Wall clock time and date at job start Mon Jan 13 2020 19:56:58 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 1.21556 * 1 3 3 C 1.47845 * 119.99989 * 2 1 4 4 C 1.39577 * 120.14422 * 221.31115 * 3 2 1 5 5 C 1.37952 * 119.85415 * 180.02562 * 4 3 2 6 6 C 1.38362 * 120.14610 * 0.02562 * 5 4 3 7 Xx 1.80997 * 119.85764 * 180.02562 * 6 5 4 8 7 F 7.66761 * 120.00375 * 0.02562 * 2 1 3 9 8 F 1.60998 * 90.00197 * 135.00276 * 7 6 5 10 9 F 1.60998 * 89.99803 * 315.00276 * 7 6 5 11 10 F 1.60997 * 90.00072 * 225.00079 * 7 6 5 12 11 F 1.61006 * 89.99943 * 45.00198 * 7 6 5 13 12 C 1.38359 * 120.28983 * 359.97438 * 6 5 4 14 13 C 1.37966 * 120.14718 * 359.72156 * 13 6 5 15 14 N 1.34785 * 119.99912 * 179.72069 * 2 1 3 16 15 C 1.46923 * 120.62707 * 6.11664 * 15 2 1 17 16 C 1.53198 * 108.77023 * 233.58026 * 16 15 2 18 17 C 1.53035 * 109.31373 * 305.36549 * 17 16 15 19 18 C 1.53039 * 109.53505 * 61.37049 * 18 17 16 20 19 C 1.53006 * 109.49633 * 178.68406 * 19 18 17 21 20 C 1.50696 * 109.47133 * 184.99750 * 20 19 18 22 21 N 1.32105 * 126.53563 * 270.30853 * 21 20 19 23 22 N 1.28943 * 107.64317 * 179.97438 * 22 21 20 24 23 N 1.28783 * 108.89385 * 0.02562 * 23 22 21 25 24 N 1.28944 * 108.89329 * 359.75124 * 24 23 22 26 25 C 1.46923 * 120.62793 * 185.83221 * 15 2 1 27 26 H 1.08000 * 120.07364 * 359.97220 * 4 3 2 28 27 H 1.07997 * 119.92972 * 179.97438 * 5 4 3 29 28 H 1.08006 * 119.92929 * 179.97438 * 13 6 5 30 29 H 1.07993 * 120.07297 * 179.97438 * 14 13 6 31 30 H 1.08993 * 109.59010 * 353.36949 * 16 15 2 32 31 H 1.09003 * 109.58848 * 113.79833 * 16 15 2 33 32 H 1.08997 * 109.49395 * 65.32100 * 17 16 15 34 33 H 1.08999 * 109.49077 * 185.41374 * 17 16 15 35 34 H 1.09003 * 109.45621 * 181.38652 * 18 17 16 36 35 H 1.08992 * 109.46424 * 301.34612 * 18 17 16 37 36 H 1.09002 * 109.50503 * 58.61420 * 19 18 17 38 37 H 1.09010 * 109.46741 * 304.99454 * 20 19 18 39 38 H 1.08998 * 109.47373 * 64.99372 * 20 19 18 40 39 H 1.09000 * 109.88132 * 246.19344 * 26 15 2 41 40 H 1.08996 * 109.52333 * 6.76382 * 26 15 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 1.2156 0.0000 0.0000 3 6 1.9548 1.2804 0.0000 4 6 3.0904 1.4341 -0.7968 5 6 3.7759 2.6312 -0.7918 6 6 3.3403 3.6781 0.0012 7 9 5.0498 6.6401 0.0030 8 9 2.8538 6.0489 -0.1009 9 9 5.6368 4.4422 0.1033 10 9 4.1568 5.2966 1.6079 11 9 4.3337 5.1945 -1.6056 12 6 2.2154 3.5323 0.7933 13 6 1.5171 2.3424 0.7929 14 7 1.8895 -1.1673 0.0057 15 6 1.1750 -2.4446 -0.1228 16 6 1.5759 -3.3532 1.0438 17 6 3.1000 -3.4864 1.0810 18 6 3.7288 -2.1089 1.3035 19 6 5.2509 -2.2477 1.3733 20 6 5.8619 -0.9130 1.7141 21 7 6.2441 0.0184 0.8588 22 7 6.7133 1.0068 1.5411 23 7 6.6365 0.7219 2.7947 24 7 6.1128 -0.4491 2.9254 25 6 3.3529 -1.1860 0.1343 26 1 3.4322 0.6173 -1.4153 27 1 4.6550 2.7513 -1.4075 28 1 1.8808 4.3531 1.4104 29 1 0.6394 2.2298 1.4119 30 1 0.1001 -2.2666 -0.0946 31 1 1.4441 -2.9206 -1.0658 32 1 1.2256 -2.9189 1.9801 33 1 1.1278 -4.3376 0.9087 34 1 3.3865 -4.1521 1.8952 35 1 3.4518 -3.8976 0.1350 36 1 3.3587 -1.6865 2.2377 37 1 5.5146 -2.9748 2.1416 38 1 5.6297 -2.5850 0.4086 39 1 3.8011 -1.5610 -0.7859 40 1 3.7140 -0.1773 0.3344 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300019884351.mol2 41 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 19:56:58 Heat of formation + Delta-G solvation = 421.358786 kcal Electronic energy + Delta-G solvation = -36888.338915 eV Core-core repulsion = 31135.838627 eV Total energy + Delta-G solvation = -5752.500287 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 364.124 amu Computer time = 9.63 seconds Orbital eigenvalues (eV) -42.99117 -42.94566 -42.44598 -42.37191 -41.94616 -41.26451 -40.99250 -39.30522 -37.76277 -34.03109 -33.11412 -31.99514 -31.24675 -30.59102 -29.53129 -26.23292 -26.03227 -23.75994 -23.54651 -22.30603 -20.81123 -20.66668 -19.67178 -19.34227 -17.81846 -16.86691 -16.08076 -15.80277 -15.36140 -15.18817 -14.81935 -14.60186 -14.39383 -14.17447 -13.99536 -13.93364 -13.77237 -13.43163 -13.40103 -13.16497 -13.06645 -12.89153 -12.83775 -12.74614 -12.55386 -12.48446 -12.30677 -12.14275 -11.93895 -11.87990 -11.79847 -11.73031 -11.69128 -11.23405 -10.93628 -10.91465 -10.70692 -10.64029 -10.61063 -10.28560 -9.96972 -9.90546 -9.68650 -9.54269 -8.92710 -8.85753 -8.40480 -8.37026 -7.68220 -3.69281 -3.34737 -2.06437 -0.05667 0.39929 2.15231 2.54548 2.94362 3.67564 3.88638 3.90420 4.21491 4.22786 4.28238 4.52062 4.66888 4.78394 4.79877 4.86102 4.92654 5.12136 5.17412 5.21702 5.28681 5.32602 5.44462 5.50843 5.55799 5.65023 5.68122 5.74715 5.83935 5.85784 5.89307 6.06107 6.14689 6.28223 6.29773 6.52274 7.05213 7.45662 7.73808 7.97121 8.05533 8.56317 11.33580 Molecular weight = 364.12amu Principal moments of inertia in cm(-1) A = 0.010525 B = 0.004441 C = 0.003425 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2659.680923 B = 6303.387842 C = 8172.541094 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.529 6.529 2 C 0.567 3.433 3 C -0.116 4.116 4 C -0.030 4.030 5 C -0.099 4.099 6 C 0.387 3.613 7 F -0.028 7.028 8 F -0.263 7.263 9 F -0.153 7.153 10 F -0.177 7.177 11 F -0.143 7.143 12 C -0.114 4.114 13 C -0.023 4.023 14 N -0.598 5.598 15 C 0.111 3.889 16 C -0.134 4.134 17 C -0.116 4.116 18 C -0.090 4.090 19 C 0.004 3.996 20 C 0.048 3.952 21 N -0.392 5.392 22 N -0.191 5.191 23 N -0.197 5.197 24 N -0.389 5.389 25 C 0.098 3.902 26 H 0.179 0.821 27 H 0.185 0.815 28 H 0.183 0.817 29 H 0.178 0.822 30 H 0.093 0.907 31 H 0.073 0.927 32 H 0.067 0.933 33 H 0.076 0.924 34 H 0.069 0.931 35 H 0.066 0.934 36 H 0.076 0.924 37 H 0.072 0.928 38 H 0.069 0.931 39 H 0.079 0.921 40 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.066 -7.047 -7.412 16.593 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 -0.406 6.406 2 C 0.354 3.646 3 C -0.119 4.119 4 C -0.048 4.048 5 C -0.116 4.116 6 C 0.380 3.620 7 F -0.028 7.028 8 F -0.260 7.260 9 F -0.150 7.150 10 F -0.175 7.175 11 F -0.142 7.142 12 C -0.132 4.132 13 C -0.042 4.042 14 N -0.330 5.330 15 C -0.011 4.011 16 C -0.172 4.172 17 C -0.154 4.154 18 C -0.110 4.110 19 C -0.038 4.038 20 C -0.234 4.234 21 N -0.257 5.257 22 N -0.183 5.183 23 N -0.188 5.188 24 N -0.254 5.254 25 C -0.023 4.023 26 H 0.196 0.804 27 H 0.202 0.798 28 H 0.200 0.800 29 H 0.195 0.805 30 H 0.112 0.888 31 H 0.091 0.909 32 H 0.086 0.914 33 H 0.095 0.905 34 H 0.088 0.912 35 H 0.085 0.915 36 H 0.094 0.906 37 H 0.090 0.910 38 H 0.087 0.913 39 H 0.097 0.903 40 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges -13.262 -6.087 -7.153 16.251 hybrid contribution 0.709 0.400 -0.023 0.815 sum -12.552 -5.687 -7.176 15.537 Atomic orbital electron populations 1.90813 1.12673 1.86944 1.50207 1.17816 0.86773 0.82976 0.77020 1.20446 0.96357 0.96047 0.99018 1.21607 0.91521 0.93440 0.98213 1.21690 1.03414 0.86839 0.99696 1.26851 0.82191 0.52383 1.00601 1.99965 1.80454 1.51215 1.71179 1.99924 1.68000 1.84534 1.73534 1.99933 1.64560 1.84089 1.66412 1.99917 1.87443 1.56305 1.73847 1.99954 1.39694 1.77152 1.97395 1.21656 0.92082 0.99830 0.99596 1.21282 0.98597 0.86853 0.97443 1.48129 1.08591 1.05550 1.70747 1.21706 0.98152 0.82560 0.98639 1.21914 0.96856 0.99558 0.98852 1.21618 0.94336 0.96953 1.02449 1.21522 0.96179 0.94900 0.98429 1.19378 0.91485 0.91693 1.01202 1.25193 1.09725 0.99565 0.88957 1.74565 1.18914 1.00534 1.31730 1.78005 1.20185 1.21024 0.99066 1.78018 1.18788 1.08291 1.13729 1.74650 1.19001 1.06842 1.24882 1.22440 0.77220 1.03292 0.99392 0.80393 0.79826 0.79983 0.80478 0.88841 0.90918 0.91376 0.90542 0.91204 0.91525 0.90569 0.90960 0.91271 0.90258 0.88072 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 145. 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 -0.53 -7.60 16.36 5.32 0.09 -7.52 16 2 C 0.57 7.05 7.31 -12.33 -0.09 6.96 16 3 C -0.12 -1.36 5.08 -104.97 -0.53 -1.89 16 4 C -0.03 -0.34 7.40 -39.19 -0.29 -0.63 16 5 C -0.10 -1.33 8.60 -39.64 -0.34 -1.67 16 6 C 0.39 5.92 4.83 -39.49 -0.19 5.73 16 7 F -0.03 -0.60 16.66 2.25 0.04 -0.57 16 8 F -0.26 -5.11 15.30 2.25 0.03 -5.08 16 9 F -0.15 -3.40 15.30 2.25 0.03 -3.36 16 10 F -0.18 -3.76 15.30 2.25 0.03 -3.72 16 11 F -0.14 -2.67 15.30 2.25 0.03 -2.63 16 12 C -0.11 -1.42 8.60 -39.64 -0.34 -1.76 16 13 C -0.02 -0.25 9.65 -39.18 -0.38 -0.63 16 14 N -0.60 -6.78 2.97 -173.61 -0.51 -7.29 16 15 C 0.11 1.02 6.44 -3.71 -0.02 1.00 16 16 C -0.13 -1.16 6.08 -26.61 -0.16 -1.32 16 17 C -0.12 -1.14 5.16 -26.69 -0.14 -1.28 16 18 C -0.09 -1.23 2.34 -90.27 -0.21 -1.44 16 19 C 0.00 0.06 5.32 -27.88 -0.15 -0.08 16 20 C 0.05 1.13 6.85 -156.72 -1.07 0.05 16 21 N -0.39 -9.90 11.93 32.44 0.39 -9.52 16 22 N -0.19 -5.50 13.47 60.35 0.81 -4.69 16 23 N -0.20 -5.86 13.47 60.35 0.81 -5.04 16 24 N -0.39 -10.72 12.43 32.44 0.40 -10.32 16 25 C 0.10 1.24 3.94 -3.49 -0.01 1.23 16 26 H 0.18 1.67 6.71 -52.49 -0.35 1.32 16 27 H 0.18 2.42 7.38 -52.49 -0.39 2.03 16 28 H 0.18 2.04 7.38 -52.48 -0.39 1.65 16 29 H 0.18 1.48 8.06 -52.49 -0.42 1.06 16 30 H 0.09 0.91 7.00 -51.93 -0.36 0.54 16 31 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 32 H 0.07 0.68 8.14 -51.93 -0.42 0.25 16 33 H 0.08 0.51 8.14 -51.93 -0.42 0.08 16 34 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 35 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 36 H 0.08 1.23 8.14 -51.93 -0.42 0.81 16 37 H 0.07 1.18 8.14 -51.92 -0.42 0.76 16 38 H 0.07 1.05 8.14 -51.93 -0.42 0.63 16 39 H 0.08 0.88 8.13 -51.93 -0.42 0.46 16 40 H 0.10 1.54 3.84 -51.93 -0.20 1.34 16 LS Contribution 349.71 15.07 5.27 5.27 Total: -1.00 -36.34 349.71 -2.42 -38.76 By element: Atomic # 1 Polarization: 17.36 SS G_CDS: -5.92 Total: 11.45 kcal Atomic # 6 Polarization: 8.20 SS G_CDS: -3.93 Total: 4.27 kcal Atomic # 7 Polarization: -38.76 SS G_CDS: 1.90 Total: -36.86 kcal Atomic # 8 Polarization: -7.60 SS G_CDS: 0.09 Total: -7.52 kcal Atomic # 9 Polarization: -15.54 SS G_CDS: 0.18 Total: -15.37 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -36.34 -2.42 -38.76 kcal The number of atoms in the molecule is 40 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. REAL300019884351.mol2 41 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 460.118 kcal (2) G-P(sol) polarization free energy of solvation -36.341 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 423.777 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.760 kcal (6) G-S(sol) free energy of system = (1) + (5) 421.359 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.63 seconds