Wall clock time and date at job start Mon Jan 13 2020 17:44:08 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 1.21920 * 1 3 3 O 1.21930 * 120.00070 * 2 1 4 4 C 1.50700 * 120.00317 * 179.72705 * 2 1 3 5 5 C 1.53007 * 109.46666 * 349.48212 * 4 2 1 6 6 C 1.52993 * 112.84964 * 304.24007 * 5 4 2 7 7 C 1.50699 * 109.47526 * 302.48781 * 6 5 4 8 8 O 1.21292 * 119.99736 * 354.17335 * 7 6 5 9 9 N 1.34767 * 120.00479 * 174.17308 * 7 6 5 10 10 C 1.39925 * 120.00343 * 185.95877 * 9 7 6 11 11 C 1.38852 * 120.06872 * 34.29360 * 10 9 7 12 12 C 1.38135 * 119.92813 * 180.02562 * 11 10 9 13 13 C 1.38254 * 120.07225 * 0.02562 * 12 11 10 14 14 C 1.38313 * 120.14066 * 359.97438 * 13 12 11 15 Xx 1.80994 * 119.96278 * 180.02562 * 14 13 12 16 15 F 9.03379 * 127.58505 * 83.98917 * 6 1 2 17 16 F 1.61007 * 90.00197 * 315.00007 * 15 14 13 18 17 F 1.60998 * 90.00092 * 135.00246 * 15 14 13 19 18 F 1.61004 * 90.00277 * 44.99986 * 15 14 13 20 19 F 1.60997 * 90.00092 * 225.00223 * 15 14 13 21 20 C 1.38082 * 120.06768 * 359.68137 * 14 13 12 22 21 C 1.53776 * 113.61355 * 75.54974 * 5 4 2 23 22 C 1.53783 * 87.08522 * 89.11485 * 22 5 4 24 23 C 1.53779 * 87.07856 * 25.42956 * 23 22 5 25 24 H 1.09001 * 109.47215 * 109.47501 * 4 2 1 26 25 H 1.08991 * 109.47330 * 229.48234 * 4 2 1 27 26 H 1.09007 * 109.47165 * 62.48856 * 6 5 4 28 27 H 1.08996 * 109.47007 * 182.48453 * 6 5 4 29 28 H 0.97000 * 119.99814 * 5.96309 * 9 7 6 30 29 H 1.08000 * 120.03358 * 359.97356 * 11 10 9 31 30 H 1.08002 * 119.96081 * 179.97438 * 12 11 10 32 31 H 1.08001 * 119.92861 * 179.97438 * 13 12 11 33 32 H 1.08004 * 120.03293 * 179.97438 * 21 14 13 34 33 H 1.08999 * 113.61585 * 203.66069 * 22 5 4 35 34 H 1.09002 * 113.61597 * 334.56372 * 22 5 4 36 35 H 1.08997 * 113.61567 * 139.97799 * 23 22 5 37 36 H 1.09004 * 113.61312 * 270.88664 * 23 22 5 38 37 H 1.09000 * 113.61936 * 220.02032 * 24 23 22 39 38 H 1.09000 * 113.61514 * 89.11511 * 24 23 22 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 1.9728 -1.3050 0.0062 5 6 0.9994 -2.4546 0.2750 6 6 0.2067 -2.2712 1.5706 7 6 1.1613 -2.1323 2.7284 8 8 2.3523 -2.2811 2.5535 9 7 0.6918 -1.8430 3.9580 10 6 1.5838 -1.5911 5.0063 11 6 2.7895 -0.9501 4.7548 12 6 3.6683 -0.7034 5.7917 13 6 3.3485 -1.0945 7.0787 14 6 2.1483 -1.7333 7.3324 15 9 1.3655 -2.6949 10.5198 16 9 3.2222 -2.8280 9.2077 17 9 0.2463 -1.6573 8.8307 18 9 2.2267 -0.8129 9.5718 19 9 1.2418 -3.6724 8.4666 20 6 1.2625 -1.9764 6.3014 21 6 0.1264 -2.8188 -0.9373 22 6 1.2438 -3.7910 -1.3509 23 6 1.6370 -3.8470 0.1348 24 1 2.4512 -1.4530 -0.9620 25 1 2.7326 -1.2821 0.7873 26 1 -0.4077 -1.3738 1.4967 27 1 -0.4343 -3.1381 1.7302 28 1 -0.2646 -1.8093 4.1165 29 1 3.0404 -0.6454 3.7495 30 1 4.6064 -0.2052 5.5967 31 1 4.0374 -0.9009 7.8875 32 1 0.3256 -2.4756 6.5002 33 1 -0.8069 -3.3145 -0.6702 34 1 -0.0160 -1.9945 -1.6362 35 1 0.8751 -4.7396 -1.7410 36 1 2.0041 -3.3373 -1.9868 37 1 2.7141 -3.8529 0.3016 38 1 1.1167 -4.6238 0.6951 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674689.mol2 39 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 17:44:08 Heat of formation + Delta-G solvation = 224.111513 kcal Electronic energy + Delta-G solvation = -32563.706709 eV Core-core repulsion = 26994.519916 eV Total energy + Delta-G solvation = -5569.186792 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 35.30 seconds Orbital eigenvalues (eV) -44.33123 -44.18607 -44.13213 -44.03481 -43.47997 -42.26077 -41.02698 -39.62806 -38.67501 -36.22360 -34.73829 -32.59063 -32.32918 -30.96390 -29.20290 -26.39428 -24.97834 -24.29214 -23.29737 -21.47076 -20.47778 -19.31874 -18.63458 -18.15589 -17.81735 -17.11214 -16.59172 -16.29170 -16.13226 -15.79412 -15.51581 -15.29114 -15.22488 -15.14217 -15.02525 -14.92521 -14.80052 -14.70522 -14.26596 -14.12575 -14.09614 -13.99304 -13.85222 -13.69370 -13.63765 -13.55973 -13.54479 -13.29754 -13.19690 -12.70350 -12.41265 -12.24163 -12.21757 -11.93821 -11.82860 -11.41650 -11.35161 -11.29874 -11.02140 -10.86426 -10.62126 -10.16551 -10.04357 -9.84212 -9.31574 -5.20532 -4.74671 -3.22751 -0.73514 -0.56114 1.31919 1.63371 1.96663 2.78413 3.11345 3.17155 3.23286 3.40615 3.57832 3.70536 3.78569 3.86557 4.02245 4.11975 4.20074 4.32643 4.38085 4.52661 4.65045 4.70526 4.72194 4.84100 4.86621 4.93379 4.95260 5.00782 5.11433 5.19606 5.21380 5.22094 5.45762 5.58827 5.70118 6.07149 6.87270 8.16118 8.50040 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.019793 B = 0.002989 C = 0.002863 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1414.304537 B = 9365.521399 C = 9776.931213 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.708 6.708 2 C 0.474 3.526 3 O -0.759 6.759 4 C -0.151 4.151 5 C -0.045 4.045 6 C -0.128 4.128 7 C 0.524 3.476 8 O -0.523 6.523 9 N -0.663 5.663 10 C 0.218 3.782 11 C -0.116 4.116 12 C -0.005 4.005 13 C -0.117 4.117 14 C 0.357 3.643 15 F -0.219 7.219 16 F -0.150 7.150 17 F -0.169 7.169 18 F -0.156 7.156 19 F -0.163 7.163 20 C -0.149 4.149 21 C -0.122 4.122 22 C -0.136 4.136 23 C -0.115 4.115 24 H 0.056 0.944 25 H 0.078 0.922 26 H 0.102 0.898 27 H 0.132 0.868 28 H 0.435 0.565 29 H 0.159 0.841 30 H 0.228 0.772 31 H 0.198 0.802 32 H 0.190 0.810 33 H 0.098 0.902 34 H 0.033 0.967 35 H 0.090 0.910 36 H 0.064 0.936 37 H 0.059 0.941 38 H 0.099 0.901 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.334 -9.050 8.201 12.660 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 -0.625 6.625 2 C 0.314 3.686 3 O -0.680 6.680 4 C -0.190 4.190 5 C -0.045 4.045 6 C -0.167 4.167 7 C 0.315 3.685 8 O -0.397 6.397 9 N -0.310 5.310 10 C 0.121 3.879 11 C -0.136 4.136 12 C -0.022 4.022 13 C -0.135 4.135 14 C 0.351 3.649 15 F -0.219 7.219 16 F -0.149 7.149 17 F -0.168 7.168 18 F -0.154 7.154 19 F -0.162 7.162 20 C -0.169 4.169 21 C -0.160 4.160 22 C -0.173 4.173 23 C -0.152 4.152 24 H 0.075 0.925 25 H 0.096 0.904 26 H 0.120 0.880 27 H 0.150 0.850 28 H 0.275 0.725 29 H 0.176 0.824 30 H 0.244 0.756 31 H 0.215 0.785 32 H 0.207 0.793 33 H 0.117 0.883 34 H 0.052 0.948 35 H 0.109 0.891 36 H 0.083 0.917 37 H 0.078 0.922 38 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 3.910 -8.821 7.900 12.470 hybrid contribution -0.902 -0.086 1.258 1.550 sum 3.009 -8.907 9.158 13.124 Atomic orbital electron populations 1.90490 1.18764 1.91288 1.61992 1.19160 0.86532 0.87988 0.74950 1.90586 1.74902 1.38081 1.64401 1.22186 0.99378 0.96184 1.01279 1.21160 0.95479 0.94010 0.93868 1.21893 0.98004 1.06414 0.90418 1.21409 0.90177 0.73646 0.83265 1.90648 1.17543 1.48083 1.83474 1.43784 1.11045 1.69346 1.06788 1.17296 0.92447 0.94542 0.83665 1.22040 0.93104 0.95489 1.02933 1.21756 1.01031 0.95740 0.83715 1.22180 0.94473 0.97403 0.99413 1.27161 0.94432 1.03361 0.39932 2.00000 1.39783 1.89077 1.93005 1.99920 1.20145 1.96286 1.98502 1.99919 1.36855 1.99636 1.80391 1.99918 1.52805 1.66040 1.96685 1.99919 1.63850 1.77267 1.75154 1.21198 1.05000 1.04880 0.85843 1.22895 0.98092 0.98128 0.96864 1.22800 0.98042 0.99776 0.96662 1.22955 1.00606 0.95290 0.96392 0.92548 0.90403 0.88008 0.85042 0.72469 0.82391 0.75564 0.78517 0.79333 0.88325 0.94813 0.89132 0.91695 0.92214 0.88237 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 714. 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 -0.71 -43.63 14.16 19.05 0.27 -43.36 16 2 C 0.47 28.46 7.57 71.24 0.54 29.00 16 3 O -0.76 -52.80 18.00 19.02 0.34 -52.45 16 4 C -0.15 -6.93 4.75 29.85 0.14 -6.78 16 5 C -0.04 -1.55 0.11 -51.66 -0.01 -1.55 16 6 C -0.13 -3.82 4.72 29.85 0.14 -3.68 16 7 C 0.52 14.48 7.18 87.66 0.63 15.11 16 8 O -0.52 -16.59 11.23 -3.07 -0.03 -16.62 16 9 N -0.66 -13.10 5.34 -303.51 -1.62 -14.72 16 10 C 0.22 3.94 6.26 38.15 0.24 4.18 16 11 C -0.12 -2.01 8.65 22.39 0.19 -1.82 16 12 C -0.01 -0.05 10.04 22.25 0.22 0.18 16 13 C -0.12 -1.45 8.62 22.29 0.19 -1.26 16 14 C 0.36 6.95 4.82 22.25 0.11 7.06 16 15 F -0.22 -8.83 16.66 44.97 0.75 -8.08 16 16 F -0.15 -4.58 15.31 44.97 0.69 -3.89 16 17 F -0.17 -5.48 15.29 44.97 0.69 -4.79 16 18 F -0.16 -4.80 15.31 44.97 0.69 -4.11 16 19 F -0.16 -5.27 15.32 44.97 0.69 -4.58 16 20 C -0.15 -2.53 8.53 22.39 0.19 -2.34 16 21 C -0.12 -3.99 6.70 31.12 0.21 -3.78 16 22 C -0.14 -3.61 7.73 31.12 0.24 -3.37 16 23 C -0.12 -3.10 6.54 31.12 0.20 -2.90 16 24 H 0.06 2.55 7.31 -2.39 -0.02 2.54 16 25 H 0.08 3.56 5.93 -2.39 -0.01 3.54 16 26 H 0.10 3.78 5.92 -2.38 -0.01 3.77 16 27 H 0.13 2.67 8.13 -2.39 -0.02 2.65 16 28 H 0.43 5.94 8.82 -92.71 -0.82 5.12 16 29 H 0.16 3.65 6.51 -2.91 -0.02 3.63 16 30 H 0.23 0.29 8.06 -2.91 -0.02 0.27 16 31 H 0.20 1.79 7.39 -2.91 -0.02 1.77 16 32 H 0.19 2.86 7.39 -2.91 -0.02 2.84 16 33 H 0.10 2.64 8.10 -2.39 -0.02 2.62 16 34 H 0.03 1.36 7.66 -2.39 -0.02 1.34 16 35 H 0.09 1.87 8.14 -2.39 -0.02 1.85 16 36 H 0.06 1.86 7.60 -2.38 -0.02 1.84 16 37 H 0.06 1.71 8.10 -2.39 -0.02 1.69 16 38 H 0.10 2.12 8.09 -2.39 -0.02 2.10 16 Total: -1.00 -91.63 331.99 4.62 -87.00 By element: Atomic # 1 Polarization: 38.64 SS G_CDS: -1.08 Total: 37.56 kcal Atomic # 6 Polarization: 24.81 SS G_CDS: 3.24 Total: 28.05 kcal Atomic # 7 Polarization: -13.10 SS G_CDS: -1.62 Total: -14.72 kcal Atomic # 8 Polarization: -113.01 SS G_CDS: 0.58 Total: -112.43 kcal Atomic # 9 Polarization: -28.96 SS G_CDS: 3.50 Total: -25.46 kcal Total: -91.63 4.62 -87.00 kcal The number of atoms in the molecule is 38 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. REAL300000674689.mol2 39 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 311.116 kcal (2) G-P(sol) polarization free energy of solvation -91.627 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.489 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.623 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.004 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.112 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.30 seconds