Wall clock time and date at job start Mon Jan 13 2020 18:50:56 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 1.21522 * 1 3 3 N 1.34777 * 119.99979 * 2 1 4 4 C 1.46505 * 119.99944 * 0.02562 * 3 2 1 5 5 C 1.50702 * 109.46864 * 85.00203 * 4 3 2 6 6 N 1.32503 * 126.60744 * 44.68891 * 5 4 3 7 7 N 1.28929 * 107.59595 * 179.87364 * 6 5 4 8 8 N 1.28767 * 109.00796 * 0.39329 * 7 6 5 9 9 N 1.28938 * 109.00659 * 359.75471 * 8 7 6 10 10 C 1.50698 * 109.47104 * 204.99948 * 4 3 2 11 11 C 1.38224 * 119.97411 * 139.99725 * 10 4 3 12 12 C 1.38255 * 120.06285 * 179.97438 * 11 10 4 13 13 C 1.38283 * 120.01294 * 359.97438 * 12 11 10 14 14 Cl 1.73591 * 120.02653 * 179.97438 * 13 12 11 15 15 C 1.38596 * 119.94876 * 0.02562 * 13 12 11 16 16 F 1.35102 * 120.02929 * 179.97438 * 15 13 12 17 17 C 1.38239 * 119.97701 * 319.72406 * 10 4 3 18 18 C 1.48095 * 120.00137 * 179.97438 * 2 1 3 19 19 C 1.39530 * 120.02231 * 0.02562 * 18 2 1 20 20 C 1.37883 * 119.97620 * 180.02562 * 19 18 2 21 21 C 1.39337 * 120.02025 * 0.02562 * 20 19 18 22 Xx 1.57007 * 119.97394 * 179.97438 * 21 20 19 23 22 O 1.41999 * 120.00120 * 0.02562 * 22 21 20 24 23 O 1.42000 * 119.99657 * 180.02562 * 22 21 20 25 24 C 1.39336 * 120.04931 * 0.24113 * 21 20 19 26 25 C 1.37880 * 120.02237 * 359.48124 * 25 21 20 27 26 H 0.97005 * 120.00221 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.46678 * 325.00150 * 4 3 2 29 28 H 1.07999 * 119.97134 * 0.02562 * 11 10 4 30 29 H 1.07994 * 119.99393 * 180.02562 * 12 11 10 31 30 H 1.08002 * 120.00496 * 359.97438 * 17 10 4 32 31 H 1.07992 * 120.01095 * 359.97438 * 19 18 2 33 32 H 1.07993 * 119.99173 * 180.02562 * 20 19 18 34 33 H 0.96692 * 114.00189 * 180.02562 * 23 22 21 35 34 H 0.96708 * 113.99780 * 179.97438 * 24 22 21 36 35 H 1.08004 * 119.99141 * 179.73885 * 25 21 20 37 36 H 1.07996 * 120.01150 * 180.25830 * 26 25 21 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 1.2152 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4360 0.0006 5 6 0.7988 2.8087 1.4162 6 7 1.5941 2.7483 2.4743 7 7 0.9174 3.1534 3.4942 8 7 -0.2745 3.4569 3.1130 9 7 -0.3736 3.2546 1.8434 10 6 2.0203 3.5150 -0.6000 11 6 1.4619 4.4573 -1.4431 12 6 2.2525 5.4483 -1.9946 13 6 3.6033 5.4981 -1.7027 14 17 4.5964 6.7418 -2.3956 15 6 4.1637 4.5535 -0.8574 16 9 5.4833 4.6003 -0.5716 17 6 3.3695 3.5651 -0.3028 18 6 1.9557 -1.2825 0.0006 19 6 1.2586 -2.4912 0.0006 20 6 1.9490 -3.6847 0.0016 21 6 3.3423 -3.6840 0.0033 22 8 3.4175 -6.2735 0.0045 23 8 5.5474 -5.0436 0.0073 24 6 4.0395 -2.4776 0.0089 25 6 3.3511 -1.2830 0.0020 26 1 2.8591 1.1672 0.0004 27 1 0.2457 2.3298 -0.5885 28 1 0.4068 4.4198 -1.6706 29 1 1.8149 6.1842 -2.6529 30 1 3.8041 2.8313 0.3599 31 1 0.1787 -2.4918 0.0006 32 1 1.4097 -4.6203 0.0012 33 1 3.9858 -7.0558 0.0062 34 1 5.9408 -5.9271 0.0087 35 1 5.1195 -2.4782 0.0144 36 1 3.8916 -0.3481 0.0022 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019764242.mol2 37 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 18:50:56 Heat of formation + Delta-G solvation = 141.897454 kcal Electronic energy + Delta-G solvation = -30707.862032 eV Core-core repulsion = 25791.259152 eV Total energy + Delta-G solvation = -4916.602880 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 363.067 amu Computer time = 3.44 seconds Orbital eigenvalues (eV) -49.01348 -41.32251 -40.71960 -39.55136 -38.61123 -36.80448 -35.27348 -32.58272 -32.17766 -31.91191 -31.56803 -30.91568 -30.84242 -30.66374 -29.55054 -26.28426 -24.01881 -23.45009 -23.04610 -22.13539 -21.00525 -20.63393 -19.69499 -18.90890 -17.46482 -16.84211 -16.53705 -16.29499 -15.85617 -15.65233 -15.48210 -15.42304 -15.25084 -14.67728 -14.53119 -14.41719 -14.09274 -14.06999 -14.00011 -13.71071 -13.45787 -13.33003 -13.12511 -12.94057 -12.23471 -12.11976 -12.01958 -11.60314 -11.48192 -11.06812 -10.39054 -10.33901 -10.22841 -10.17304 -10.09827 -9.98748 -9.51954 -9.15630 -9.07652 -8.96771 -8.67583 -8.54215 -8.49975 -7.87006 -5.43355 -2.21648 -0.17764 0.27451 0.78742 0.97554 1.85089 2.21275 2.75505 3.15684 3.31392 3.63856 3.84229 3.88214 4.01128 4.07930 4.16330 4.30338 4.40600 4.49575 4.71028 4.78153 4.97638 5.06333 5.09383 5.11954 5.26844 5.34691 5.39270 5.46552 5.54172 5.61338 5.69393 5.81872 5.89591 6.14300 6.35673 6.54279 7.13736 7.34232 7.37932 7.52336 7.81219 7.81965 8.01509 8.40717 11.17906 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.009020 B = 0.003010 C = 0.002493 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3103.455654 B = 9300.642186 C =11227.360024 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.509 6.509 2 C 0.563 3.437 3 N -0.702 5.702 4 C 0.304 3.696 5 C 0.036 3.964 6 N -0.372 5.372 7 N -0.192 5.192 8 N -0.191 5.191 9 N -0.367 5.367 10 C -0.041 4.041 11 C -0.097 4.097 12 C -0.081 4.081 13 C -0.076 4.076 14 Cl -0.057 7.057 15 C 0.111 3.889 16 F -0.127 7.127 17 C -0.124 4.124 18 C -0.112 4.112 19 C -0.017 4.017 20 C -0.113 4.113 21 C 0.339 3.661 22 O -0.672 6.672 23 O -0.672 6.672 24 C -0.112 4.112 25 C -0.043 4.043 26 H 0.398 0.602 27 H 0.115 0.885 28 H 0.145 0.855 29 H 0.145 0.855 30 H 0.146 0.854 31 H 0.181 0.819 32 H 0.179 0.821 33 H 0.333 0.667 34 H 0.333 0.667 35 H 0.180 0.820 36 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.566 -2.157 -13.837 15.467 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 -0.384 6.384 2 C 0.348 3.652 3 N -0.354 5.354 4 C 0.197 3.803 5 C -0.246 4.246 6 N -0.238 5.238 7 N -0.183 5.183 8 N -0.182 5.182 9 N -0.232 5.232 10 C -0.043 4.043 11 C -0.116 4.116 12 C -0.100 4.100 13 C -0.104 4.104 14 Cl -0.028 7.028 15 C 0.091 3.909 16 F -0.106 7.106 17 C -0.143 4.143 18 C -0.115 4.115 19 C -0.036 4.036 20 C -0.131 4.131 21 C 0.329 3.671 22 O -0.501 6.501 23 O -0.501 6.501 24 C -0.130 4.130 25 C -0.061 4.061 26 H 0.235 0.765 27 H 0.133 0.867 28 H 0.163 0.837 29 H 0.163 0.837 30 H 0.164 0.836 31 H 0.198 0.802 32 H 0.197 0.803 33 H 0.168 0.832 34 H 0.168 0.832 35 H 0.197 0.803 36 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 4.795 -0.457 -12.823 13.698 hybrid contribution 2.304 -2.022 -0.518 3.109 sum 7.099 -2.479 -13.342 15.315 Atomic orbital electron populations 1.90866 1.12678 1.86844 1.48039 1.17754 0.87245 0.82843 0.77402 1.45820 1.10119 1.05139 1.74276 1.17370 0.93269 0.78993 0.90707 1.25231 0.91594 1.11910 0.95880 1.74686 1.30664 1.21821 0.96656 1.77952 1.00407 1.17369 1.22618 1.77984 1.14781 1.21484 1.03994 1.74797 1.22882 1.19708 1.05854 1.19790 0.92851 0.96840 0.94781 1.21066 1.00842 0.93619 0.96107 1.20919 0.90409 0.98836 0.99796 1.20981 0.93330 0.94168 1.01893 1.98374 1.69515 1.51736 1.83160 1.17280 0.78663 0.96588 0.98390 1.91537 1.31082 1.95937 1.92008 1.20905 0.93656 0.99209 1.00557 1.20588 0.93755 0.95344 1.01832 1.21399 1.01683 0.86249 0.94254 1.21650 0.89292 1.01017 1.01093 1.28759 0.80265 0.54524 1.03568 1.93502 1.29773 1.26883 1.99983 1.93500 1.32237 1.24360 1.99984 1.21558 1.05128 0.85287 1.00992 1.21435 0.92547 0.95469 0.96699 0.76537 0.86683 0.83687 0.83727 0.83600 0.80180 0.80346 0.83239 0.83214 0.80333 0.81391 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.51 -9.18 16.00 5.35 0.09 -9.09 16 2 C 0.56 7.91 7.74 -12.22 -0.09 7.82 16 3 N -0.70 -9.65 4.96 -56.93 -0.28 -9.93 16 4 C 0.30 5.21 2.71 -70.23 -0.19 5.02 16 5 C 0.04 0.86 7.16 -155.99 -1.12 -0.26 16 6 N -0.37 -9.74 12.45 32.58 0.41 -9.33 16 7 N -0.19 -5.63 13.46 60.35 0.81 -4.82 16 8 N -0.19 -5.68 13.46 60.35 0.81 -4.87 16 9 N -0.37 -10.14 12.45 32.58 0.41 -9.73 16 10 C -0.04 -0.59 4.94 -104.63 -0.52 -1.11 16 11 C -0.10 -1.22 9.67 -39.58 -0.38 -1.61 16 12 C -0.08 -0.91 9.83 -39.56 -0.39 -1.30 16 13 C -0.08 -0.95 6.33 -39.43 -0.25 -1.20 16 14 Cl -0.06 -0.65 28.62 -51.86 -1.48 -2.14 16 15 C 0.11 1.50 7.28 -39.39 -0.29 1.21 16 16 F -0.13 -1.75 16.84 2.25 0.04 -1.71 16 17 C -0.12 -1.70 9.02 -39.52 -0.36 -2.06 16 18 C -0.11 -1.11 5.88 -104.89 -0.62 -1.72 16 19 C -0.02 -0.15 9.58 -39.23 -0.38 -0.53 16 20 C -0.11 -0.98 9.74 -39.30 -0.38 -1.36 16 21 C 0.34 3.60 9.79 -38.76 -0.38 3.22 16 22 O -0.67 -11.00 17.23 -57.73 -0.99 -11.99 16 23 O -0.67 -10.94 17.23 -57.73 -0.99 -11.94 16 24 C -0.11 -0.92 9.74 -39.30 -0.38 -1.30 16 25 C -0.04 -0.32 9.53 -39.23 -0.37 -0.69 16 26 H 0.40 4.18 4.91 -40.82 -0.20 3.98 16 27 H 0.12 1.98 7.44 -51.93 -0.39 1.60 16 28 H 0.15 1.59 8.03 -52.49 -0.42 1.17 16 29 H 0.14 1.25 8.06 -52.49 -0.42 0.82 16 30 H 0.15 1.87 6.93 -52.49 -0.36 1.51 16 31 H 0.18 1.43 7.64 -52.49 -0.40 1.03 16 32 H 0.18 1.42 7.75 -52.49 -0.41 1.01 16 33 H 0.33 4.48 8.90 45.56 0.41 4.89 16 34 H 0.33 4.47 8.90 45.56 0.41 4.88 16 35 H 0.18 1.33 7.75 -52.48 -0.41 0.92 16 36 H 0.17 0.81 6.39 -52.49 -0.34 0.48 16 LS Contribution 354.33 15.07 5.34 5.34 Total: -1.00 -39.32 354.33 -4.48 -43.80 By element: Atomic # 1 Polarization: 24.83 SS G_CDS: -2.53 Total: 22.29 kcal Atomic # 6 Polarization: 10.22 SS G_CDS: -6.09 Total: 4.13 kcal Atomic # 7 Polarization: -40.84 SS G_CDS: 2.15 Total: -38.69 kcal Atomic # 8 Polarization: -31.12 SS G_CDS: -1.90 Total: -33.02 kcal Atomic # 9 Polarization: -1.75 SS G_CDS: 0.04 Total: -1.71 kcal Atomic # 17 Polarization: -0.65 SS G_CDS: -1.48 Total: -2.14 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -39.32 -4.48 -43.80 kcal The number of atoms in the molecule is 36 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. REAL300019764242.mol2 37 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 185.698 kcal (2) G-P(sol) polarization free energy of solvation -39.316 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 146.382 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.485 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.800 kcal (6) G-S(sol) free energy of system = (1) + (5) 141.897 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.44 seconds