Wall clock time and date at job start Mon Jan 13 2020 19:49:26 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 1.52993 * 1 3 3 C 1.50706 * 109.47081 * 2 1 4 4 O 1.21917 * 119.99804 * 359.97438 * 3 2 1 5 5 O 1.21924 * 119.99929 * 180.02562 * 3 2 1 6 6 C 1.50702 * 109.47473 * 119.99750 * 2 1 3 7 7 O 1.21277 * 120.00173 * 254.09318 * 6 2 1 8 8 N 1.34777 * 119.99849 * 74.08762 * 6 2 1 9 9 C 1.46501 * 119.99867 * 3.65232 * 8 6 2 10 10 C 1.46500 * 120.00034 * 183.64963 * 8 6 2 11 11 C 1.50696 * 109.47215 * 90.00226 * 10 8 6 12 12 C 1.38215 * 119.99757 * 270.27262 * 11 10 8 13 13 C 1.38257 * 120.00027 * 179.97438 * 12 11 10 14 14 C 1.38216 * 119.99833 * 359.97438 * 13 12 11 15 15 C 1.38257 * 120.00130 * 359.97438 * 14 13 12 16 Xx 1.80994 * 120.00054 * 179.97438 * 15 14 13 17 16 F 9.04460 * 61.96911 * 149.23740 * 2 1 3 18 17 F 1.61007 * 89.99941 * 314.99254 * 16 15 14 19 18 F 1.60998 * 90.00344 * 134.99513 * 16 15 14 20 19 F 1.60998 * 90.00218 * 44.99222 * 16 15 14 21 20 F 1.61005 * 90.00067 * 224.99546 * 16 15 14 22 21 C 1.38214 * 119.99955 * 359.80626 * 15 14 13 23 22 H 1.09008 * 109.47098 * 176.26473 * 1 2 3 24 23 H 1.09000 * 109.47007 * 296.25833 * 1 2 3 25 24 H 1.08996 * 109.47641 * 56.26472 * 1 2 3 26 25 H 1.09008 * 109.47515 * 240.00130 * 2 1 3 27 26 H 1.09001 * 109.47520 * 84.63937 * 9 8 6 28 27 H 1.09002 * 109.47055 * 204.64475 * 9 8 6 29 28 H 1.09002 * 109.47355 * 324.63700 * 9 8 6 30 29 H 1.08999 * 109.47163 * 210.00466 * 10 8 6 31 30 H 1.09001 * 109.46788 * 329.99427 * 10 8 6 32 31 H 1.07998 * 119.99884 * 359.97438 * 12 11 10 33 32 H 1.07997 * 119.99994 * 179.97438 * 13 12 11 34 33 H 1.08001 * 119.99958 * 179.97438 * 14 13 12 35 34 H 1.07997 * 119.99916 * 180.02562 * 22 15 14 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 2.0323 1.4209 0.0000 4 8 1.2400 2.3475 -0.0005 5 8 3.2310 1.6437 -0.0005 6 6 2.0324 -0.7103 1.2305 7 8 2.5059 -0.0734 2.1475 8 7 1.9553 -2.0534 1.3119 9 6 1.4575 -2.8289 0.1730 10 6 2.3694 -2.7379 2.5392 11 6 1.1881 -2.8660 3.4659 12 6 0.9174 -1.8676 4.3826 13 6 -0.1668 -1.9849 5.2325 14 6 -0.9802 -3.1003 5.1652 15 6 -0.7100 -4.0985 4.2475 16 9 -2.7206 -6.8603 4.0835 17 9 -1.7599 -5.6668 5.7662 18 9 -1.7897 -5.4523 2.5534 19 9 -3.0767 -4.6153 4.2349 20 9 -0.4730 -6.5039 4.0847 21 6 0.3711 -3.9792 3.3948 22 1 -0.3634 -1.0256 -0.0670 23 1 -0.3633 0.4547 0.9216 24 1 -0.3634 0.5707 -0.8546 25 1 1.8934 -0.5138 -0.8900 26 1 2.2745 -3.0169 -0.5236 27 1 1.0565 -3.7785 0.5275 28 1 0.6709 -2.2684 -0.3323 29 1 2.7468 -3.7302 2.2922 30 1 3.1548 -2.1621 3.0289 31 1 1.5527 -0.9959 4.4349 32 1 -0.3780 -1.2050 5.9491 33 1 -1.8268 -3.1922 5.8294 34 1 0.5819 -4.7587 2.6777 RHF calculation, no. of doubly occupied orbitals= 60 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300005947786.mol2 35 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 19:49:26 Heat of formation + Delta-G solvation = 245.169725 kcal Electronic energy + Delta-G solvation = -29318.544421 eV Core-core repulsion = 24034.034541 eV Total energy + Delta-G solvation = -5284.509880 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 314.095 amu Computer time = 12.21 seconds Orbital eigenvalues (eV) -43.80599 -43.46903 -42.65813 -42.53930 -41.97049 -40.72354 -39.45287 -36.95145 -35.49595 -33.16771 -32.31681 -31.79785 -31.32642 -27.71117 -26.21818 -23.86553 -23.37525 -22.10602 -19.76294 -17.61982 -17.45916 -16.89781 -16.23667 -15.94268 -15.75488 -15.02485 -14.48585 -14.28163 -14.20919 -14.07696 -13.95242 -13.84779 -13.55929 -13.49982 -13.32474 -13.14666 -12.82413 -12.70468 -12.63608 -12.60039 -12.52499 -12.49172 -12.30717 -12.21500 -12.02542 -11.97633 -11.86905 -11.56623 -11.45819 -11.11210 -10.68655 -10.58078 -10.10870 -10.03925 -9.84362 -9.12906 -8.70359 -7.64518 -7.52062 -7.17784 -4.32115 -3.46297 -2.34620 0.05138 0.13982 2.48658 3.07770 3.19858 3.50224 3.68473 4.08069 4.13631 4.26630 4.50093 4.75498 4.89825 5.02131 5.07093 5.15791 5.31717 5.38322 5.47806 5.53573 5.59926 5.67645 5.74022 5.93271 6.02770 6.14702 6.39904 6.65108 6.73933 6.88880 7.50243 8.59194 10.52151 10.89686 Molecular weight = 314.10amu Principal moments of inertia in cm(-1) A = 0.021780 B = 0.004008 C = 0.003921 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1285.260965 B = 6984.697764 C = 7139.302950 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.114 4.114 2 C -0.183 4.183 3 C 0.514 3.486 4 O -0.688 6.688 5 O -0.684 6.684 6 C 0.542 3.458 7 O -0.516 6.516 8 N -0.627 5.627 9 C 0.071 3.929 10 C 0.153 3.847 11 C -0.050 4.050 12 C -0.073 4.073 13 C -0.069 4.069 14 C -0.104 4.104 15 C 0.322 3.678 16 F -0.119 7.119 17 F -0.292 7.292 18 F -0.102 7.102 19 F -0.057 7.057 20 F -0.193 7.193 21 C -0.096 4.096 22 H 0.040 0.960 23 H 0.055 0.945 24 H 0.068 0.932 25 H 0.086 0.914 26 H 0.059 0.941 27 H 0.067 0.933 28 H 0.083 0.917 29 H 0.097 0.903 30 H 0.114 0.886 31 H 0.172 0.828 32 H 0.176 0.824 33 H 0.176 0.824 34 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.828 -14.215 8.234 17.122 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 -0.171 4.171 2 C -0.207 4.207 3 C 0.347 3.653 4 O -0.604 6.604 5 O -0.599 6.599 6 C 0.332 3.668 7 O -0.389 6.389 8 N -0.364 5.364 9 C -0.072 4.072 10 C 0.029 3.971 11 C -0.052 4.052 12 C -0.092 4.092 13 C -0.087 4.087 14 C -0.122 4.122 15 C 0.313 3.687 16 F -0.119 7.119 17 F -0.288 7.288 18 F -0.100 7.100 19 F -0.055 7.055 20 F -0.191 7.191 21 C -0.115 4.115 22 H 0.059 0.941 23 H 0.074 0.926 24 H 0.087 0.913 25 H 0.105 0.895 26 H 0.078 0.922 27 H 0.085 0.915 28 H 0.102 0.898 29 H 0.115 0.885 30 H 0.132 0.868 31 H 0.189 0.811 32 H 0.193 0.807 33 H 0.193 0.807 34 H 0.191 0.809 Dipole moment (debyes) X Y Z Total from point charges -4.396 -13.436 8.706 16.603 hybrid contribution -0.994 -1.722 -0.107 1.991 sum -5.390 -15.158 8.599 18.242 Atomic orbital electron populations 1.21442 0.93080 0.99101 1.03525 1.22840 0.97802 1.05110 0.94906 1.17590 0.86330 0.84824 0.76547 1.90629 1.61739 1.45496 1.62504 1.90647 1.20913 1.86586 1.61742 1.20882 0.76488 0.80164 0.89266 1.90627 1.42785 1.65148 1.40347 1.48164 1.67513 1.06817 1.13871 1.22008 1.00228 0.96095 0.88881 1.20425 0.91892 0.99806 0.84931 1.20813 0.96404 0.90308 0.97703 1.22039 0.96693 0.98806 0.91616 1.21545 0.92644 0.94347 1.00133 1.21894 1.02658 0.89413 0.98199 1.27210 0.82436 0.57723 1.01286 1.99973 1.48530 1.73847 1.89570 1.99937 1.44098 1.95012 1.89795 1.99938 1.81056 1.75706 1.53270 1.99932 1.70678 1.65724 1.69211 1.99914 1.36822 1.93168 1.89197 1.21637 0.89320 1.00069 1.00450 0.94103 0.92588 0.91315 0.89546 0.92207 0.91456 0.89836 0.88481 0.86793 0.81086 0.80661 0.80658 0.80859 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 322. 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 -0.11 -2.18 8.25 37.15 0.31 -1.88 16 2 C -0.18 -4.16 2.31 -92.92 -0.21 -4.37 16 3 C 0.51 16.31 6.79 36.01 0.24 16.55 16 4 O -0.69 -23.70 16.84 -20.22 -0.34 -24.04 16 5 O -0.68 -24.21 17.63 -23.84 -0.42 -24.63 16 6 C 0.54 10.88 6.81 -10.98 -0.07 10.81 16 7 O -0.52 -12.16 15.16 -2.31 -0.04 -12.19 16 8 N -0.63 -8.50 2.86 -182.95 -0.52 -9.02 16 9 C 0.07 0.73 9.85 59.85 0.59 1.32 16 10 C 0.15 1.50 5.53 -5.20 -0.03 1.47 16 11 C -0.05 -0.44 5.46 -104.62 -0.57 -1.01 16 12 C -0.07 -0.61 9.70 -39.58 -0.38 -0.99 16 13 C -0.07 -0.43 10.05 -39.58 -0.40 -0.83 16 14 C -0.10 -0.82 8.62 -39.58 -0.34 -1.16 16 15 C 0.32 3.36 4.82 -39.58 -0.19 3.17 16 16 F -0.12 -2.21 16.66 2.25 0.04 -2.17 16 17 F -0.29 -5.01 15.31 2.25 0.03 -4.97 16 18 F -0.10 -1.48 15.31 2.25 0.03 -1.44 16 19 F -0.06 -0.82 15.32 2.25 0.03 -0.79 16 20 F -0.19 -3.16 15.31 2.25 0.03 -3.12 16 21 C -0.10 -0.85 8.28 -39.58 -0.33 -1.18 16 22 H 0.04 0.59 5.82 -51.92 -0.30 0.29 16 23 H 0.05 1.14 8.14 -51.93 -0.42 0.71 16 24 H 0.07 1.36 8.00 -51.93 -0.42 0.95 16 25 H 0.09 1.77 7.47 -51.92 -0.39 1.38 16 26 H 0.06 0.57 8.14 -51.93 -0.42 0.15 16 27 H 0.07 0.49 8.03 -51.93 -0.42 0.08 16 28 H 0.08 0.92 4.57 -51.93 -0.24 0.68 16 29 H 0.10 0.64 8.02 -51.93 -0.42 0.23 16 30 H 0.11 1.23 7.32 -51.93 -0.38 0.85 16 31 H 0.17 1.59 7.74 -52.49 -0.41 1.18 16 32 H 0.18 0.56 8.06 -52.49 -0.42 0.13 16 33 H 0.18 1.21 7.40 -52.49 -0.39 0.82 16 34 H 0.17 1.34 7.40 -52.49 -0.39 0.95 16 LS Contribution 312.98 15.07 4.72 4.72 Total: -1.00 -44.55 312.98 -2.82 -47.37 By element: Atomic # 1 Polarization: 13.41 SS G_CDS: -5.01 Total: 8.40 kcal Atomic # 6 Polarization: 23.28 SS G_CDS: -1.39 Total: 21.89 kcal Atomic # 7 Polarization: -8.50 SS G_CDS: -0.52 Total: -9.02 kcal Atomic # 8 Polarization: -60.07 SS G_CDS: -0.80 Total: -60.87 kcal Atomic # 9 Polarization: -12.67 SS G_CDS: 0.18 Total: -12.49 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -44.55 -2.82 -47.37 kcal The number of atoms in the molecule is 34 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. REAL300005947786.mol2 35 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 292.544 kcal (2) G-P(sol) polarization free energy of solvation -44.550 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 247.994 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.825 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.375 kcal (6) G-S(sol) free energy of system = (1) + (5) 245.170 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.21 seconds