Wall clock time and date at job start Mon Jan 13 2020 17:54:50 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 1.21921 * 1 3 3 O 1.21924 * 120.00173 * 2 1 4 4 C 1.50699 * 120.00072 * 179.71719 * 2 1 3 5 5 C 1.53788 * 113.61417 * 52.50806 * 4 2 1 6 6 C 1.53780 * 87.08069 * 139.97893 * 5 4 2 7 7 C 1.50700 * 113.61236 * 220.01764 * 6 5 4 8 8 O 1.21296 * 119.99954 * 0.02562 * 7 6 5 9 9 N 1.34776 * 120.00092 * 180.02562 * 7 6 5 10 10 C 1.39930 * 119.99722 * 175.36454 * 9 7 6 11 11 C 1.38844 * 120.07358 * 35.33535 * 10 9 7 12 12 C 1.38135 * 119.93199 * 180.02562 * 11 10 9 13 13 C 1.38260 * 120.06604 * 0.02562 * 12 11 10 14 14 C 1.38301 * 120.14674 * 0.02562 * 13 12 11 15 Xx 1.80997 * 119.97087 * 179.97438 * 14 13 12 16 15 F 8.96553 * 160.59490 * 261.34456 * 6 1 2 17 16 F 1.61001 * 89.99884 * 314.99958 * 15 14 13 18 17 F 1.60994 * 90.00191 * 134.99729 * 15 14 13 19 18 F 1.61010 * 89.99666 * 44.99703 * 15 14 13 20 19 F 1.60997 * 90.00162 * 224.99841 * 15 14 13 21 20 C 1.38096 * 120.06489 * 359.67501 * 14 13 12 22 21 C 1.53782 * 87.08193 * 334.56439 * 6 5 4 23 22 H 1.08994 * 112.85311 * 281.19862 * 4 2 1 24 23 H 1.09000 * 113.60889 * 254.52800 * 5 4 2 25 24 H 1.08998 * 113.61268 * 25.42647 * 5 4 2 26 25 H 1.08994 * 113.61301 * 89.20125 * 6 5 4 27 26 H 0.96995 * 119.99984 * 355.36098 * 9 7 6 28 27 H 1.08007 * 120.03682 * 359.97438 * 11 10 9 29 28 H 1.08002 * 119.96900 * 179.97438 * 12 11 10 30 29 H 1.08005 * 119.92416 * 179.97438 * 13 12 11 31 30 H 1.08004 * 120.03443 * 179.97438 * 21 14 13 32 31 H 1.08999 * 113.61592 * 270.88636 * 22 6 5 33 32 H 1.09004 * 113.61036 * 139.98047 * 22 6 5 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 1.5380 -2.2729 -1.1068 6 6 3.0259 -2.6228 -1.2755 7 6 3.4479 -2.7885 -2.7127 8 8 2.6372 -2.6444 -3.6033 9 7 4.7262 -3.0968 -3.0084 10 6 5.0969 -3.3461 -4.3345 11 6 4.5003 -2.6373 -5.3687 12 6 4.8680 -2.8860 -6.6767 13 6 5.8288 -3.8401 -6.9567 14 6 6.4242 -4.5486 -5.9290 15 9 8.8034 -6.9026 -6.6313 16 9 6.7590 -6.3708 -7.4896 17 9 8.6028 -5.2231 -5.1123 18 9 8.3828 -4.7821 -7.3353 19 9 6.9791 -6.8117 -5.2666 20 6 6.0654 -4.3002 -4.6188 21 6 3.3375 -1.2318 -0.6985 22 1 2.0154 -1.7643 0.9940 23 1 0.9315 -3.1051 -0.7495 24 1 1.1055 -1.7745 -1.9744 25 1 3.3559 -3.4445 -0.6400 26 1 5.3891 -3.1459 -2.3021 27 1 3.7488 -1.8927 -5.1507 28 1 4.4041 -2.3353 -7.4816 29 1 6.1143 -4.0330 -7.9803 30 1 6.5304 -4.8541 -3.8166 31 1 3.3970 -0.4488 -1.4544 32 1 4.1838 -1.2237 -0.0115 RHF calculation, no. of doubly occupied orbitals= 59 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674697.mol2 33 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 17:54:50 Heat of formation + Delta-G solvation = 225.822245 kcal Electronic energy + Delta-G solvation = -27632.306979 eV Core-core repulsion = 22374.269608 eV Total energy + Delta-G solvation = -5258.037371 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 312.080 amu Computer time = 13.48 seconds Orbital eigenvalues (eV) -44.56209 -44.31205 -43.88259 -43.73571 -43.45950 -42.30261 -40.86775 -39.68807 -37.74712 -36.27347 -34.86713 -32.54705 -31.52491 -28.26794 -26.57697 -24.63203 -24.25051 -22.53323 -20.89938 -19.86004 -18.96737 -18.22680 -17.85977 -17.08363 -16.64554 -16.50960 -15.94521 -15.65472 -15.48322 -15.34360 -15.23934 -14.97995 -14.94853 -14.79880 -14.67304 -14.34135 -14.21816 -14.02908 -13.95316 -13.59689 -13.49803 -13.42438 -13.34741 -13.29269 -13.05616 -12.83713 -12.49919 -12.32923 -12.12512 -12.10808 -11.95482 -11.26811 -11.09710 -11.04621 -10.76307 -10.35162 -10.24960 -9.88322 -9.40987 -5.24164 -4.80146 -3.10792 -0.69669 -0.54927 1.21569 1.54749 1.97182 2.79764 3.04272 3.14037 3.25531 3.34018 3.48194 3.61751 3.65460 3.79220 3.95682 4.10121 4.21530 4.41447 4.59846 4.67776 4.71601 4.76383 4.82539 4.83920 4.88504 5.04707 5.15735 5.20349 5.51742 6.06460 6.79453 8.06618 8.37450 Molecular weight = 312.08amu Principal moments of inertia in cm(-1) A = 0.030540 B = 0.003004 C = 0.002922 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 916.597055 B = 9318.443601 C = 9578.955074 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.746 6.746 2 C 0.471 3.529 3 O -0.739 6.739 4 C -0.183 4.183 5 C -0.095 4.095 6 C -0.108 4.108 7 C 0.538 3.462 8 O -0.536 6.536 9 N -0.651 5.651 10 C 0.210 3.790 11 C -0.110 4.110 12 C -0.013 4.013 13 C -0.119 4.119 14 C 0.373 3.627 15 F -0.075 7.075 16 F -0.203 7.203 17 F -0.265 7.265 18 F -0.205 7.205 19 F -0.120 7.120 20 C -0.149 4.149 21 C -0.088 4.088 22 H 0.114 0.886 23 H 0.086 0.914 24 H 0.056 0.944 25 H 0.170 0.830 26 H 0.440 0.560 27 H 0.172 0.828 28 H 0.226 0.774 29 H 0.193 0.807 30 H 0.191 0.809 31 H 0.058 0.942 32 H 0.107 0.893 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.130 -12.496 -12.928 22.264 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 -0.665 6.665 2 C 0.312 3.688 3 O -0.658 6.658 4 C -0.203 4.203 5 C -0.133 4.133 6 C -0.128 4.128 7 C 0.327 3.673 8 O -0.411 6.411 9 N -0.298 5.298 10 C 0.113 3.887 11 C -0.130 4.130 12 C -0.030 4.030 13 C -0.137 4.137 14 C 0.367 3.633 15 F -0.075 7.075 16 F -0.201 7.201 17 F -0.263 7.263 18 F -0.204 7.204 19 F -0.119 7.119 20 C -0.169 4.169 21 C -0.126 4.126 22 H 0.132 0.868 23 H 0.104 0.896 24 H 0.074 0.926 25 H 0.187 0.813 26 H 0.282 0.718 27 H 0.189 0.811 28 H 0.243 0.757 29 H 0.210 0.790 30 H 0.208 0.792 31 H 0.077 0.923 32 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges 12.274 -12.005 -13.432 21.799 hybrid contribution 1.188 -0.964 0.375 1.575 sum 13.462 -12.970 -13.058 22.802 Atomic orbital electron populations 1.90572 1.20705 1.91789 1.63469 1.19303 0.86003 0.88873 0.74666 1.90559 1.74373 1.37541 1.63295 1.23339 0.98593 0.97905 1.00507 1.22525 0.95143 0.98292 0.97344 1.22848 0.97333 1.00953 0.91696 1.21028 0.80653 0.73575 0.92014 1.90708 1.52529 1.48518 1.49329 1.43578 1.11345 1.68264 1.06621 1.17275 0.93814 0.90712 0.86897 1.22231 0.99517 0.99107 0.92104 1.21804 0.90715 0.92287 0.98196 1.22237 0.96524 0.92662 1.02297 1.26878 0.67333 0.75730 0.93347 1.99963 1.91240 1.17388 1.98894 1.99933 1.99470 1.91028 1.29697 1.99925 1.80340 1.49213 1.96824 1.99913 1.94327 1.31367 1.94784 1.99949 1.76012 1.90491 1.45434 1.21322 1.00951 0.99130 0.95469 1.22561 0.97104 0.93631 0.99261 0.86840 0.89587 0.92557 0.81270 0.71847 0.81075 0.75725 0.79010 0.79210 0.92304 0.87498 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 362. 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 -53.54 17.88 19.05 0.34 -53.20 16 2 C 0.47 29.98 7.47 71.24 0.53 30.51 16 3 O -0.74 -51.62 17.41 19.04 0.33 -51.28 16 4 C -0.18 -7.86 4.23 -11.01 -0.05 -7.90 16 5 C -0.09 -3.38 6.86 31.12 0.21 -3.17 16 6 C -0.11 -2.44 4.15 -11.01 -0.05 -2.48 16 7 C 0.54 11.14 7.20 87.66 0.63 11.78 16 8 O -0.54 -14.82 13.35 -3.08 -0.04 -14.86 16 9 N -0.65 -7.82 5.34 -303.50 -1.62 -9.44 16 10 C 0.21 2.49 6.29 38.15 0.24 2.73 16 11 C -0.11 -1.18 8.70 22.39 0.19 -0.99 16 12 C -0.01 -0.06 10.04 22.25 0.22 0.16 16 13 C -0.12 -1.13 8.62 22.29 0.19 -0.93 16 14 C 0.37 6.07 4.82 22.25 0.11 6.18 16 15 F -0.08 -2.57 16.66 44.97 0.75 -1.83 16 16 F -0.20 -5.70 15.32 44.97 0.69 -5.02 16 17 F -0.26 -8.01 15.29 44.97 0.69 -7.33 16 18 F -0.21 -6.00 15.30 44.97 0.69 -5.31 16 19 F -0.12 -3.32 15.33 44.97 0.69 -2.63 16 20 C -0.15 -1.86 8.54 22.39 0.19 -1.67 16 21 C -0.09 -2.75 6.85 31.12 0.21 -2.54 16 22 H 0.11 4.26 8.14 -2.39 -0.02 4.24 16 23 H 0.09 2.71 8.14 -2.39 -0.02 2.69 16 24 H 0.06 2.42 7.38 -2.39 -0.02 2.40 16 25 H 0.17 2.15 8.14 -2.39 -0.02 2.13 16 26 H 0.44 2.33 8.82 -92.71 -0.82 1.51 16 27 H 0.17 2.44 6.24 -2.91 -0.02 2.42 16 28 H 0.23 -0.73 8.06 -2.91 -0.02 -0.75 16 29 H 0.19 1.44 7.39 -2.91 -0.02 1.42 16 30 H 0.19 2.06 7.39 -2.91 -0.02 2.04 16 31 H 0.06 2.19 7.93 -2.39 -0.02 2.17 16 32 H 0.11 2.57 8.14 -2.39 -0.02 2.55 16 Total: -1.00 -100.53 301.42 4.14 -96.39 By element: Atomic # 1 Polarization: 23.84 SS G_CDS: -1.02 Total: 22.82 kcal Atomic # 6 Polarization: 29.02 SS G_CDS: 2.65 Total: 31.67 kcal Atomic # 7 Polarization: -7.82 SS G_CDS: -1.62 Total: -9.44 kcal Atomic # 8 Polarization: -119.97 SS G_CDS: 0.63 Total: -119.34 kcal Atomic # 9 Polarization: -25.61 SS G_CDS: 3.50 Total: -22.10 kcal Total: -100.53 4.14 -96.39 kcal The number of atoms in the molecule is 32 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. REAL300000674697.mol2 33 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 322.214 kcal (2) G-P(sol) polarization free energy of solvation -100.535 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 221.679 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.143 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.392 kcal (6) G-S(sol) free energy of system = (1) + (5) 225.822 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.48 seconds