Wall clock time and date at job start Thu Jan 16 2020 20:18:13 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47004 * 121.37568 * 180.28216 * 10 2 1 12 11 C 1.50324 * 109.16543 * 222.95157 * 11 10 2 13 12 C 1.29461 * 123.65112 * 349.04807 * 12 11 10 14 13 C 1.49973 * 124.60983 * 0.85477 * 13 12 11 15 14 N 1.46498 * 109.31315 * 220.69808 * 14 13 12 16 15 C 1.34777 * 119.99854 * 274.99870 * 15 14 13 17 16 O 1.21592 * 120.00023 * 0.02562 * 16 15 14 18 17 C 1.47513 * 120.00010 * 180.02562 * 16 15 14 19 18 N 1.31169 * 122.57918 * 0.29715 * 18 16 15 20 19 S 1.56194 * 108.93560 * 179.97438 * 19 18 16 21 20 N 1.69338 * 97.40239 * 359.97438 * 20 19 18 22 21 C 1.30931 * 106.29391 * 359.75219 * 21 20 19 23 22 O 1.35788 * 123.73497 * 179.97438 * 22 21 20 24 23 C 1.47341 * 121.37158 * 0.02562 * 10 2 1 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 1.08995 * 109.52270 * 342.85730 * 11 10 2 28 27 H 1.08994 * 109.52075 * 103.04643 * 11 10 2 29 28 H 1.07999 * 118.17684 * 169.02029 * 12 11 10 30 29 H 1.07999 * 117.69547 * 180.83503 * 13 12 11 31 30 H 1.08998 * 109.30939 * 101.08198 * 14 13 12 32 31 H 0.97000 * 120.00335 * 95.00342 * 15 14 13 33 32 H 1.09001 * 110.12396 * 237.79496 * 24 10 2 34 33 H 1.09005 * 109.72693 * 358.78419 * 24 10 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 3.3564 -1.2023 0.0120 11 6 3.8290 -2.2554 -0.9509 12 6 3.0464 -3.1279 -1.5007 13 6 1.5657 -3.2055 -1.2757 14 7 1.1665 -4.6101 -1.1578 15 6 0.9074 -5.3323 -2.2658 16 8 1.0055 -4.8182 -3.3633 17 6 0.5049 -6.7465 -2.1471 18 7 0.3779 -7.3499 -0.9894 19 16 -0.0588 -8.8294 -1.2342 20 7 -0.1097 -8.7649 -2.9256 21 6 0.2235 -7.5428 -3.2567 22 8 0.2965 -7.1023 -4.5391 23 6 1.1810 -2.4605 0.0114 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 3.7453 -0.2304 -0.2914 27 1 3.7107 -1.4404 1.0149 28 1 4.8799 -2.2856 -1.1983 29 1 3.4912 -3.8506 -2.1688 30 1 1.0484 -2.7535 -2.1219 31 1 1.0886 -5.0204 -0.2822 32 1 1.4798 -3.0469 0.8803 33 1 0.1042 -2.2919 0.0320 RHF calculation, no. of doubly occupied orbitals= 65 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300034138868.mol2 34 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 20:18:13 Heat of formation + Delta-G solvation = 311.374183 kcal Electronic energy + Delta-G solvation = -32430.574246 eV Core-core repulsion = 26629.819820 eV Total energy + Delta-G solvation = -5800.754426 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 6.31 seconds Orbital eigenvalues (eV) -43.62878 -43.53737 -42.82402 -42.56682 -42.30366 -41.22048 -39.64943 -38.36224 -37.31801 -34.88313 -33.24400 -32.53657 -31.39273 -30.04965 -29.31091 -26.45733 -25.52605 -23.51662 -21.36438 -20.44134 -19.20314 -18.77500 -18.19910 -17.72774 -17.16579 -16.89298 -16.61290 -15.81761 -15.25731 -15.04820 -14.75888 -14.41089 -14.34036 -14.15913 -13.92963 -13.85133 -13.82661 -13.41643 -13.27723 -13.13466 -13.09088 -13.03511 -12.91427 -12.76203 -12.66082 -12.41004 -12.32820 -12.07711 -12.03943 -11.49843 -11.43369 -11.31645 -11.02060 -10.80864 -10.47921 -10.41787 -10.03648 -9.73931 -9.72994 -9.42460 -9.05190 -8.94020 -8.50530 -7.49324 -6.42543 -4.02894 -3.82031 -2.41452 1.30518 1.46325 1.51574 1.68726 2.63123 2.77317 3.20426 3.29425 3.33423 3.45065 3.53829 3.96086 4.19439 4.27256 4.44088 4.58636 4.60766 4.70106 5.10551 5.24191 5.40553 5.56998 5.77422 5.91987 6.04747 6.24728 6.28675 6.61571 6.67665 6.84428 7.76654 8.44351 8.76530 9.38190 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.020620 B = 0.002301 C = 0.002277 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.609761 B =12163.070201 C =12291.730153 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.449 6.449 2 C 0.472 3.528 3 C 0.357 3.643 4 F 0.004 6.996 5 F -0.203 7.203 6 F -0.068 7.068 7 F -0.284 7.284 8 F -0.206 7.206 9 N -0.595 5.595 10 C 0.128 3.872 11 C -0.192 4.192 12 C -0.119 4.119 13 C 0.158 3.842 14 N -0.724 5.724 15 C 0.609 3.391 16 O -0.497 6.497 17 C -0.055 4.055 18 N -0.499 5.499 19 S 0.398 5.602 20 N -0.597 5.597 21 C 0.384 3.616 22 O -0.657 6.657 23 C 0.113 3.887 24 H 0.176 0.824 25 H 0.184 0.816 26 H 0.087 0.913 27 H 0.101 0.899 28 H 0.130 0.870 29 H 0.121 0.879 30 H 0.109 0.891 31 H 0.406 0.594 32 H 0.095 0.905 33 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.508 14.768 15.252 24.148 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 -0.321 6.321 2 C 0.256 3.744 3 C 0.309 3.691 4 F 0.004 6.996 5 F -0.202 7.202 6 F -0.067 7.067 7 F -0.281 7.281 8 F -0.203 7.203 9 N -0.331 5.331 10 C 0.007 3.993 11 C -0.212 4.212 12 C -0.139 4.139 13 C 0.052 3.948 14 N -0.380 5.380 15 C 0.392 3.608 16 O -0.368 6.368 17 C -0.247 4.247 18 N -0.346 5.346 19 S 0.438 5.562 20 N -0.473 5.473 21 C 0.166 3.834 22 O -0.565 6.565 23 C -0.009 4.009 24 H 0.193 0.807 25 H 0.201 0.799 26 H 0.105 0.895 27 H 0.119 0.881 28 H 0.148 0.852 29 H 0.138 0.862 30 H 0.127 0.873 31 H 0.242 0.758 32 H 0.113 0.887 33 H 0.132 0.868 Dipole moment (debyes) X Y Z Total from point charges 10.525 13.808 15.055 22.980 hybrid contribution 0.104 1.581 -0.430 1.642 sum 10.629 15.389 14.625 23.742 Atomic orbital electron populations 1.91060 1.12085 1.84353 1.44565 1.20142 0.89695 0.84419 0.80173 1.31067 0.68638 0.59376 1.10006 1.99969 1.26507 1.86595 1.86509 1.99916 1.45999 1.88102 1.86153 1.99949 1.80277 1.72071 1.54388 1.99928 1.59708 1.70359 1.98143 1.99915 1.95474 1.99496 1.25384 1.48013 1.07574 1.04222 1.73291 1.20968 0.77425 0.99698 1.01239 1.22096 1.00722 0.98142 1.00195 1.22645 0.95493 0.97906 0.97860 1.20032 0.92678 0.83417 0.98666 1.45771 1.72236 1.09894 1.10096 1.17061 0.76374 0.83798 0.83584 1.90830 1.49927 1.70070 1.25986 1.22790 1.14404 0.97776 0.89755 1.72061 1.17442 1.13473 1.31615 1.81501 1.58167 1.07752 1.08776 1.77563 1.44404 1.23092 1.02267 1.20854 0.84482 0.84874 0.93148 1.93950 1.70693 1.79502 1.12329 1.22228 0.99847 0.80848 0.97957 0.80656 0.79880 0.89536 0.88070 0.85206 0.86154 0.87340 0.75778 0.88655 0.86846 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 136. 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 -0.45 -5.57 11.95 5.55 0.07 -5.50 16 2 C 0.47 3.32 7.05 -10.98 -0.08 3.24 16 3 C 0.36 1.41 3.90 36.01 0.14 1.55 16 4 F 0.00 0.06 16.66 2.25 0.04 0.10 16 5 F -0.20 -2.45 15.87 2.25 0.04 -2.41 16 6 F -0.07 -0.96 13.72 2.25 0.03 -0.93 16 7 F -0.28 -3.68 15.88 2.25 0.04 -3.64 16 8 F -0.21 -2.96 13.70 2.25 0.03 -2.93 16 9 N -0.59 -3.17 2.96 -173.81 -0.51 -3.68 16 10 C 0.13 0.22 6.48 -5.10 -0.03 0.19 16 11 C -0.19 -0.98 9.92 -35.78 -0.35 -1.33 16 12 C -0.12 -1.14 9.32 -35.95 -0.33 -1.48 16 13 C 0.16 1.82 2.89 -69.12 -0.20 1.62 16 14 N -0.72 -10.93 5.04 -56.02 -0.28 -11.21 16 15 C 0.61 13.49 7.76 -12.48 -0.10 13.39 16 16 O -0.50 -12.91 15.37 -13.01 -0.20 -13.11 16 17 C -0.06 -1.38 6.69 -83.92 -0.56 -1.94 16 18 N -0.50 -10.67 10.83 24.02 0.26 -10.41 16 19 S 0.40 8.44 24.20 -107.50 -2.60 5.84 16 20 N -0.60 -16.70 12.18 28.49 0.35 -16.35 16 21 C 0.38 11.61 8.19 -17.49 -0.14 11.47 16 22 O -0.66 -23.33 17.64 -37.36 -0.66 -23.99 16 23 C 0.11 0.89 6.03 -3.26 -0.02 0.87 16 24 H 0.18 -0.23 7.63 -51.92 -0.40 -0.63 16 25 H 0.18 -0.09 7.09 -51.93 -0.37 -0.46 16 26 H 0.09 -0.19 6.26 -51.93 -0.33 -0.52 16 27 H 0.10 -0.03 8.14 -51.93 -0.42 -0.45 16 28 H 0.13 0.46 8.06 -52.49 -0.42 0.04 16 29 H 0.12 1.47 8.06 -52.49 -0.42 1.04 16 30 H 0.11 1.54 7.55 -51.93 -0.39 1.15 16 31 H 0.41 5.34 8.03 -40.82 -0.33 5.01 16 32 H 0.10 0.56 8.06 -51.93 -0.42 0.14 16 33 H 0.11 1.09 7.07 -51.93 -0.37 0.72 16 LS Contribution 320.18 15.07 4.82 4.82 Total: -1.00 -45.64 320.18 -4.13 -49.78 By element: Atomic # 1 Polarization: 9.91 SS G_CDS: -3.86 Total: 6.04 kcal Atomic # 6 Polarization: 29.26 SS G_CDS: -1.68 Total: 27.58 kcal Atomic # 7 Polarization: -41.46 SS G_CDS: -0.19 Total: -41.65 kcal Atomic # 8 Polarization: -41.80 SS G_CDS: -0.79 Total: -42.60 kcal Atomic # 9 Polarization: -9.99 SS G_CDS: 0.17 Total: -9.82 kcal Atomic # 16 Polarization: 8.44 SS G_CDS: -2.60 Total: 5.84 kcal Total LS contribution 4.82 Total: 4.82 kcal Total: -45.64 -4.13 -49.78 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. REAL300034138868.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 361.151 kcal (2) G-P(sol) polarization free energy of solvation -45.644 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 315.507 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.133 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.777 kcal (6) G-S(sol) free energy of system = (1) + (5) 311.374 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.31 seconds