Wall clock time and date at job start Thu Jan 16 2020 22:39:57 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 C 2 2 C 1.52995 * 1 3 3 C 1.53003 * 109.47035 * 2 1 4 4 C 1.50700 * 109.47401 * 240.00134 * 2 1 3 5 5 O 1.21921 * 120.00261 * 240.00012 * 4 2 1 6 6 O 1.21921 * 119.99810 * 60.00167 * 4 2 1 7 7 C 1.50702 * 109.47256 * 119.99851 * 2 1 3 8 8 C 1.38284 * 119.92910 * 179.97438 * 7 2 1 9 9 C 1.38102 * 120.07730 * 179.97438 * 8 7 2 10 10 C 1.38905 * 119.92398 * 0.28542 * 9 8 7 11 11 N 1.39669 * 120.07708 * 179.71539 * 10 9 8 12 12 C 1.46502 * 120.00678 * 179.97438 * 11 10 9 13 13 C 1.50699 * 109.47679 * 180.02562 * 12 11 10 14 14 C 1.37950 * 120.06087 * 259.73288 * 13 12 11 15 15 C 1.38390 * 120.12106 * 179.72304 * 14 13 12 16 16 C 1.38348 * 120.24383 * 0.54782 * 15 14 13 17 17 C 1.38000 * 120.12066 * 359.72579 * 16 15 14 18 18 C 1.39371 * 119.87472 * 359.97438 * 17 16 15 19 Xx 1.57000 * 120.11828 * 180.02562 * 18 17 16 20 19 O 1.41998 * 120.00066 * 179.97438 * 19 18 17 21 20 O 1.41997 * 120.00120 * 359.97438 * 19 18 17 22 21 C 1.38913 * 119.85112 * 359.48742 * 10 9 8 23 22 C 1.38104 * 119.92366 * 0.48549 * 22 10 9 24 23 H 1.08998 * 109.47661 * 300.00115 * 1 2 3 25 24 H 1.08999 * 109.47364 * 60.00132 * 1 2 3 26 25 H 1.09007 * 109.47158 * 179.97438 * 1 2 3 27 26 H 1.08995 * 109.46968 * 179.97438 * 3 2 1 28 27 H 1.08999 * 109.47389 * 300.00413 * 3 2 1 29 28 H 1.09001 * 109.46772 * 60.00210 * 3 2 1 30 29 H 1.08008 * 119.95755 * 0.02755 * 8 7 2 31 30 H 1.08002 * 120.03497 * 180.02562 * 9 8 7 32 31 H 0.97008 * 120.00086 * 0.02562 * 11 10 9 33 32 H 1.09003 * 109.47073 * 300.00748 * 12 11 10 34 33 H 1.09003 * 109.46917 * 59.99852 * 12 11 10 35 34 H 1.08007 * 119.94015 * 359.97438 * 14 13 12 36 35 H 1.07998 * 119.87969 * 180.27155 * 15 14 13 37 36 H 1.08002 * 119.94201 * 179.75196 * 16 15 14 38 37 H 1.08004 * 120.05634 * 179.97438 * 17 16 15 39 38 H 0.96695 * 114.00185 * 180.02562 * 20 19 18 40 39 H 0.96696 * 114.00534 * 179.97438 * 21 19 18 41 40 H 1.07997 * 120.03958 * 180.21259 * 22 10 9 42 41 H 1.08007 * 119.96398 * 179.74829 * 23 22 10 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 6 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0323 -0.7104 -1.2305 5 8 2.7333 -1.7016 -1.1186 6 8 1.7379 -0.2938 -2.3378 7 6 2.0323 -0.7104 1.2305 8 6 3.3922 -0.8363 1.4476 9 6 3.8559 -1.4862 2.5744 10 6 2.9546 -2.0190 3.4873 11 7 3.4201 -2.6821 4.6250 12 6 2.4682 -3.2429 5.5871 13 6 3.2217 -3.8995 6.7149 14 6 3.3832 -5.2694 6.7327 15 6 4.0798 -5.8732 7.7649 16 6 4.6081 -5.1088 8.7898 17 6 4.4476 -3.7382 8.7851 18 6 3.7523 -3.1242 7.7448 19 8 2.8584 -0.9423 6.6720 20 8 4.1074 -0.7782 8.7843 21 6 1.5892 -1.8865 3.2686 22 6 1.1323 -1.2349 2.1400 23 1 -0.3634 0.5138 0.8899 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3634 -1.0277 -0.0005 26 1 3.1299 1.4425 0.0005 27 1 1.6766 1.9564 -0.8899 28 1 1.6766 1.9563 0.8900 29 1 4.0924 -0.4251 0.7354 30 1 4.9182 -1.5839 2.7435 31 1 4.3739 -2.7707 4.7785 32 1 1.8415 -2.4449 5.9853 33 1 1.8415 -3.9827 5.0890 34 1 2.9688 -5.8715 5.9375 35 1 4.2078 -6.9456 7.7726 36 1 5.1474 -5.5855 9.5950 37 1 4.8600 -3.1424 9.5860 38 1 2.7965 0.0193 6.7515 39 1 3.9429 0.1700 8.6903 40 1 0.8858 -2.2965 3.9781 41 1 0.0708 -1.1352 1.9672 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 REAL300017999859.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:39:57 Heat of formation + Delta-G solvation = 62.746244 kcal Electronic energy + Delta-G solvation = -25959.965965 eV Core-core repulsion = 22041.346854 eV Total energy + Delta-G solvation = -3918.619111 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.150 amu Computer time = 11.19 seconds Orbital eigenvalues (eV) -40.11739 -39.57492 -37.79509 -35.93342 -33.73719 -32.47042 -31.85994 -31.21818 -30.84299 -30.79627 -30.47949 -28.18437 -26.76723 -25.80422 -23.05300 -22.85861 -22.31427 -21.13296 -20.75374 -17.80162 -17.37915 -16.86768 -16.09217 -15.94573 -15.17440 -15.13072 -14.48873 -14.27166 -14.23094 -14.03277 -13.65441 -13.46623 -13.34015 -13.18854 -13.05546 -13.00713 -12.79377 -12.67858 -12.09946 -11.96227 -11.70649 -11.59389 -11.51190 -11.29057 -10.92815 -10.23052 -10.09554 -9.79777 -9.71230 -9.56464 -9.15970 -9.06265 -8.63764 -8.17654 -7.73881 -7.63825 -7.24844 -6.70525 -4.84237 -1.50296 0.42303 0.60167 1.79122 1.91436 2.84089 3.35453 3.92790 4.08452 4.17570 4.36534 4.51906 4.58042 4.79509 5.02279 5.06072 5.15609 5.27245 5.27463 5.33968 5.51915 5.61620 5.64328 5.70549 5.78104 5.81943 5.84445 5.93586 6.00366 6.09458 6.11623 6.26928 6.34489 6.38892 6.47191 6.55660 6.62712 6.78638 6.89919 6.93488 6.99866 7.25897 7.26524 7.47161 8.28043 8.44516 10.39911 10.80481 Molecular weight = 301.15amu Principal moments of inertia in cm(-1) A = 0.024587 B = 0.003371 C = 0.003178 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1138.560067 B = 8304.355992 C = 8809.359219 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.124 4.124 2 C -0.110 4.110 3 C -0.116 4.116 4 C 0.509 3.491 5 O -0.683 6.683 6 O -0.683 6.683 7 C -0.017 4.017 8 C -0.046 4.046 9 C -0.159 4.159 10 C 0.197 3.803 11 N -0.614 5.614 12 C 0.159 3.841 13 C -0.112 4.112 14 C -0.076 4.076 15 C -0.128 4.128 16 C -0.078 4.078 17 C -0.123 4.123 18 C 0.285 3.715 19 O -0.726 6.726 20 O -0.771 6.771 21 C -0.157 4.157 22 C -0.097 4.097 23 H 0.046 0.954 24 H 0.062 0.938 25 H 0.050 0.950 26 H 0.049 0.951 27 H 0.063 0.937 28 H 0.044 0.956 29 H 0.128 0.872 30 H 0.124 0.876 31 H 0.405 0.595 32 H 0.128 0.872 33 H 0.090 0.910 34 H 0.155 0.845 35 H 0.146 0.854 36 H 0.152 0.848 37 H 0.161 0.839 38 H 0.308 0.692 39 H 0.308 0.692 40 H 0.123 0.877 41 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.218 -10.649 17.377 20.417 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 -0.181 4.181 2 C -0.112 4.112 3 C -0.173 4.173 4 C 0.343 3.657 5 O -0.598 6.598 6 O -0.599 6.599 7 C -0.018 4.018 8 C -0.065 4.065 9 C -0.180 4.180 10 C 0.090 3.910 11 N -0.256 5.256 12 C 0.036 3.964 13 C -0.113 4.113 14 C -0.095 4.095 15 C -0.146 4.146 16 C -0.097 4.097 17 C -0.141 4.141 18 C 0.266 3.734 19 O -0.545 6.545 20 O -0.585 6.585 21 C -0.178 4.178 22 C -0.116 4.116 23 H 0.065 0.935 24 H 0.081 0.919 25 H 0.069 0.931 26 H 0.068 0.932 27 H 0.082 0.918 28 H 0.063 0.937 29 H 0.146 0.854 30 H 0.142 0.858 31 H 0.240 0.760 32 H 0.145 0.855 33 H 0.108 0.892 34 H 0.173 0.827 35 H 0.164 0.836 36 H 0.169 0.831 37 H 0.179 0.821 38 H 0.142 0.858 39 H 0.140 0.860 40 H 0.141 0.859 41 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 1.377 -12.188 17.345 21.243 hybrid contribution 0.079 2.069 0.511 2.133 sum 1.456 -10.119 17.856 20.575 Atomic orbital electron populations 1.21663 0.94322 1.01112 1.01024 1.21132 0.96630 0.96660 0.96806 1.21577 1.00498 0.94227 1.01029 1.17932 0.79622 0.82820 0.85345 1.90654 1.47163 1.32270 1.89681 1.90642 1.67960 1.73411 1.27858 1.20010 0.93224 0.94934 0.93667 1.20855 0.95659 0.95592 0.94427 1.20765 0.98746 1.02859 0.95599 1.17902 0.93437 0.93022 0.86673 1.45068 1.09231 1.52404 1.18900 1.20717 0.91872 0.98018 0.85841 1.20279 1.02607 0.91230 0.97216 1.21309 0.98291 0.90327 0.99543 1.21493 0.97741 1.01436 0.93915 1.21285 0.99280 0.89648 0.99450 1.21615 0.99484 0.93035 0.99957 1.29341 0.94915 0.56480 0.92665 1.93416 1.71865 1.20876 1.68386 1.93471 1.84912 1.20490 1.59619 1.20730 0.92998 1.04412 0.99660 1.21102 1.00230 0.97124 0.93133 0.93513 0.91899 0.93121 0.93219 0.91793 0.93680 0.85395 0.85803 0.75971 0.85544 0.89212 0.82749 0.83639 0.83090 0.82134 0.85775 0.85964 0.85889 0.85188 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 50. 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 -0.12 -2.49 7.04 37.15 0.26 -2.23 16 2 C -0.11 -2.53 0.77 -156.81 -0.12 -2.65 16 3 C -0.12 -2.37 8.20 37.16 0.30 -2.07 16 4 C 0.51 15.44 6.58 36.01 0.24 15.67 16 5 O -0.68 -22.41 16.00 -20.23 -0.32 -22.73 16 6 O -0.68 -22.97 17.67 -20.23 -0.36 -23.33 16 7 C -0.02 -0.36 4.38 -104.59 -0.46 -0.82 16 8 C -0.05 -0.92 7.91 -39.61 -0.31 -1.24 16 9 C -0.16 -2.66 9.90 -39.38 -0.39 -3.05 16 10 C 0.20 3.04 6.65 -83.79 -0.56 2.48 16 11 N -0.61 -7.81 4.95 -59.81 -0.30 -8.11 16 12 C 0.16 1.78 4.08 -5.19 -0.02 1.76 16 13 C -0.11 -1.13 5.28 -104.29 -0.55 -1.68 16 14 C -0.08 -0.48 9.66 -39.63 -0.38 -0.86 16 15 C -0.13 -0.63 10.04 -39.48 -0.40 -1.03 16 16 C -0.08 -0.47 10.03 -39.63 -0.40 -0.87 16 17 C -0.12 -1.26 9.75 -39.25 -0.38 -1.65 16 18 C 0.28 3.82 9.76 -38.73 -0.38 3.45 16 19 O -0.73 -14.63 13.34 -57.73 -0.77 -15.40 16 20 O -0.77 -17.58 17.25 -57.73 -1.00 -18.57 16 21 C -0.16 -2.46 9.31 -39.38 -0.37 -2.82 16 22 C -0.10 -1.72 8.97 -39.61 -0.36 -2.07 16 23 H 0.05 0.77 7.51 -51.93 -0.39 0.38 16 24 H 0.06 1.30 8.09 -51.93 -0.42 0.88 16 25 H 0.05 1.00 7.51 -51.93 -0.39 0.61 16 26 H 0.05 0.99 7.38 -51.93 -0.38 0.61 16 27 H 0.06 1.33 8.09 -51.93 -0.42 0.91 16 28 H 0.04 0.78 8.14 -51.93 -0.42 0.36 16 29 H 0.13 2.67 7.51 -52.48 -0.39 2.27 16 30 H 0.12 1.75 8.06 -52.49 -0.42 1.33 16 31 H 0.40 4.77 8.48 -40.82 -0.35 4.42 16 32 H 0.13 1.83 5.58 -51.93 -0.29 1.54 16 33 H 0.09 0.76 7.82 -51.93 -0.41 0.35 16 34 H 0.16 0.59 8.03 -52.48 -0.42 0.17 16 35 H 0.15 0.29 8.06 -52.49 -0.42 -0.13 16 36 H 0.15 0.44 8.06 -52.49 -0.42 0.02 16 37 H 0.16 1.80 7.77 -52.48 -0.41 1.39 16 38 H 0.31 6.24 8.90 45.56 0.41 6.64 16 39 H 0.31 6.55 8.90 45.56 0.41 6.96 16 40 H 0.12 1.60 6.73 -52.49 -0.35 1.24 16 41 H 0.13 2.07 5.88 -52.48 -0.31 1.76 16 LS Contribution 344.01 15.07 5.18 5.18 Total: -1.00 -43.27 344.01 -7.64 -50.91 By element: Atomic # 1 Polarization: 37.53 SS G_CDS: -5.81 Total: 31.72 kcal Atomic # 6 Polarization: 4.60 SS G_CDS: -4.27 Total: 0.33 kcal Atomic # 7 Polarization: -7.81 SS G_CDS: -0.30 Total: -8.11 kcal Atomic # 8 Polarization: -77.59 SS G_CDS: -2.45 Total: -80.03 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -43.27 -7.64 -50.91 kcal The number of atoms in the molecule is 41 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. REAL300017999859.mol2 42 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 113.655 kcal (2) G-P(sol) polarization free energy of solvation -43.272 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.383 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.637 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.909 kcal (6) G-S(sol) free energy of system = (1) + (5) 62.746 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.19 seconds