Wall clock time and date at job start Mon Jan 13 2020 18:00:28 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 1.21566 * 1 3 3 C 1.47715 * 119.99777 * 2 1 4 4 C 1.39289 * 120.10677 * 185.70304 * 3 2 1 5 5 C 1.39148 * 119.75488 * 180.02562 * 4 3 2 6 Xx 1.57004 * 120.01099 * 180.02562 * 5 4 3 7 6 O 1.42006 * 119.99698 * 0.02562 * 6 5 4 8 7 O 1.41997 * 119.99958 * 179.97438 * 6 5 4 9 8 C 1.39610 * 119.97356 * 359.97438 * 5 4 3 10 9 C 1.37896 * 120.22117 * 0.02562 * 9 5 4 11 10 C 1.38484 * 120.24017 * 359.71658 * 10 9 5 12 11 F 1.35100 * 119.98798 * 180.29972 * 11 10 9 13 12 N 1.34770 * 120.00125 * 179.97438 * 2 1 3 14 13 C 1.47432 * 125.64985 * 2.68811 * 13 2 1 15 14 C 1.54906 * 104.83105 * 155.91404 * 14 13 2 16 15 C 1.55155 * 101.58456 * 37.01228 * 15 14 13 17 16 C 1.47024 * 125.65153 * 182.74044 * 13 2 1 18 17 C 1.50702 * 109.88047 * 61.59627 * 17 13 2 19 18 N 1.32100 * 126.53496 * 29.38785 * 18 17 13 20 19 N 1.28946 * 107.63819 * 179.86951 * 19 18 17 21 20 N 1.28777 * 108.89288 * 0.40026 * 20 19 18 22 21 N 1.28942 * 108.89735 * 359.74744 * 21 20 19 23 22 H 1.08000 * 120.11869 * 359.97412 * 4 3 2 24 23 H 0.96700 * 113.99392 * 180.02562 * 7 6 5 25 24 H 0.96703 * 114.00040 * 180.02562 * 8 6 5 26 25 H 1.08000 * 119.89030 * 180.02562 * 9 5 4 27 26 H 1.08000 * 119.87845 * 180.02562 * 10 9 5 28 27 H 1.09008 * 110.36420 * 37.07767 * 14 13 2 29 28 H 1.08990 * 110.46120 * 274.80315 * 14 13 2 30 29 H 1.09002 * 111.00385 * 278.93217 * 15 14 13 31 30 H 1.08998 * 111.03446 * 155.10108 * 15 14 13 32 31 H 1.09000 * 110.72161 * 206.13308 * 16 15 14 33 32 H 1.08993 * 110.71944 * 82.86088 * 16 15 14 34 33 H 1.09006 * 110.00864 * 300.50565 * 17 13 2 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 1.2157 0.0000 0.0000 3 6 1.9542 1.2793 0.0000 4 6 3.3419 1.2849 -0.1197 5 6 4.0303 2.4942 -0.1184 6 8 6.3068 1.2854 -0.3779 7 8 6.2966 3.7418 -0.2527 8 6 3.3294 3.6956 0.0022 9 6 1.9556 3.6888 0.1207 10 6 1.2609 2.4908 0.1150 11 9 -0.0855 2.4904 0.2254 12 7 1.8895 -1.1671 0.0005 13 6 1.2828 -2.5097 -0.0551 14 6 2.3892 -3.4207 -0.6428 15 6 3.6640 -2.8230 0.0090 16 6 3.3514 -1.3125 0.0577 17 6 3.8754 -0.7218 1.3413 18 7 3.2321 -0.6468 2.4927 19 7 4.0179 -0.0793 3.3430 20 7 5.1276 0.2096 2.7570 21 7 5.0634 -0.1752 1.5280 22 1 3.8816 0.3541 -0.2125 23 1 7.2645 1.3946 -0.4551 24 1 7.2551 3.6491 -0.3410 25 1 3.8650 4.6334 0.0028 26 1 1.4189 4.6215 0.2133 27 1 0.4094 -2.5045 -0.7073 28 1 1.0069 -2.8448 0.9447 29 1 2.4291 -3.3359 -1.7288 30 1 2.2445 -4.4575 -0.3392 31 1 4.5403 -3.0158 -0.6099 32 1 3.8056 -3.2201 1.0141 33 1 3.8097 -0.8115 -0.7950 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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). 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 REAL300019672468.mol2 34 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 18:00:28 Heat of formation + Delta-G solvation = 174.007532 kcal Electronic energy + Delta-G solvation = -26783.537391 eV Core-core repulsion = 22612.805123 eV Total energy + Delta-G solvation = -4170.732268 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.106 amu Computer time = 2.65 seconds Orbital eigenvalues (eV) -49.06465 -41.58538 -40.23925 -38.60076 -37.27049 -32.95901 -31.60599 -31.31985 -30.88948 -30.61077 -30.55815 -30.07115 -27.63098 -25.08783 -23.07089 -22.82772 -21.08613 -20.92851 -20.42023 -19.00434 -17.54602 -17.20882 -16.66897 -16.22521 -15.76937 -15.25651 -14.97111 -14.55883 -14.27407 -13.92854 -13.81554 -13.62888 -13.51462 -13.31254 -13.03603 -12.83000 -12.63439 -12.37518 -12.15340 -11.69000 -11.13396 -10.99558 -10.58471 -10.19157 -9.90807 -9.80865 -9.65210 -9.40587 -9.18520 -9.07787 -8.49089 -8.42386 -8.39981 -8.28462 -7.75076 -4.66679 -1.57153 0.29874 0.65744 2.57767 2.90635 3.42757 3.78217 3.96447 4.19487 4.28523 4.44251 4.47896 4.55991 4.71364 4.84153 5.01891 5.05551 5.22017 5.27390 5.39213 5.50856 5.55067 5.65751 5.81289 5.87483 5.95977 6.03149 6.08997 6.13182 6.27044 6.45316 7.14580 7.62235 7.81054 7.86880 7.90625 8.17590 8.21613 8.48859 11.25968 Molecular weight = 293.11amu Principal moments of inertia in cm(-1) A = 0.012491 B = 0.010062 C = 0.007037 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2241.032569 B = 2782.185004 C = 3977.779102 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.524 6.524 2 C 0.595 3.405 3 C -0.130 4.130 4 C -0.080 4.080 5 C 0.287 3.713 6 O -0.532 6.532 7 O -0.720 6.720 8 C -0.059 4.059 9 C -0.138 4.138 10 C 0.165 3.835 11 F -0.098 7.098 12 N -0.589 5.589 13 C 0.112 3.888 14 C -0.133 4.133 15 C -0.116 4.116 16 C 0.226 3.774 17 C 0.004 3.996 18 N -0.366 5.366 19 N -0.197 5.197 20 N -0.184 5.184 21 N -0.342 5.342 22 H 0.229 0.771 23 H 0.333 0.667 24 H 0.320 0.680 25 H 0.177 0.823 26 H 0.177 0.823 27 H 0.081 0.919 28 H 0.075 0.925 29 H 0.077 0.923 30 H 0.086 0.914 31 H 0.086 0.914 32 H 0.083 0.917 33 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.768 -0.660 -10.310 11.832 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 -0.402 6.402 2 C 0.384 3.616 3 C -0.134 4.134 4 C -0.097 4.097 5 C 0.274 3.726 6 O -0.359 6.359 7 O -0.547 6.547 8 C -0.078 4.078 9 C -0.157 4.157 10 C 0.144 3.856 11 F -0.076 7.076 12 N -0.321 5.321 13 C -0.010 4.010 14 C -0.171 4.171 15 C -0.155 4.155 16 C 0.119 3.881 17 C -0.277 4.277 18 N -0.232 5.232 19 N -0.188 5.188 20 N -0.175 5.175 21 N -0.208 5.208 22 H 0.244 0.756 23 H 0.168 0.832 24 H 0.153 0.847 25 H 0.195 0.805 26 H 0.194 0.806 27 H 0.099 0.901 28 H 0.093 0.907 29 H 0.096 0.904 30 H 0.105 0.895 31 H 0.105 0.895 32 H 0.101 0.899 33 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -7.605 -0.195 -9.216 11.950 hybrid contribution 1.915 -0.212 -0.546 2.002 sum -5.690 -0.407 -9.762 11.307 Atomic orbital electron populations 1.90821 1.12076 1.86404 1.50893 1.16969 0.86105 0.81755 0.76800 1.19790 0.89749 0.94518 1.09342 1.23453 0.90634 1.03353 0.92282 1.28371 0.46912 0.91980 1.05386 1.93675 1.23099 1.19574 1.99520 1.93555 1.21895 1.39914 1.99325 1.21414 0.90707 0.99568 0.96066 1.20928 0.90267 0.98400 1.06077 1.17883 0.78508 0.92579 0.96595 1.91640 1.26914 1.97087 1.91942 1.48108 1.07101 1.05604 1.71259 1.22247 0.96398 0.80595 1.01789 1.22828 0.94476 0.99280 1.00509 1.22658 0.97978 0.92277 1.02608 1.19847 0.79230 0.96601 0.92406 1.25300 0.94317 1.11414 0.96637 1.74686 1.29524 1.19761 0.99228 1.78049 0.99017 1.16287 1.25437 1.78064 1.18549 1.21239 0.99677 1.74983 1.18151 1.15519 1.12157 0.75602 0.83186 0.84674 0.80543 0.80567 0.90085 0.90654 0.90430 0.89504 0.89536 0.89875 0.88822 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 -0.52 -11.11 15.63 5.31 0.08 -11.03 16 2 C 0.60 11.82 7.63 -12.39 -0.09 11.72 16 3 C -0.13 -2.45 5.72 -104.95 -0.60 -3.05 16 4 C -0.08 -1.59 6.46 -38.85 -0.25 -1.84 16 5 C 0.29 5.64 9.79 -38.73 -0.38 5.26 16 6 O -0.53 -12.15 15.47 -57.73 -0.89 -13.04 16 7 O -0.72 -16.58 17.23 -57.73 -0.99 -17.57 16 8 C -0.06 -0.90 9.74 -39.19 -0.38 -1.29 16 9 C -0.14 -1.79 10.00 -39.62 -0.40 -2.19 16 10 C 0.17 2.69 7.29 -38.81 -0.28 2.41 16 11 F -0.10 -1.64 15.55 2.25 0.04 -1.61 16 12 N -0.59 -10.75 2.96 -168.34 -0.50 -11.24 16 13 C 0.11 1.64 6.90 -2.53 -0.02 1.62 16 14 C -0.13 -1.54 7.08 -24.59 -0.17 -1.71 16 15 C -0.12 -1.77 6.47 -24.90 -0.16 -1.93 16 16 C 0.23 4.25 2.67 -68.10 -0.18 4.07 16 17 C 0.00 0.10 4.09 -156.72 -0.64 -0.54 16 18 N -0.37 -10.08 12.30 32.44 0.40 -9.68 16 19 N -0.20 -5.88 13.47 60.35 0.81 -5.07 16 20 N -0.18 -5.49 13.47 60.35 0.81 -4.67 16 21 N -0.34 -9.23 9.50 32.44 0.31 -8.92 16 22 H 0.23 4.80 1.48 -56.33 -0.08 4.71 16 23 H 0.33 6.48 8.90 45.56 0.41 6.88 16 24 H 0.32 6.43 8.90 45.56 0.41 6.84 16 25 H 0.18 2.38 7.76 -52.49 -0.41 1.97 16 26 H 0.18 1.49 8.06 -52.49 -0.42 1.07 16 27 H 0.08 1.07 8.07 -51.92 -0.42 0.66 16 28 H 0.08 1.17 8.14 -51.93 -0.42 0.75 16 29 H 0.08 0.76 8.14 -51.93 -0.42 0.34 16 30 H 0.09 0.82 8.14 -51.93 -0.42 0.40 16 31 H 0.09 1.15 8.14 -51.93 -0.42 0.72 16 32 H 0.08 1.44 7.84 -51.93 -0.41 1.03 16 33 H 0.09 1.69 6.05 -51.93 -0.31 1.37 16 LS Contribution 289.05 15.07 4.36 4.36 Total: -1.00 -37.14 289.05 -2.07 -39.21 By element: Atomic # 1 Polarization: 29.67 SS G_CDS: -2.93 Total: 26.74 kcal Atomic # 6 Polarization: 16.10 SS G_CDS: -3.56 Total: 12.54 kcal Atomic # 7 Polarization: -41.43 SS G_CDS: 1.83 Total: -39.60 kcal Atomic # 8 Polarization: -39.84 SS G_CDS: -1.80 Total: -41.64 kcal Atomic # 9 Polarization: -1.64 SS G_CDS: 0.04 Total: -1.61 kcal Total LS contribution 4.36 Total: 4.36 kcal Total: -37.14 -2.07 -39.21 kcal The number of atoms in the molecule is 33 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. REAL300019672468.mol2 34 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 213.221 kcal (2) G-P(sol) polarization free energy of solvation -37.139 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 176.082 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.075 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.214 kcal (6) G-S(sol) free energy of system = (1) + (5) 174.008 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.65 seconds