Wall clock time and date at job start Wed Jan 15 2020 12:14:51 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 1.21280 * 1 3 3 C 1.50698 * 119.99642 * 2 1 4 Xx 1.81004 * 109.47200 * 0.02562 * 3 2 1 5 4 F 4.17172 * 69.38052 * 0.02562 * 2 1 3 6 5 F 1.61000 * 89.99905 * 314.99910 * 4 3 2 7 6 F 1.61000 * 90.00095 * 134.99910 * 4 3 2 8 7 F 1.61003 * 89.99947 * 44.99700 * 4 3 2 9 8 F 1.61003 * 90.00053 * 224.99700 * 4 3 2 10 9 N 1.34771 * 120.00191 * 179.73436 * 2 1 3 11 10 C 1.46500 * 120.00406 * 359.97438 * 10 2 1 12 11 C 1.53037 * 109.45920 * 84.93135 * 11 10 2 13 12 C 1.53191 * 109.31345 * 181.38633 * 12 11 10 14 13 N 1.46924 * 108.77792 * 305.37046 * 13 12 11 15 14 C 1.34778 * 120.62859 * 233.62913 * 14 13 12 16 15 O 1.21591 * 120.00453 * 357.62387 * 15 14 13 17 16 C 1.47514 * 119.99510 * 177.62140 * 15 14 13 18 17 N 1.31172 * 122.58074 * 7.41341 * 17 15 14 19 18 S 1.56197 * 108.93279 * 179.97438 * 18 17 15 20 19 N 1.69339 * 97.40303 * 359.97438 * 19 18 17 21 20 C 1.30930 * 106.29715 * 359.75328 * 20 19 18 22 21 O 1.35790 * 123.73964 * 180.02562 * 21 20 19 23 22 C 1.46929 * 118.73767 * 53.60516 * 14 13 12 24 23 C 1.53032 * 109.46345 * 205.00643 * 11 10 2 25 24 H 1.09000 * 109.47019 * 120.00500 * 3 2 1 26 25 H 1.08995 * 109.47533 * 240.00635 * 3 2 1 27 26 H 0.97008 * 119.99731 * 180.02562 * 10 2 1 28 27 H 1.09007 * 109.45639 * 324.97732 * 11 10 2 29 28 H 1.08996 * 109.50268 * 301.34174 * 12 11 10 30 29 H 1.09005 * 109.49857 * 61.44027 * 12 11 10 31 30 H 1.09004 * 109.58288 * 65.15449 * 13 12 11 32 31 H 1.09000 * 109.58823 * 185.57981 * 13 12 11 33 32 H 1.09000 * 109.58687 * 66.18006 * 23 14 13 34 33 H 1.09004 * 109.58214 * 186.60519 * 23 14 13 35 34 H 1.09007 * 109.49901 * 298.56348 * 24 11 10 36 35 H 1.08995 * 109.50055 * 58.65988 * 24 11 10 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 1.9662 1.3051 0.0000 4 9 -0.2563 3.9045 0.0017 5 9 -0.0758 1.9413 -1.1375 6 9 1.6556 3.4204 1.1391 7 9 -0.0750 1.9407 1.1393 8 9 1.6548 3.4210 -1.1378 9 7 1.8867 -1.1671 0.0054 10 6 1.1543 -2.4359 0.0119 11 6 0.7885 -2.8207 -1.4235 12 6 -0.0070 -4.1298 -1.4100 13 7 0.7708 -5.1485 -0.6917 14 6 1.0394 -6.3382 -1.2652 15 8 0.6005 -6.5935 -2.3701 16 6 1.8658 -7.3307 -0.5525 17 7 2.2465 -7.1696 0.6924 18 16 3.1013 -8.4033 1.1247 19 7 3.0202 -9.2490 -0.3401 20 6 2.2967 -8.5156 -1.1482 21 8 2.0056 -8.8659 -2.4275 22 6 1.2507 -4.8453 0.6636 23 6 2.0321 -3.5282 0.6268 24 1 2.5929 1.3629 0.8899 25 1 2.5928 1.3630 -0.8900 26 1 2.8568 -1.1670 0.0058 27 1 0.2441 -2.3267 0.6016 28 1 0.1827 -2.0315 -1.8686 29 1 1.6990 -2.9544 -2.0076 30 1 -0.9596 -3.9732 -0.9038 31 1 -0.1846 -4.4600 -2.4334 32 1 0.4007 -4.7471 1.3388 33 1 1.9030 -5.6478 1.0081 34 1 2.9310 -3.6553 0.0234 35 1 2.3116 -3.2426 1.6408 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 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 REAL300031708238.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:14:51 Heat of formation + Delta-G solvation = 295.115298 kcal Electronic energy + Delta-G solvation = -33202.075915 eV Core-core repulsion = 27373.304973 eV Total energy + Delta-G solvation = -5828.770943 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 11.58 seconds Orbital eigenvalues (eV) -43.66177 -43.55159 -42.83911 -42.64878 -42.30992 -40.95603 -39.93768 -38.16120 -37.04467 -35.16798 -33.00102 -32.04570 -31.23413 -30.01107 -29.69821 -26.11878 -24.25545 -23.47258 -21.50692 -21.42628 -19.91586 -18.68886 -18.15229 -18.03277 -17.00963 -16.80156 -16.22815 -15.55587 -15.21527 -14.97640 -14.65278 -14.41336 -14.17581 -14.05141 -13.94426 -13.92404 -13.71788 -13.65662 -13.30321 -13.14107 -13.06792 -12.90471 -12.72036 -12.60123 -12.42273 -12.39683 -12.25782 -12.10841 -12.04466 -11.57780 -11.43464 -11.35055 -11.26692 -11.04354 -11.01989 -10.80035 -10.50922 -10.11103 -10.03264 -9.89601 -9.11373 -8.93769 -8.56832 -8.38032 -7.53884 -6.46445 -4.07197 -3.84637 -2.43039 1.34035 1.36206 1.67874 2.50737 3.18860 3.19816 3.25775 3.35453 3.41897 3.48278 4.33005 4.46651 4.50376 4.78183 4.91136 5.05012 5.17162 5.24501 5.41591 5.49912 5.62723 5.68956 5.85197 5.87252 5.97985 6.04231 6.33690 6.44757 6.52383 6.98851 6.99692 7.70915 8.37255 8.80254 9.33452 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.024725 B = 0.002209 C = 0.002116 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1132.193440 B =12673.993404 C =13226.797636 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.453 6.453 2 C 0.464 3.536 3 C 0.358 3.642 4 F 0.000 7.000 5 F -0.071 7.071 6 F -0.205 7.205 7 F -0.198 7.198 8 F -0.289 7.289 9 N -0.702 5.702 10 C 0.148 3.852 11 C -0.145 4.145 12 C 0.117 3.883 13 N -0.612 5.612 14 C 0.605 3.395 15 O -0.501 6.501 16 C -0.043 4.043 17 N -0.493 5.493 18 S 0.379 5.621 19 N -0.589 5.589 20 C 0.384 3.616 21 O -0.656 6.656 22 C 0.066 3.934 23 C -0.137 4.137 24 H 0.175 0.825 25 H 0.183 0.817 26 H 0.408 0.592 27 H 0.100 0.900 28 H 0.080 0.920 29 H 0.074 0.926 30 H 0.067 0.933 31 H 0.098 0.902 32 H 0.060 0.940 33 H 0.172 0.828 34 H 0.074 0.926 35 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.349 19.645 8.740 21.937 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 -0.324 6.324 2 C 0.246 3.754 3 C 0.309 3.691 4 F 0.000 7.000 5 F -0.070 7.070 6 F -0.204 7.204 7 F -0.194 7.194 8 F -0.286 7.286 9 N -0.355 5.355 10 C 0.046 3.954 11 C -0.184 4.184 12 C -0.006 4.006 13 N -0.349 5.349 14 C 0.389 3.611 15 O -0.372 6.372 16 C -0.235 4.235 17 N -0.339 5.339 18 S 0.422 5.578 19 N -0.465 5.465 20 C 0.166 3.834 21 O -0.563 6.563 22 C -0.060 4.060 23 C -0.177 4.177 24 H 0.193 0.807 25 H 0.200 0.800 26 H 0.243 0.757 27 H 0.118 0.882 28 H 0.099 0.901 29 H 0.092 0.908 30 H 0.085 0.915 31 H 0.116 0.884 32 H 0.079 0.921 33 H 0.186 0.814 34 H 0.093 0.907 35 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 4.000 18.715 9.224 21.245 hybrid contribution -0.722 1.454 -1.144 1.986 sum 3.278 20.170 8.080 21.974 Atomic orbital electron populations 1.91049 1.12237 1.84852 1.44293 1.20340 0.90138 0.84727 0.80223 1.31043 0.69612 0.58225 1.10185 1.99968 1.25234 1.87111 1.87641 1.99948 1.80851 1.72772 1.53453 1.99915 1.45668 1.88220 1.86550 1.99916 1.95840 1.99511 1.24150 1.99927 1.58978 1.71757 1.97981 1.46009 1.10903 1.03771 1.74857 1.21458 0.96303 0.79571 0.98095 1.22352 1.01911 0.98312 0.95813 1.21447 0.93439 0.86082 0.99662 1.47948 1.55263 1.14804 1.16886 1.17151 0.79240 0.80108 0.84636 1.90811 1.50589 1.76803 1.19008 1.22933 1.08617 1.01382 0.90551 1.71770 1.17416 1.27562 1.17112 1.81670 1.45216 1.05209 1.25686 1.77585 1.37338 1.29214 1.02369 1.20813 0.84779 0.85066 0.92704 1.93961 1.71692 1.81427 1.09190 1.23166 1.00573 0.98965 0.83323 1.22281 0.99249 0.94631 1.01500 0.80748 0.80014 0.75700 0.88186 0.90108 0.90760 0.91465 0.88369 0.92123 0.81355 0.90691 0.89988 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 245. 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 -4.95 12.13 5.56 0.07 -4.89 16 2 C 0.46 2.53 7.12 -10.99 -0.08 2.45 16 3 C 0.36 0.93 5.47 36.00 0.20 1.12 16 4 F 0.00 0.00 16.66 2.25 0.04 0.04 16 5 F -0.07 -0.92 13.71 2.25 0.03 -0.89 16 6 F -0.20 -2.41 15.87 2.25 0.04 -2.37 16 7 F -0.20 -2.69 13.71 2.25 0.03 -2.66 16 8 F -0.29 -3.56 15.88 2.25 0.04 -3.52 16 9 N -0.70 -2.48 5.08 -53.77 -0.27 -2.75 16 10 C 0.15 1.09 2.41 -67.89 -0.16 0.93 16 11 C -0.14 -1.38 5.65 -26.61 -0.15 -1.53 16 12 C 0.12 1.55 6.43 -3.71 -0.02 1.53 16 13 N -0.61 -9.96 2.97 -174.00 -0.52 -10.47 16 14 C 0.60 13.69 7.68 -12.48 -0.10 13.59 16 15 O -0.50 -13.36 15.17 -12.76 -0.19 -13.55 16 16 C -0.04 -1.04 6.56 -83.92 -0.55 -1.59 16 17 N -0.49 -9.86 7.33 24.02 0.18 -9.68 16 18 S 0.38 7.56 24.20 -107.50 -2.60 4.96 16 19 N -0.59 -15.93 12.18 28.50 0.35 -15.58 16 20 C 0.38 11.33 8.18 -17.48 -0.14 11.19 16 21 O -0.66 -22.98 17.66 -37.13 -0.66 -23.63 16 22 C 0.07 0.84 6.24 -3.71 -0.02 0.82 16 23 C -0.14 -1.11 5.55 -26.62 -0.15 -1.26 16 24 H 0.18 -0.40 7.65 -51.93 -0.40 -0.80 16 25 H 0.18 -0.39 7.65 -51.93 -0.40 -0.78 16 26 H 0.41 -0.19 8.60 -40.82 -0.35 -0.54 16 27 H 0.10 0.88 7.58 -51.93 -0.39 0.49 16 28 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 29 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 30 H 0.07 0.81 8.14 -51.93 -0.42 0.38 16 31 H 0.10 1.49 7.01 -51.93 -0.36 1.13 16 32 H 0.06 0.70 8.14 -51.93 -0.42 0.28 16 33 H 0.17 2.55 3.53 -94.78 -0.34 2.21 16 34 H 0.07 0.62 8.14 -51.93 -0.42 0.20 16 35 H 0.08 0.48 8.14 -51.93 -0.42 0.05 16 LS Contribution 324.72 15.07 4.89 4.89 Total: -1.00 -45.05 324.72 -4.54 -49.60 By element: Atomic # 1 Polarization: 8.03 SS G_CDS: -4.77 Total: 3.26 kcal Atomic # 6 Polarization: 28.43 SS G_CDS: -1.18 Total: 27.25 kcal Atomic # 7 Polarization: -38.22 SS G_CDS: -0.27 Total: -38.49 kcal Atomic # 8 Polarization: -41.29 SS G_CDS: -0.78 Total: -42.07 kcal Atomic # 9 Polarization: -9.58 SS G_CDS: 0.17 Total: -9.41 kcal Atomic # 16 Polarization: 7.56 SS G_CDS: -2.60 Total: 4.96 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -45.05 -4.54 -49.60 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. REAL300031708238.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 344.712 kcal (2) G-P(sol) polarization free energy of solvation -45.055 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.657 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.542 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.596 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.115 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.58 seconds