Wall clock time and date at job start Tue Jan 14 2020 12:07:18 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21922 * 1 3 3 O 1.21926 * 119.99627 * 2 1 4 4 C 1.50695 * 120.00215 * 179.71887 * 2 1 3 5 5 H 1.08999 * 110.67027 * 19.30128 * 4 2 1 6 6 C 1.54892 * 110.75734 * 256.06986 * 4 2 1 7 7 C 1.54269 * 104.19457 * 203.74055 * 6 4 2 8 8 C 1.53878 * 106.59720 * 23.60851 * 7 6 4 9 9 H 1.08999 * 110.03443 * 240.71309 * 8 7 6 10 10 N 1.46501 * 110.03099 * 119.33355 * 8 7 6 11 11 C 1.34780 * 120.00094 * 86.45011 * 10 8 7 12 12 O 1.21582 * 119.99719 * 0.02562 * 11 10 8 13 13 N 1.34780 * 120.00015 * 179.97438 * 11 10 8 14 14 C 1.39944 * 119.99753 * 175.37298 * 13 11 10 15 15 C 1.38867 * 120.06713 * 215.35701 * 14 13 11 16 16 C 1.38122 * 119.92568 * 179.97438 * 15 14 13 17 17 C 1.38275 * 120.06749 * 0.02562 * 16 15 14 18 Xx 1.81001 * 119.92499 * 179.97438 * 17 16 15 19 18 F 9.67586 * 162.76654 * 151.67832 * 10 1 2 20 19 F 1.61007 * 90.00124 * 135.00180 * 18 17 16 21 20 F 1.60999 * 90.00115 * 315.00110 * 18 17 16 22 21 F 1.61001 * 90.00192 * 224.99870 * 18 17 16 23 22 F 1.60999 * 90.00047 * 45.00124 * 18 17 16 24 23 C 1.38272 * 120.14709 * 359.97438 * 17 16 15 25 24 C 1.38117 * 120.06785 * 359.79039 * 24 17 16 26 25 C 1.54465 * 106.68424 * 359.84266 * 8 7 6 27 26 H 1.08997 * 110.48622 * 322.42032 * 6 4 2 28 27 H 1.08998 * 110.48396 * 85.06476 * 6 4 2 29 28 H 1.08999 * 110.03089 * 142.89327 * 7 6 4 30 29 H 1.08995 * 110.03204 * 264.32635 * 7 6 4 31 30 H 0.96998 * 120.00393 * 266.45691 * 10 8 7 32 31 H 0.97001 * 120.00135 * 355.37889 * 13 11 10 33 32 H 1.07993 * 120.03720 * 359.96331 * 15 14 13 34 33 H 1.07993 * 119.96228 * 179.97438 * 16 15 14 35 34 H 1.08001 * 119.96791 * 180.02562 * 24 17 16 36 35 H 1.08008 * 120.03580 * 180.02562 * 25 24 17 37 36 H 1.09000 * 110.48234 * 217.70541 * 26 8 7 38 37 H 1.09004 * 110.48797 * 95.07224 * 26 8 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 0.0064 5 1 1.3316 -2.1211 -0.3267 6 6 2.5492 -1.5992 1.4136 7 6 3.7351 -2.5488 1.1457 8 6 4.1777 -2.3003 -0.3069 9 1 4.0763 -3.2156 -0.8899 10 7 5.5678 -1.8388 -0.3359 11 6 6.5750 -2.7343 -0.3548 12 8 6.3297 -3.9251 -0.3482 13 7 7.8538 -2.3097 -0.3820 14 6 8.9003 -3.2356 -0.3038 15 6 10.0679 -2.9104 0.3739 16 6 11.0987 -3.8267 0.4496 17 6 10.9689 -5.0664 -0.1489 18 9 13.5257 -7.3298 0.0437 19 9 11.2672 -7.4265 0.3092 20 9 13.3776 -5.1015 -0.4048 21 9 12.1511 -6.5899 -1.6151 22 9 12.4936 -5.9381 1.5195 23 6 9.8076 -5.3933 -0.8244 24 6 8.7713 -4.4833 -0.8997 25 6 3.2428 -1.2099 -0.8750 26 1 2.8960 -0.6790 1.8838 27 1 1.8015 -2.0891 2.0374 28 1 4.5542 -2.3252 1.8292 29 1 3.4187 -3.5847 1.2676 30 1 5.7635 -0.8888 -0.3414 31 1 8.0489 -1.3624 -0.4556 32 1 10.1700 -1.9421 0.8410 33 1 12.0071 -3.5742 0.9762 34 1 9.7092 -6.3626 -1.2905 35 1 7.8642 -4.7393 -1.4271 36 1 3.0053 -1.4168 -1.9185 37 1 3.6998 -0.2254 -0.7749 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). 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=WATER REAL300013477281.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:07:18 Heat of formation + Delta-G solvation = 201.324864 kcal Electronic energy + Delta-G solvation = -31312.851630 eV Core-core repulsion = 25677.250824 eV Total energy + Delta-G solvation = -5635.600806 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 23.41 seconds Orbital eigenvalues (eV) -44.29261 -44.17681 -44.07000 -44.00204 -43.47957 -42.15985 -40.70923 -39.93955 -38.14598 -36.08341 -34.91695 -34.67218 -32.84302 -30.85494 -29.79409 -28.50280 -24.73362 -23.93983 -22.94793 -22.24825 -21.17498 -20.01145 -19.45582 -19.06279 -17.50553 -17.06541 -16.68879 -16.56293 -16.29629 -16.04186 -15.74493 -15.48364 -15.35062 -15.17930 -15.14295 -15.04404 -14.91207 -14.67468 -14.27761 -14.25459 -14.23583 -14.07792 -14.02965 -13.80290 -13.76790 -13.57905 -13.52300 -13.23268 -12.99497 -12.88346 -12.56087 -12.19437 -12.01676 -11.93512 -11.80623 -11.72410 -11.49317 -11.40536 -11.35838 -10.71904 -10.34926 -10.26170 -10.24653 -9.69936 -9.47723 -5.17184 -4.72720 -3.04211 -0.72586 -0.37601 1.27346 1.69946 2.15169 2.77584 2.89659 3.02155 3.09426 3.41764 3.49372 3.57027 3.87615 3.95360 4.07278 4.21598 4.41962 4.47242 4.48908 4.52253 4.54246 4.62717 4.70124 4.79696 4.80005 4.84881 4.93120 5.06034 5.10258 5.28846 5.30024 5.42228 5.53931 5.78105 6.82333 7.30716 8.04882 8.36858 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.033439 B = 0.002049 C = 0.002023 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 837.132696 B =13664.571476 C =13839.135580 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.753 6.753 2 C 0.475 3.525 3 O -0.728 6.728 4 C -0.154 4.154 5 H 0.072 0.928 6 C -0.100 4.100 7 C -0.115 4.115 8 C 0.173 3.827 9 H 0.097 0.903 10 N -0.714 5.714 11 C 0.706 3.294 12 O -0.599 6.599 13 N -0.662 5.662 14 C 0.197 3.803 15 C -0.064 4.064 16 C -0.081 4.081 17 C 0.311 3.689 18 F -0.219 7.219 19 F -0.167 7.167 20 F -0.156 7.156 21 F -0.164 7.164 22 F -0.159 7.159 23 C -0.089 4.089 24 C -0.072 4.072 25 C -0.101 4.101 26 H 0.050 0.950 27 H 0.061 0.939 28 H 0.081 0.919 29 H 0.080 0.920 30 H 0.414 0.586 31 H 0.439 0.561 32 H 0.227 0.773 33 H 0.200 0.800 34 H 0.182 0.818 35 H 0.185 0.815 36 H 0.072 0.928 37 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.379 -6.056 -0.679 24.160 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 -0.672 6.672 2 C 0.315 3.685 3 O -0.646 6.646 4 C -0.175 4.175 5 H 0.090 0.910 6 C -0.138 4.138 7 C -0.154 4.154 8 C 0.068 3.932 9 H 0.115 0.885 10 N -0.368 5.368 11 C 0.406 3.594 12 O -0.477 6.477 13 N -0.311 5.311 14 C 0.099 3.901 15 C -0.083 4.083 16 C -0.099 4.099 17 C 0.306 3.694 18 F -0.219 7.219 19 F -0.166 7.166 20 F -0.154 7.154 21 F -0.163 7.163 22 F -0.158 7.158 23 C -0.107 4.107 24 C -0.092 4.092 25 C -0.139 4.139 26 H 0.069 0.931 27 H 0.080 0.920 28 H 0.100 0.900 29 H 0.099 0.901 30 H 0.252 0.748 31 H 0.280 0.720 32 H 0.243 0.757 33 H 0.217 0.783 34 H 0.199 0.801 35 H 0.202 0.798 36 H 0.090 0.910 37 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 22.791 -6.650 -0.677 23.751 hybrid contribution 0.747 -0.326 -0.025 0.815 sum 23.538 -6.976 -0.702 24.560 Atomic orbital electron populations 1.90582 1.21068 1.91833 1.63763 1.19213 0.85782 0.88872 0.74661 1.90532 1.74112 1.37019 1.62983 1.22909 0.97776 0.98363 0.98422 0.90978 1.22113 0.97752 0.99103 0.94790 1.22485 0.97067 0.99466 0.96395 1.21421 0.78311 0.97159 0.96314 0.88453 1.45204 1.04492 1.09807 1.77292 1.15948 0.80806 0.85206 0.77427 1.90951 1.83243 1.15612 1.57934 1.42390 1.01923 1.11172 1.75661 1.17986 0.88555 0.90192 0.93385 1.21432 0.87848 1.00567 0.98470 1.21851 1.03484 0.85587 0.98967 1.27720 0.61658 0.69388 1.10663 2.00000 1.86453 1.90787 1.44620 1.99920 1.60946 1.88331 1.67359 1.99919 1.88855 1.63664 1.63009 1.99919 1.99353 1.89422 1.27589 1.99919 1.84938 1.99711 1.31207 1.21707 0.86074 1.04505 0.98408 1.21555 0.96154 0.91400 1.00114 1.22399 0.93740 0.99181 0.98568 0.93093 0.91991 0.90043 0.90105 0.74837 0.71994 0.75692 0.78306 0.80099 0.79828 0.90957 0.90812 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 451. 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 -0.75 -53.96 18.00 19.05 0.34 -53.62 16 2 C 0.47 29.69 7.09 71.23 0.51 30.19 16 3 O -0.73 -48.69 17.00 19.04 0.32 -48.37 16 4 C -0.15 -6.78 3.34 -10.25 -0.03 -6.82 16 5 H 0.07 3.12 8.14 -2.39 -0.02 3.10 16 6 C -0.10 -3.58 6.27 31.67 0.20 -3.38 16 7 C -0.12 -2.93 6.59 31.32 0.21 -2.73 16 8 C 0.17 4.11 3.22 45.79 0.15 4.25 16 9 H 0.10 2.29 7.60 -2.39 -0.02 2.27 16 10 N -0.71 -10.99 5.00 -454.01 -2.27 -13.26 16 11 C 0.71 9.55 8.40 179.05 1.50 11.05 16 12 O -0.60 -12.26 13.46 -3.97 -0.05 -12.31 16 13 N -0.66 -2.56 5.34 -317.18 -1.69 -4.26 16 14 C 0.20 0.79 6.30 38.15 0.24 1.03 16 15 C -0.06 0.08 9.97 22.39 0.22 0.30 16 16 C -0.08 -0.39 8.61 22.25 0.19 -0.20 16 17 C 0.31 4.19 4.82 22.29 0.11 4.30 16 18 F -0.22 -8.25 16.66 44.97 0.75 -7.50 16 19 F -0.17 -4.94 15.30 44.97 0.69 -4.26 16 20 F -0.16 -4.10 15.31 44.97 0.69 -3.42 16 21 F -0.16 -4.68 15.31 44.97 0.69 -3.99 16 22 F -0.16 -4.34 15.30 44.97 0.69 -3.66 16 23 C -0.09 -0.94 8.61 22.25 0.19 -0.75 16 24 C -0.07 -0.59 8.69 22.39 0.19 -0.40 16 25 C -0.10 -3.33 5.94 31.74 0.19 -3.14 16 26 H 0.05 1.98 8.04 -2.39 -0.02 1.96 16 27 H 0.06 2.18 8.14 -2.39 -0.02 2.16 16 28 H 0.08 1.80 7.92 -2.39 -0.02 1.78 16 29 H 0.08 1.91 8.14 -2.39 -0.02 1.89 16 30 H 0.41 4.62 8.38 -92.71 -0.78 3.85 16 31 H 0.44 -1.52 8.84 -92.71 -0.82 -2.34 16 32 H 0.23 -2.29 8.06 -2.91 -0.02 -2.32 16 33 H 0.20 0.51 7.39 -2.91 -0.02 0.49 16 34 H 0.18 2.00 7.39 -2.91 -0.02 1.97 16 35 H 0.18 1.95 6.23 -2.91 -0.02 1.93 16 36 H 0.07 2.26 8.14 -2.39 -0.02 2.24 16 37 H 0.07 2.62 6.93 -2.38 -0.02 2.60 16 Total: -1.00 -101.50 333.87 2.18 -99.32 By element: Atomic # 1 Polarization: 23.43 SS G_CDS: -1.83 Total: 21.60 kcal Atomic # 6 Polarization: 29.85 SS G_CDS: 3.86 Total: 33.72 kcal Atomic # 7 Polarization: -13.55 SS G_CDS: -3.96 Total: -17.51 kcal Atomic # 8 Polarization: -114.91 SS G_CDS: 0.61 Total: -114.30 kcal Atomic # 9 Polarization: -26.33 SS G_CDS: 3.50 Total: -22.82 kcal Total: -101.50 2.18 -99.32 kcal The number of atoms in the molecule is 37 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. REAL300013477281.mol2 38 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 300.640 kcal (2) G-P(sol) polarization free energy of solvation -101.499 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.141 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.184 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.315 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.325 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.41 seconds