Wall clock time and date at job start Tue Jan 14 2020 12:23:13 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 1.21925 * 1 3 3 O 1.21922 * 120.00002 * 2 1 4 4 C 1.50693 * 119.99842 * 179.71862 * 2 1 3 5 5 H 1.09001 * 112.85459 * 279.67053 * 4 2 1 6 6 C 1.53784 * 113.61189 * 50.86748 * 4 2 1 7 7 C 1.53783 * 87.08072 * 139.97930 * 6 4 2 8 8 H 1.09005 * 113.61320 * 220.01852 * 7 6 4 9 9 N 1.46499 * 113.61690 * 89.20179 * 7 6 4 10 10 C 1.34778 * 120.00452 * 155.00436 * 9 7 6 11 11 O 1.21589 * 119.99630 * 359.97438 * 10 9 7 12 12 N 1.34766 * 120.00172 * 179.97438 * 10 9 7 13 13 C 1.39946 * 120.00153 * 175.36490 * 12 10 9 14 14 C 1.38865 * 120.07414 * 215.35773 * 13 12 10 15 15 C 1.38110 * 119.92900 * 179.97438 * 14 13 12 16 16 C 1.38277 * 120.07387 * 0.02562 * 15 14 13 17 Xx 1.81003 * 119.93469 * 179.97438 * 16 15 14 18 17 F 9.67581 * 171.30402 * 304.33599 * 9 1 2 19 18 F 1.60996 * 89.99902 * 134.99686 * 17 16 15 20 19 F 1.61005 * 89.99726 * 314.99837 * 17 16 15 21 20 F 1.60999 * 89.99980 * 224.99734 * 17 16 15 22 21 F 1.61005 * 89.99762 * 44.99754 * 17 16 15 23 22 C 1.38285 * 120.13986 * 359.97438 * 16 15 14 24 23 C 1.38113 * 120.06727 * 359.78537 * 23 16 15 25 24 C 1.53782 * 113.61145 * 148.46870 * 4 2 1 26 25 H 1.08999 * 113.61328 * 254.52240 * 6 4 2 27 26 H 1.08993 * 113.61820 * 25.42659 * 6 4 2 28 27 H 0.97003 * 119.99458 * 334.99166 * 9 7 6 29 28 H 0.96999 * 120.00048 * 355.37115 * 12 10 9 30 29 H 1.07994 * 120.03418 * 359.95747 * 14 13 12 31 30 H 1.07997 * 119.96357 * 179.97438 * 15 14 13 32 31 H 1.08000 * 119.96737 * 180.02562 * 23 16 15 33 32 H 1.07998 * 120.03661 * 180.02562 * 24 23 16 34 33 H 1.08996 * 113.57760 * 334.56828 * 25 4 2 35 34 H 1.09009 * 113.70149 * 105.51733 * 25 4 2 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3050 0.0064 5 1 2.0382 -1.7512 0.9988 6 6 1.5105 -2.2885 -1.0818 7 6 2.9938 -2.6413 -1.2823 8 1 3.2732 -2.7761 -2.3273 9 7 3.4585 -3.7337 -0.4238 10 6 4.5145 -4.4827 -0.7984 11 8 5.0812 -4.2521 -1.8491 12 7 4.9422 -5.4873 -0.0084 13 6 5.9756 -6.3261 -0.4408 14 6 5.9637 -7.6739 -0.1068 15 6 6.9847 -8.4992 -0.5356 16 6 8.0184 -7.9846 -1.2963 17 9 10.5428 -10.0348 -2.3548 18 9 9.2687 -8.4178 -3.3254 19 9 9.4412 -9.7209 -0.3859 20 9 10.4372 -7.9574 -1.4262 21 9 8.2727 -10.1814 -2.2851 22 6 8.0332 -6.6428 -1.6306 23 6 7.0126 -5.8133 -1.2091 24 6 3.3208 -1.2416 -0.7308 25 1 0.9131 -3.1154 -0.6978 26 1 1.0566 -1.8024 -1.9454 27 1 3.0062 -3.9177 0.4144 28 1 4.5338 -5.6290 0.8600 29 1 5.1570 -8.0763 0.4879 30 1 6.9762 -9.5474 -0.2758 31 1 8.8418 -6.2439 -2.2252 32 1 7.0244 -4.7656 -1.4709 33 1 3.3621 -0.4686 -1.4982 34 1 4.1839 -1.2252 -0.0652 RHF calculation, no. of doubly occupied orbitals= 62 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477293.mol2 35 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 12:23:13 Heat of formation + Delta-G solvation = 236.547209 kcal Electronic energy + Delta-G solvation = -29224.679465 eV Core-core repulsion = 23746.143633 eV Total energy + Delta-G solvation = -5478.535832 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 7.25 seconds Orbital eigenvalues (eV) -44.49632 -44.28999 -43.80926 -43.71024 -43.48634 -42.22451 -40.98137 -39.96462 -38.27752 -36.12726 -34.86240 -34.32155 -32.86028 -30.58630 -26.89074 -26.56492 -24.73925 -23.94746 -22.30484 -21.42840 -20.05135 -19.46449 -19.00887 -17.16361 -17.09654 -16.72189 -16.43105 -16.32025 -15.95406 -15.76064 -15.60352 -15.49523 -15.24975 -15.11907 -15.02821 -14.78298 -14.39312 -14.27310 -14.17162 -14.16826 -13.92572 -13.68338 -13.58181 -13.43895 -13.34319 -13.19524 -13.17066 -13.03573 -12.92162 -12.46297 -12.07715 -11.94042 -11.60722 -11.43334 -11.31210 -11.05696 -10.72763 -10.37788 -10.27052 -10.21095 -9.70510 -9.38888 -5.20890 -4.80353 -2.95294 -0.72734 -0.39067 1.20051 1.66517 2.11261 2.76226 2.87219 3.07173 3.09000 3.39938 3.47350 3.59188 3.73334 4.02620 4.03784 4.05610 4.19004 4.46371 4.50046 4.57281 4.72456 4.76592 4.80612 4.83692 4.86690 5.05200 5.14037 5.17959 5.26911 5.61049 5.75542 6.80120 7.27327 8.08043 8.38672 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.036632 B = 0.002254 C = 0.002214 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 764.174851 B =12416.795149 C =12641.376493 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.744 6.744 2 C 0.470 3.530 3 O -0.743 6.743 4 C -0.175 4.175 5 H 0.110 0.890 6 C -0.110 4.110 7 C 0.163 3.837 8 H 0.107 0.893 9 N -0.697 5.697 10 C 0.708 3.292 11 O -0.600 6.600 12 N -0.658 5.658 13 C 0.200 3.800 14 C -0.063 4.063 15 C -0.080 4.080 16 C 0.329 3.671 17 F -0.076 7.076 18 F -0.127 7.127 19 F -0.202 7.202 20 F -0.257 7.257 21 F -0.214 7.214 22 C -0.089 4.089 23 C -0.074 4.074 24 C -0.123 4.123 25 H 0.095 0.905 26 H 0.071 0.929 27 H 0.418 0.582 28 H 0.440 0.560 29 H 0.229 0.771 30 H 0.196 0.804 31 H 0.177 0.823 32 H 0.182 0.818 33 H 0.063 0.937 34 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.769 -23.673 2.968 26.176 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 -0.663 6.663 2 C 0.310 3.690 3 O -0.662 6.662 4 C -0.195 4.195 5 H 0.128 0.872 6 C -0.148 4.148 7 C 0.056 3.944 8 H 0.125 0.875 9 N -0.351 5.351 10 C 0.409 3.591 11 O -0.478 6.478 12 N -0.308 5.308 13 C 0.102 3.898 14 C -0.082 4.082 15 C -0.098 4.098 16 C 0.322 3.678 17 F -0.076 7.076 18 F -0.126 7.126 19 F -0.201 7.201 20 F -0.255 7.255 21 F -0.212 7.212 22 C -0.107 4.107 23 C -0.094 4.094 24 C -0.162 4.162 25 H 0.114 0.886 26 H 0.090 0.910 27 H 0.255 0.745 28 H 0.282 0.718 29 H 0.245 0.755 30 H 0.213 0.787 31 H 0.194 0.806 32 H 0.199 0.801 33 H 0.082 0.918 34 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 10.925 -23.009 2.067 25.555 hybrid contribution 0.807 -0.416 0.193 0.928 sum 11.732 -23.425 2.260 26.296 Atomic orbital electron populations 1.90569 1.20468 1.91814 1.63463 1.19359 0.86008 0.88932 0.74692 1.90572 1.74507 1.37837 1.63266 1.23372 0.97956 0.97836 1.00322 0.87207 1.22953 0.95561 0.98114 0.98200 1.21525 0.93624 0.84449 0.94782 0.87532 1.44539 1.32054 1.32864 1.25648 1.15902 0.80706 0.79388 0.83141 1.90964 1.59268 1.72012 1.25581 1.42327 1.36204 1.30185 1.22047 1.17968 0.87009 0.90070 0.94786 1.21429 0.97228 0.87865 1.01713 1.21796 0.87821 1.05886 0.94274 1.27402 0.62688 0.73343 1.04342 1.99965 1.74229 1.86434 1.46958 1.99950 1.64722 1.53959 1.93985 1.99914 1.80263 1.92710 1.47214 1.99924 1.86715 1.87379 1.51500 1.99929 1.87101 1.57033 1.77148 1.21664 1.01612 0.86356 1.01047 1.21557 0.88722 1.00666 0.98504 1.23135 0.96362 0.96981 0.99751 0.88628 0.90999 0.74457 0.71796 0.75461 0.78685 0.80593 0.80083 0.91789 0.90750 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 148. 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 -0.74 -51.78 17.85 19.04 0.34 -51.44 16 2 C 0.47 29.36 7.46 71.23 0.53 29.89 16 3 O -0.74 -52.18 17.46 19.05 0.33 -51.84 16 4 C -0.17 -7.27 4.10 -11.01 -0.05 -7.31 16 5 H 0.11 3.88 8.14 -2.39 -0.02 3.86 16 6 C -0.11 -3.55 7.27 31.12 0.23 -3.33 16 7 C 0.16 4.18 4.33 45.58 0.20 4.38 16 8 H 0.11 2.79 7.46 -2.38 -0.02 2.77 16 9 N -0.70 -10.92 5.27 -455.01 -2.40 -13.32 16 10 C 0.71 10.24 8.41 179.06 1.51 11.74 16 11 O -0.60 -13.41 13.38 -3.99 -0.05 -13.47 16 12 N -0.66 -2.75 5.34 -317.18 -1.69 -4.44 16 13 C 0.20 0.96 6.30 38.15 0.24 1.20 16 14 C -0.06 0.04 9.97 22.39 0.22 0.27 16 15 C -0.08 -0.48 8.61 22.25 0.19 -0.29 16 16 C 0.33 4.89 4.82 22.29 0.11 4.99 16 17 F -0.08 -2.62 16.66 44.97 0.75 -1.87 16 18 F -0.13 -3.63 15.30 44.97 0.69 -2.95 16 19 F -0.20 -5.66 15.31 44.97 0.69 -4.97 16 20 F -0.26 -7.85 15.31 44.97 0.69 -7.16 16 21 F -0.21 -5.90 15.30 44.97 0.69 -5.21 16 22 C -0.09 -1.09 8.61 22.25 0.19 -0.89 16 23 C -0.07 -0.73 8.69 22.39 0.19 -0.53 16 24 C -0.12 -4.35 7.12 31.18 0.22 -4.13 16 25 H 0.10 2.50 8.14 -2.39 -0.02 2.48 16 26 H 0.07 2.66 8.09 -2.39 -0.02 2.65 16 27 H 0.42 4.02 8.72 -92.71 -0.81 3.21 16 28 H 0.44 -1.71 8.84 -92.71 -0.82 -2.53 16 29 H 0.23 -2.34 8.06 -2.91 -0.02 -2.37 16 30 H 0.20 0.80 7.39 -2.91 -0.02 0.78 16 31 H 0.18 2.29 7.39 -2.91 -0.02 2.27 16 32 H 0.18 2.31 6.23 -2.91 -0.02 2.29 16 33 H 0.06 2.63 8.01 -2.39 -0.02 2.61 16 34 H 0.07 2.39 8.14 -2.38 -0.02 2.37 16 Total: -1.00 -102.28 317.49 1.99 -100.29 By element: Atomic # 1 Polarization: 22.22 SS G_CDS: -1.83 Total: 20.39 kcal Atomic # 6 Polarization: 32.20 SS G_CDS: 3.79 Total: 35.99 kcal Atomic # 7 Polarization: -13.67 SS G_CDS: -4.09 Total: -17.76 kcal Atomic # 8 Polarization: -117.37 SS G_CDS: 0.62 Total: -116.75 kcal Atomic # 9 Polarization: -25.66 SS G_CDS: 3.50 Total: -22.16 kcal Total: -102.28 1.99 -100.29 kcal The number of atoms in the molecule is 34 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. REAL300013477293.mol2 35 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 336.841 kcal (2) G-P(sol) polarization free energy of solvation -102.282 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.559 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.988 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.294 kcal (6) G-S(sol) free energy of system = (1) + (5) 236.547 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.25 seconds