS G_CDS: 0.10 Total: -15.89 kcal Atomic # 8 Polarization: -76.31 SS G_CDS: -2.65 Total: -78.96 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -47.58 -6.00 -53.57 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. REAL300009850707.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 148.265 kcal (2) G-P(sol) polarization free energy of solvation -47.576 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.689 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.997 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.573 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.693 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.84 seconds