Wall clock time and date at job start Thu Jan 16 2020 23:38:37 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 1.21923 * 1 3 3 O 1.21921 * 119.99628 * 2 1 4 4 C 1.50701 * 120.00031 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.46907 * 0.02562 * 4 2 1 6 6 C 1.34775 * 119.99510 * 179.97438 * 5 4 2 7 7 O 1.21598 * 120.00180 * 359.97438 * 6 5 4 8 8 C 1.47527 * 119.99799 * 180.02562 * 6 5 4 9 9 C 1.39789 * 120.06957 * 0.24677 * 8 6 5 10 10 C 1.37609 * 119.93046 * 180.25592 * 9 8 6 11 11 C 1.39221 * 120.06859 * 359.47438 * 10 9 8 12 12 N 1.39051 * 119.92891 * 180.27773 * 11 10 9 13 13 C 1.46498 * 119.99579 * 179.97438 * 12 11 10 14 14 C 1.50708 * 109.47107 * 180.02562 * 13 12 11 15 15 C 1.37959 * 120.05781 * 254.68729 * 14 13 12 16 16 C 1.38388 * 120.11377 * 179.72096 * 15 14 13 17 17 C 1.38341 * 120.25013 * 0.55202 * 16 15 14 18 18 C 1.37996 * 120.12168 * 359.72072 * 17 16 15 19 19 C 1.39366 * 119.87486 * 0.02562 * 18 17 16 20 Xx 1.57002 * 120.12562 * 180.02562 * 19 18 17 21 20 O 1.41999 * 120.00485 * 226.60828 * 20 19 18 22 21 O 1.42006 * 119.99774 * 46.60158 * 20 19 18 23 22 C 1.39211 * 120.13662 * 0.29717 * 11 10 9 24 23 C 1.37608 * 120.07229 * 359.95906 * 23 11 10 25 24 H 1.08990 * 109.47134 * 240.00092 * 4 2 1 26 25 H 1.08999 * 109.46396 * 120.00207 * 4 2 1 27 26 H 0.96997 * 120.00506 * 359.97438 * 5 4 2 28 27 H 1.07999 * 120.03600 * 0.02562 * 9 8 6 29 28 H 1.08001 * 119.96342 * 179.75445 * 10 9 8 30 29 H 0.96997 * 120.00429 * 0.02562 * 12 11 10 31 30 H 1.09002 * 109.47720 * 299.99999 * 13 12 11 32 31 H 1.09001 * 109.46964 * 60.00462 * 13 12 11 33 32 H 1.07996 * 119.94329 * 359.97438 * 15 14 13 34 33 H 1.08006 * 119.87282 * 180.27771 * 16 15 14 35 34 H 1.08002 * 119.94628 * 179.75019 * 17 16 15 36 35 H 1.08002 * 120.06697 * 179.97438 * 18 17 16 37 36 H 0.96703 * 113.99560 * 5.56237 * 21 20 19 38 37 H 0.96699 * 113.99625 * 0.02562 * 22 20 19 39 38 H 1.08002 * 119.96887 * 179.97438 * 23 11 10 40 39 H 1.08006 * 120.03742 * 180.02562 * 24 23 11 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 1.4700 -3.6892 0.0004 7 8 2.6655 -3.9114 0.0000 8 6 0.5114 -4.8106 -0.0003 9 6 -0.8633 -4.5568 -0.0061 10 6 -1.7550 -5.6049 -0.0014 11 6 -1.2893 -6.9170 -0.0019 12 7 -2.1929 -7.9738 -0.0030 13 6 -1.7045 -9.3550 -0.0042 14 6 -2.8766 -10.3023 -0.0058 15 6 -3.2165 -10.9831 1.1449 16 6 -4.2961 -11.8489 1.1463 17 6 -5.0332 -12.0455 -0.0078 18 6 -4.6987 -11.3740 -1.1660 19 6 -3.6156 -10.4968 -1.1717 20 8 -1.8750 -9.6782 -2.9070 21 8 -4.2369 -9.0864 -3.2539 22 6 0.0791 -7.1729 -0.0010 23 6 0.9758 -6.1292 -0.0003 24 1 2.5993 -1.3624 0.8905 25 1 2.5994 -1.3631 -0.8894 26 1 0.0671 -2.2414 0.0004 27 1 -1.2252 -3.5393 -0.0105 28 1 -2.8171 -5.4095 -0.0019 29 1 -3.1465 -7.7966 -0.0038 30 1 -1.0987 -9.5256 -0.8942 31 1 -1.0991 -9.5270 0.8858 32 1 -2.6416 -10.8370 2.0474 33 1 -4.5615 -12.3765 2.0506 34 1 -5.8724 -12.7254 -0.0023 35 1 -5.2745 -11.5284 -2.0666 36 1 -1.2757 -10.2139 -2.3694 37 1 -5.1276 -9.1757 -2.8883 38 1 0.4374 -8.1918 -0.0010 39 1 2.0374 -6.3284 0.0000 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 REAL300018251241.mol2 40 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 23:38:37 Heat of formation + Delta-G solvation = 20.547855 kcal Electronic energy + Delta-G solvation = -26618.127969 eV Core-core repulsion = 22340.882373 eV Total energy + Delta-G solvation = -4277.245595 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.129 amu Computer time = 3.74 seconds Orbital eigenvalues (eV) -40.44593 -39.83491 -38.52657 -37.06102 -36.00953 -33.65740 -32.88730 -32.48475 -32.27334 -32.21630 -31.35058 -31.00402 -29.56798 -26.86525 -26.00236 -23.34630 -22.89089 -22.67524 -21.61620 -19.78926 -18.60899 -18.01529 -17.25248 -16.72376 -16.47917 -16.38242 -15.57213 -15.26927 -14.94766 -14.77864 -14.74219 -14.53704 -14.14358 -14.13138 -14.01888 -13.72181 -13.57905 -13.47862 -13.40107 -13.11486 -13.00254 -12.44661 -12.38458 -12.10978 -12.02060 -11.26665 -11.00456 -10.66613 -10.57623 -10.25233 -10.09066 -9.95694 -9.40890 -9.25149 -9.04360 -8.26897 -7.81497 -7.67874 -7.51509 -7.26235 -5.86426 -2.05313 0.06633 0.20419 1.14207 1.42276 2.49194 3.06016 3.25570 3.53396 3.71892 3.96205 4.00713 4.13156 4.18741 4.22311 4.42605 4.71023 4.75824 4.83601 4.85179 4.97675 5.22903 5.25094 5.35987 5.36836 5.38928 5.40030 5.42195 5.52847 5.62688 5.99206 6.07177 6.22739 6.37299 6.53341 6.57473 6.72085 6.81734 6.84857 6.96361 7.12449 7.19894 7.22036 8.34551 8.89440 10.37380 10.74514 Molecular weight = 316.13amu Principal moments of inertia in cm(-1) A = 0.023457 B = 0.002448 C = 0.002405 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1193.400229 B =11435.109556 C =11639.109227 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.491 3.509 3 O -0.688 6.688 4 C 0.050 3.950 5 N -0.694 5.694 6 C 0.546 3.454 7 O -0.562 6.562 8 C -0.164 4.164 9 C -0.040 4.040 10 C -0.185 4.185 11 C 0.232 3.768 12 N -0.693 5.693 13 C 0.154 3.846 14 C -0.112 4.112 15 C -0.069 4.069 16 C -0.121 4.121 17 C -0.080 4.080 18 C -0.123 4.123 19 C 0.177 3.823 20 O -0.549 6.549 21 O -0.566 6.566 22 C -0.195 4.195 23 C -0.018 4.018 24 H 0.067 0.933 25 H 0.067 0.933 26 H 0.407 0.593 27 H 0.136 0.864 28 H 0.129 0.871 29 H 0.405 0.595 30 H 0.096 0.904 31 H 0.087 0.913 32 H 0.155 0.845 33 H 0.147 0.853 34 H 0.153 0.847 35 H 0.157 0.843 36 H 0.314 0.686 37 H 0.315 0.685 38 H 0.127 0.873 39 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.105 -35.766 7.012 39.453 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 -0.609 6.609 2 C 0.326 3.674 3 O -0.603 6.603 4 C -0.076 4.076 5 N -0.347 5.347 6 C 0.333 3.667 7 O -0.443 6.443 8 C -0.168 4.168 9 C -0.059 4.059 10 C -0.206 4.206 11 C 0.126 3.874 12 N -0.328 5.328 13 C 0.030 3.970 14 C -0.113 4.113 15 C -0.087 4.087 16 C -0.138 4.138 17 C -0.098 4.098 18 C -0.141 4.141 19 C 0.157 3.843 20 O -0.368 6.368 21 O -0.382 6.382 22 C -0.217 4.217 23 C -0.037 4.037 24 H 0.086 0.914 25 H 0.086 0.914 26 H 0.246 0.754 27 H 0.154 0.846 28 H 0.147 0.853 29 H 0.241 0.759 30 H 0.114 0.886 31 H 0.105 0.895 32 H 0.172 0.828 33 H 0.164 0.836 34 H 0.170 0.830 35 H 0.174 0.826 36 H 0.147 0.853 37 H 0.146 0.854 38 H 0.145 0.855 39 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges -14.113 -35.119 6.054 38.330 hybrid contribution -0.740 -0.284 -0.130 0.803 sum -14.854 -35.403 5.924 38.847 Atomic orbital electron populations 1.90594 1.17754 1.89934 1.62588 1.18259 0.86504 0.86124 0.76562 1.90678 1.74038 1.33402 1.62197 1.22624 0.93607 0.89970 1.01407 1.45880 1.12047 1.04784 1.71993 1.18223 0.88040 0.83139 0.77267 1.90707 1.16309 1.85131 1.52156 1.20002 0.93451 0.94160 1.09213 1.21268 0.91915 0.99515 0.93249 1.20579 1.00172 0.90333 1.09564 1.17957 0.89647 0.87400 0.92359 1.44624 1.08144 1.02826 1.77249 1.20655 0.92824 0.79643 1.03884 1.20237 0.99873 1.01399 0.89778 1.21272 0.97120 0.94777 0.95570 1.21561 0.94833 0.98115 0.99335 1.21368 1.00001 0.98221 0.90181 1.21616 0.96364 0.95592 1.00501 1.30516 0.93416 0.88531 0.71881 1.94242 1.29226 1.72057 1.41312 1.94186 1.22789 1.79517 1.41744 1.20590 0.90752 0.99598 1.10767 1.21040 1.00276 0.90491 0.91939 0.91443 0.91448 0.75446 0.84628 0.85309 0.75947 0.88634 0.89526 0.82790 0.83567 0.82965 0.82560 0.85281 0.85374 0.85494 0.84456 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 O -0.69 -23.65 16.56 -20.23 -0.34 -23.99 16 2 C 0.49 16.14 8.12 36.01 0.29 16.43 16 3 O -0.69 -24.97 18.00 -20.23 -0.36 -25.33 16 4 C 0.05 1.36 6.23 -5.19 -0.03 1.32 16 5 N -0.69 -16.29 5.48 -62.54 -0.34 -16.64 16 6 C 0.55 11.78 7.76 -12.47 -0.10 11.68 16 7 O -0.56 -13.51 16.34 5.28 0.09 -13.43 16 8 C -0.16 -2.80 5.88 -104.95 -0.62 -3.42 16 9 C -0.04 -0.60 9.53 -39.23 -0.37 -0.97 16 10 C -0.18 -2.29 9.87 -39.45 -0.39 -2.68 16 11 C 0.23 2.60 6.65 -83.86 -0.56 2.04 16 12 N -0.69 -5.68 5.70 -59.81 -0.34 -6.02 16 13 C 0.15 0.90 4.71 -5.19 -0.02 0.87 16 14 C -0.11 -0.50 5.25 -104.29 -0.55 -1.05 16 15 C -0.07 -0.12 9.66 -39.63 -0.38 -0.51 16 16 C -0.12 -0.09 10.04 -39.49 -0.40 -0.49 16 17 C -0.08 -0.09 10.03 -39.63 -0.40 -0.49 16 18 C -0.12 -0.45 9.87 -39.25 -0.39 -0.83 16 19 C 0.18 1.16 8.94 -38.73 -0.35 0.81 16 20 O -0.55 -8.70 16.78 -57.73 -0.97 -9.67 16 21 O -0.57 -9.06 17.89 -57.73 -1.03 -10.10 16 22 C -0.20 -2.26 9.28 -39.45 -0.37 -2.63 16 23 C -0.02 -0.26 9.58 -39.23 -0.38 -0.63 16 24 H 0.07 1.77 8.14 -51.93 -0.42 1.35 16 25 H 0.07 1.79 8.14 -51.93 -0.42 1.37 16 26 H 0.41 9.25 5.45 -40.82 -0.22 9.02 16 27 H 0.14 2.03 6.39 -52.49 -0.34 1.69 16 28 H 0.13 1.31 8.06 -52.49 -0.42 0.89 16 29 H 0.41 3.01 8.47 -40.82 -0.35 2.67 16 30 H 0.10 0.69 4.71 -51.93 -0.24 0.44 16 31 H 0.09 0.31 7.74 -51.93 -0.40 -0.09 16 32 H 0.15 -0.02 8.00 -52.49 -0.42 -0.44 16 33 H 0.15 -0.22 8.06 -52.48 -0.42 -0.64 16 34 H 0.15 -0.21 8.06 -52.49 -0.42 -0.63 16 35 H 0.16 0.43 8.06 -52.49 -0.42 0.01 16 36 H 0.31 3.44 6.79 45.56 0.31 3.75 16 37 H 0.31 3.34 8.83 45.56 0.40 3.75 16 38 H 0.13 1.10 6.70 -52.49 -0.35 0.75 16 39 H 0.14 1.97 7.64 -52.48 -0.40 1.57 16 LS Contribution 347.38 15.07 5.23 5.23 Total: -1.00 -47.39 347.38 -7.61 -55.00 By element: Atomic # 1 Polarization: 30.01 SS G_CDS: -4.55 Total: 25.46 kcal Atomic # 6 Polarization: 24.46 SS G_CDS: -5.00 Total: 19.46 kcal Atomic # 7 Polarization: -21.97 SS G_CDS: -0.68 Total: -22.65 kcal Atomic # 8 Polarization: -79.89 SS G_CDS: -2.61 Total: -82.51 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -47.39 -7.61 -55.00 kcal The number of atoms in the molecule is 39 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. REAL300018251241.mol2 40 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 75.551 kcal (2) G-P(sol) polarization free energy of solvation -47.393 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 28.158 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.003 kcal (6) G-S(sol) free energy of system = (1) + (5) 20.548 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.74 seconds