Wall clock time and date at job start Thu Jan 16 2020 19:48:26 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 1.53006 * 1 3 3 H 1.08994 * 109.87277 * 2 1 4 4 C 1.54331 * 109.88023 * 238.98113 * 2 1 3 5 5 H 1.09002 * 110.71925 * 336.75849 * 4 2 1 6 6 N 1.46501 * 110.71448 * 99.84746 * 4 2 1 7 7 C 1.34773 * 119.99613 * 204.99552 * 6 4 2 8 8 O 1.21282 * 120.00468 * 0.02562 * 7 6 4 9 9 C 1.50704 * 119.99932 * 179.97438 * 7 6 4 10 Xx 1.81005 * 109.47293 * 180.02562 * 9 7 6 11 10 F 7.82874 * 98.37611 * 264.53217 * 2 1 3 12 11 F 1.61006 * 89.99800 * 315.00486 * 10 9 7 13 12 F 1.60997 * 89.99823 * 135.00318 * 10 9 7 14 13 F 1.61001 * 89.99591 * 45.00481 * 10 9 7 15 14 F 1.61001 * 90.00054 * 225.00454 * 10 9 7 16 15 C 1.55151 * 102.94039 * 218.38985 * 4 2 1 17 16 C 1.54911 * 101.58468 * 35.50377 * 16 4 2 18 17 N 1.47019 * 109.88115 * 121.01647 * 2 1 3 19 18 C 1.34779 * 125.82529 * 298.39498 * 18 2 1 20 19 O 1.21596 * 119.99893 * 359.88279 * 19 18 2 21 20 C 1.47514 * 120.00197 * 179.87517 * 19 18 2 22 21 N 1.31167 * 122.57900 * 0.29094 * 21 19 18 23 22 S 1.56190 * 108.93778 * 179.97438 * 22 21 19 24 23 N 1.69347 * 97.39635 * 0.02562 * 23 22 21 25 24 C 1.30923 * 106.29563 * 359.74513 * 24 23 22 26 25 O 1.35797 * 123.73110 * 179.97438 * 25 24 23 27 26 H 1.09001 * 109.47002 * 300.69946 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.70383 * 1 2 3 29 28 H 1.09000 * 109.47050 * 180.70212 * 1 2 3 30 29 H 0.97000 * 120.00314 * 25.00174 * 6 4 2 31 30 H 1.08994 * 109.47614 * 300.00841 * 9 7 6 32 31 H 1.09010 * 109.46879 * 60.00645 * 9 7 6 33 32 H 1.09003 * 110.99905 * 153.58240 * 16 4 2 34 33 H 1.09005 * 111.00526 * 277.42749 * 16 4 2 35 34 H 1.08996 * 110.36540 * 81.82469 * 17 16 4 36 35 H 1.08993 * 110.36566 * 204.15165 * 17 16 4 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 1.5301 0.0000 0.0000 3 1 1.9006 1.0250 0.0000 4 6 2.0549 -0.7479 -1.2438 5 1 1.3051 -1.4437 -1.6203 6 7 2.4515 0.1991 -2.2889 7 6 2.4532 -0.1849 -3.5807 8 8 2.1260 -1.3143 -3.8782 9 6 2.8606 0.7893 -4.6559 10 9 2.6705 -0.7380 -7.7100 11 9 3.4919 -1.3190 -5.6683 12 9 2.0265 1.2814 -6.8763 13 9 1.3284 -0.6391 -5.8723 14 9 4.1900 0.6017 -6.6723 15 6 3.2876 -1.5133 -0.6945 16 6 2.8145 -1.8805 0.7342 17 7 2.0300 -0.7124 1.1849 18 6 1.8096 -0.3619 2.4675 19 8 1.1459 0.6245 2.7227 20 6 2.3733 -1.1749 3.5617 21 7 3.1004 -2.2448 3.3443 22 16 3.5286 -2.8542 4.7172 23 7 2.7614 -1.7164 5.7095 24 6 2.1784 -0.8624 4.9065 25 8 1.4561 0.2044 5.3360 26 1 -0.3633 0.5247 0.8837 27 1 -0.3633 0.5028 -0.8962 28 1 -0.3633 -1.0276 0.0126 29 1 2.7129 1.1024 -2.0510 30 1 2.1927 1.6505 -4.6380 31 1 3.8841 1.1196 -4.4780 32 1 3.4851 -2.4093 -1.2830 33 1 4.1654 -0.8680 -0.6616 34 1 2.1886 -2.7724 0.7090 35 1 3.6716 -2.0358 1.3894 RHF calculation, no. of doubly occupied orbitals= 66 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300033534980.mol2 36 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 19:48:26 Heat of formation + Delta-G solvation = 291.470876 kcal Electronic energy + Delta-G solvation = -33279.824754 eV Core-core repulsion = 27450.895778 eV Total energy + Delta-G solvation = -5828.928977 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 26.29 seconds Orbital eigenvalues (eV) -43.67528 -43.56675 -42.86409 -42.67230 -42.33161 -41.04882 -39.86332 -38.32640 -36.91789 -35.02864 -32.76971 -31.59883 -31.45260 -30.02226 -29.49338 -25.62254 -25.49530 -22.74627 -21.95157 -21.49417 -19.75639 -18.53525 -18.28094 -17.84717 -17.16529 -16.86862 -16.25155 -15.68532 -14.98467 -14.89446 -14.54591 -14.42493 -14.32231 -13.96626 -13.90990 -13.86931 -13.45854 -13.32618 -13.29453 -13.12939 -13.07836 -12.79798 -12.75313 -12.72361 -12.42385 -12.36640 -12.15221 -12.12839 -12.06898 -11.80855 -11.49329 -11.40460 -11.35963 -11.07282 -11.05029 -10.83192 -10.42326 -10.31993 -10.09342 -9.93334 -9.31991 -9.04352 -8.52210 -8.42838 -7.50180 -6.42742 -4.09168 -3.86329 -2.45660 1.29524 1.46660 1.60119 2.58917 3.03702 3.22895 3.28240 3.33916 3.44991 3.46295 3.99698 4.25377 4.52070 4.67262 4.89122 5.02617 5.07287 5.24297 5.37017 5.48278 5.57429 5.67433 5.91583 5.96059 5.96366 6.07531 6.20290 6.29232 6.54692 6.73888 6.93655 7.72029 8.42309 8.77480 9.37321 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.024347 B = 0.002269 C = 0.002164 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1149.743891 B =12334.948880 C =12936.350305 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C 0.137 3.863 3 H 0.080 0.920 4 C 0.139 3.861 5 H 0.119 0.881 6 N -0.697 5.697 7 C 0.468 3.532 8 O -0.452 6.452 9 C 0.358 3.642 10 F 0.000 7.000 11 F -0.073 7.073 12 F -0.202 7.202 13 F -0.196 7.196 14 F -0.288 7.288 15 C -0.147 4.147 16 C 0.109 3.891 17 N -0.615 5.615 18 C 0.624 3.376 19 O -0.498 6.498 20 C -0.050 4.050 21 N -0.493 5.493 22 S 0.389 5.611 23 N -0.596 5.596 24 C 0.385 3.615 25 O -0.658 6.658 26 H 0.080 0.920 27 H 0.062 0.938 28 H 0.060 0.940 29 H 0.410 0.590 30 H 0.177 0.823 31 H 0.184 0.816 32 H 0.091 0.909 33 H 0.082 0.918 34 H 0.068 0.932 35 H 0.108 0.892 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.912 1.651 -19.753 20.422 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 -0.224 4.224 2 C 0.033 3.967 3 H 0.097 0.903 4 C 0.035 3.965 5 H 0.137 0.863 6 N -0.351 5.351 7 C 0.250 3.750 8 O -0.323 6.323 9 C 0.309 3.691 10 F 0.001 6.999 11 F -0.072 7.072 12 F -0.200 7.200 13 F -0.193 7.193 14 F -0.285 7.285 15 C -0.186 4.186 16 C -0.015 4.015 17 N -0.354 5.354 18 C 0.409 3.591 19 O -0.369 6.369 20 C -0.242 4.242 21 N -0.340 5.340 22 S 0.430 5.570 23 N -0.472 5.472 24 C 0.167 3.833 25 O -0.566 6.566 26 H 0.099 0.901 27 H 0.081 0.919 28 H 0.079 0.921 29 H 0.246 0.754 30 H 0.194 0.806 31 H 0.202 0.798 32 H 0.110 0.890 33 H 0.100 0.900 34 H 0.087 0.913 35 H 0.126 0.874 Dipole moment (debyes) X Y Z Total from point charges 5.008 0.284 -18.975 19.626 hybrid contribution -0.678 1.330 -1.197 1.914 sum 4.330 1.614 -20.172 20.694 Atomic orbital electron populations 1.22193 0.93827 1.03019 1.03327 1.21481 0.95283 0.96104 0.83863 0.90252 1.22432 0.98317 0.90405 0.85301 0.86342 1.45678 1.68777 1.17413 1.03240 1.20262 0.81174 0.90081 0.83531 1.91053 1.42509 1.18976 1.79780 1.30976 1.08946 0.85802 0.43356 1.99968 1.97401 1.29932 1.72633 1.99948 1.29544 1.89560 1.88137 1.99916 1.96084 1.46424 1.77614 1.99916 1.27939 1.94212 1.97203 1.99927 1.87163 1.54559 1.86857 1.23322 0.97195 1.01368 0.96714 1.22519 0.97287 0.88459 0.93255 1.48356 1.54181 1.28928 1.03917 1.16716 0.79643 0.83574 0.79176 1.90814 1.38163 1.25893 1.82004 1.22763 1.07096 0.97065 0.97257 1.72301 1.15524 1.13369 1.32846 1.81564 1.50775 1.36212 0.88479 1.77564 1.31372 1.13963 1.24285 1.20833 0.87044 0.89985 0.85452 1.93949 1.50565 1.28457 1.83590 0.90103 0.91895 0.92052 0.75364 0.80562 0.79829 0.89032 0.89963 0.91346 0.87423 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 494. 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 -0.17 -1.92 9.10 37.16 0.34 -1.58 16 2 C 0.14 1.50 3.21 -66.95 -0.21 1.29 16 3 H 0.08 0.78 7.72 -51.93 -0.40 0.38 16 4 C 0.14 1.06 2.84 -66.09 -0.19 0.87 16 5 H 0.12 1.03 7.26 -51.93 -0.38 0.65 16 6 N -0.70 -2.47 5.18 -52.03 -0.27 -2.74 16 7 C 0.47 2.38 7.15 -10.99 -0.08 2.30 16 8 O -0.45 -4.71 12.11 5.56 0.07 -4.64 16 9 C 0.36 0.83 5.47 36.01 0.20 1.02 16 10 F 0.00 0.01 16.66 2.25 0.04 0.04 16 11 F -0.07 -0.90 13.71 2.25 0.03 -0.87 16 12 F -0.20 -2.33 15.88 2.25 0.04 -2.30 16 13 F -0.20 -2.62 13.71 2.25 0.03 -2.58 16 14 F -0.29 -3.43 15.87 2.25 0.04 -3.39 16 15 C -0.15 -1.23 6.77 -24.58 -0.17 -1.40 16 16 C 0.11 1.38 6.04 -2.35 -0.01 1.37 16 17 N -0.62 -9.65 3.07 -163.98 -0.50 -10.16 16 18 C 0.62 13.92 7.64 -12.48 -0.10 13.83 16 19 O -0.50 -12.82 14.79 -13.01 -0.19 -13.01 16 20 C -0.05 -1.24 6.62 -83.92 -0.56 -1.80 16 21 N -0.49 -10.37 8.03 24.01 0.19 -10.17 16 22 S 0.39 8.14 24.20 -107.50 -2.60 5.54 16 23 N -0.60 -16.50 12.18 28.50 0.35 -16.16 16 24 C 0.38 11.52 8.19 -17.49 -0.14 11.38 16 25 O -0.66 -23.14 17.64 -37.40 -0.66 -23.80 16 26 H 0.08 1.23 6.91 -51.93 -0.36 0.87 16 27 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 28 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 29 H 0.41 -0.07 8.37 -40.82 -0.34 -0.41 16 30 H 0.18 -0.42 7.65 -51.93 -0.40 -0.82 16 31 H 0.18 -0.47 7.65 -51.92 -0.40 -0.87 16 32 H 0.09 0.72 8.14 -51.93 -0.42 0.30 16 33 H 0.08 0.60 8.14 -51.93 -0.42 0.18 16 34 H 0.07 0.87 8.14 -51.93 -0.42 0.45 16 35 H 0.11 1.56 6.02 -51.93 -0.31 1.24 16 LS Contribution 328.33 15.07 4.95 4.95 Total: -1.00 -45.49 328.33 -4.12 -49.62 By element: Atomic # 1 Polarization: 7.10 SS G_CDS: -4.70 Total: 2.40 kcal Atomic # 6 Polarization: 28.20 SS G_CDS: -0.92 Total: 27.28 kcal Atomic # 7 Polarization: -38.99 SS G_CDS: -0.23 Total: -39.23 kcal Atomic # 8 Polarization: -40.67 SS G_CDS: -0.78 Total: -41.45 kcal Atomic # 9 Polarization: -9.27 SS G_CDS: 0.17 Total: -9.10 kcal Atomic # 16 Polarization: 8.14 SS G_CDS: -2.60 Total: 5.54 kcal Total LS contribution 4.95 Total: 4.95 kcal Total: -45.49 -4.12 -49.62 kcal The number of atoms in the molecule is 35 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. REAL300033534980.mol2 36 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 341.086 kcal (2) G-P(sol) polarization free energy of solvation -45.495 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 295.592 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.121 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.616 kcal (6) G-S(sol) free energy of system = (1) + (5) 291.471 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.30 seconds