Wall clock time and date at job start Mon Jan 13 2020 17:48:34 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 1.21926 * 1 3 3 O 1.21917 * 120.00157 * 2 1 4 4 C 1.50702 * 119.99616 * 179.72876 * 2 1 3 5 5 C 1.52996 * 112.85088 * 292.41619 * 4 2 1 6 6 C 1.50702 * 109.47244 * 298.56638 * 5 4 2 7 7 O 1.21283 * 119.99765 * 355.54023 * 6 5 4 8 8 N 1.34773 * 119.99882 * 175.53666 * 6 5 4 9 9 C 1.39927 * 119.99805 * 174.44592 * 8 6 5 10 10 C 1.38859 * 120.06928 * 35.74008 * 9 8 6 11 11 C 1.38134 * 119.92612 * 180.02562 * 10 9 8 12 12 C 1.38254 * 120.07330 * 0.02562 * 11 10 9 13 13 C 1.38303 * 120.14372 * 359.97438 * 12 11 10 14 Xx 1.81003 * 119.96900 * 179.97438 * 13 12 11 15 14 F 8.95676 * 132.32274 * 90.89074 * 5 1 2 16 15 F 1.61001 * 89.99710 * 315.00016 * 14 13 12 17 16 F 1.60998 * 89.99949 * 135.00039 * 14 13 12 18 17 F 1.61006 * 89.99694 * 45.00174 * 14 13 12 19 18 F 1.60999 * 90.00222 * 224.99954 * 14 13 12 20 19 C 1.38101 * 120.06736 * 359.67842 * 13 12 11 21 20 C 1.53780 * 113.61325 * 63.72448 * 4 2 1 22 21 C 1.53786 * 87.08249 * 89.11430 * 21 4 2 23 22 C 1.53781 * 87.07979 * 25.42958 * 22 21 4 24 23 H 1.08997 * 109.47425 * 58.56561 * 5 4 2 25 24 H 1.09000 * 109.47017 * 178.56666 * 5 4 2 26 25 H 0.96999 * 120.00719 * 354.45350 * 8 6 5 27 26 H 1.07997 * 120.03171 * 359.97438 * 10 9 8 28 27 H 1.07999 * 119.95894 * 179.97438 * 11 10 9 29 28 H 1.08000 * 119.93066 * 179.97438 * 12 11 10 30 29 H 1.07996 * 120.03098 * 179.97438 * 20 13 12 31 30 H 1.09005 * 113.61461 * 203.66067 * 21 4 2 32 31 H 1.09001 * 113.61547 * 334.56543 * 21 4 2 33 32 H 1.08996 * 113.61333 * 139.97647 * 22 21 4 34 33 H 1.08999 * 113.61171 * 270.88226 * 22 21 4 35 34 H 1.09000 * 113.61725 * 220.01935 * 23 22 21 36 35 H 1.09006 * 113.60955 * 89.11607 * 23 22 21 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 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 6 1.8041 -2.0823 1.3132 6 6 2.3477 -1.2655 2.4571 7 8 2.8958 -0.2058 2.2388 8 7 2.2245 -1.7124 3.7226 9 6 2.8296 -1.0139 4.7732 10 6 2.8950 0.3728 4.7402 11 6 3.4935 1.0593 5.7787 12 6 4.0274 0.3674 6.8500 13 6 3.9638 -1.0137 6.8859 14 9 5.2857 -2.7161 9.5412 15 9 5.9809 -0.9894 8.2271 16 9 3.3490 -2.8402 8.3536 17 9 3.9783 -0.8692 9.3040 18 9 5.3516 -2.9604 7.2768 19 6 3.3605 -1.7056 5.8542 20 6 1.7404 -2.1565 -1.2533 21 6 2.9303 -1.4112 -1.8808 22 6 3.4360 -1.1738 -0.4481 23 1 0.7464 -2.2848 1.4818 24 1 2.3485 -3.0244 1.2486 25 1 1.7166 -2.5184 3.9051 26 1 2.4792 0.9137 3.9030 27 1 3.5450 2.1378 5.7534 28 1 4.4951 0.9065 7.6605 29 1 3.3116 -2.7841 5.8827 30 1 1.9227 -3.2203 -1.1010 31 1 0.7897 -1.9553 -1.7470 32 1 3.5831 -2.0518 -2.4737 33 1 2.6471 -0.4963 -2.4012 34 1 3.8541 -0.1794 -0.2918 35 1 4.0818 -1.9690 -0.0757 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 REAL300000674692.mol2 36 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 17:48:34 Heat of formation + Delta-G solvation = 228.455109 kcal Electronic energy + Delta-G solvation = -30351.162952 eV Core-core repulsion = 24937.702131 eV Total energy + Delta-G solvation = -5413.460821 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 326.095 amu Computer time = 9.09 seconds Orbital eigenvalues (eV) -44.30829 -44.18913 -44.08558 -44.01324 -43.50773 -42.19338 -41.00497 -39.64982 -37.70707 -36.18295 -34.66794 -32.55918 -32.33540 -30.49794 -26.38257 -25.79116 -24.25712 -23.76071 -22.14798 -21.45772 -19.22420 -18.42081 -18.07158 -17.84596 -17.08020 -16.70771 -16.28372 -15.91814 -15.62585 -15.48061 -15.19832 -15.09687 -14.98363 -14.90094 -14.69178 -14.60505 -14.34117 -14.25945 -14.10375 -14.09299 -14.03706 -13.86717 -13.60476 -13.53689 -13.51521 -13.22869 -13.17041 -13.13709 -12.37132 -12.21476 -11.96548 -11.82076 -11.78439 -11.39384 -11.34672 -11.02110 -10.89836 -10.70906 -10.09813 -10.01703 -9.84292 -9.27493 -5.18943 -4.74130 -3.23199 -0.71477 -0.54088 1.39920 1.61408 1.98639 2.79599 3.12170 3.14798 3.27143 3.46158 3.61357 3.77946 3.84380 3.93424 4.05045 4.10417 4.18781 4.39453 4.46729 4.53645 4.70148 4.74714 4.76696 4.83610 4.90008 4.90824 4.97038 5.09785 5.23502 5.39751 5.46655 5.74393 6.15080 6.97190 8.27263 8.64088 Molecular weight = 326.10amu Principal moments of inertia in cm(-1) A = 0.024252 B = 0.003185 C = 0.003065 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1154.255924 B = 8788.317694 C = 9131.742342 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.752 6.752 2 C 0.499 3.501 3 O -0.720 6.720 4 C -0.139 4.139 5 C -0.105 4.105 6 C 0.507 3.493 7 O -0.511 6.511 8 N -0.658 5.658 9 C 0.214 3.786 10 C -0.118 4.118 11 C -0.010 4.010 12 C -0.118 4.118 13 C 0.360 3.640 14 F -0.214 7.214 15 F -0.155 7.155 16 F -0.167 7.167 17 F -0.157 7.157 18 F -0.166 7.166 19 C -0.146 4.146 20 C -0.110 4.110 21 C -0.138 4.138 22 C -0.108 4.108 23 H 0.104 0.896 24 H 0.148 0.852 25 H 0.437 0.563 26 H 0.156 0.844 27 H 0.224 0.776 28 H 0.202 0.798 29 H 0.197 0.803 30 H 0.125 0.875 31 H 0.040 0.960 32 H 0.100 0.900 33 H 0.037 0.963 34 H 0.037 0.963 35 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.970 -6.503 9.594 12.611 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 0.339 3.661 3 O -0.636 6.636 4 C -0.141 4.141 5 C -0.144 4.144 6 C 0.296 3.704 7 O -0.383 6.383 8 N -0.306 5.306 9 C 0.117 3.883 10 C -0.138 4.138 11 C -0.028 4.028 12 C -0.136 4.136 13 C 0.354 3.646 14 F -0.214 7.214 15 F -0.154 7.154 16 F -0.166 7.166 17 F -0.155 7.155 18 F -0.165 7.165 19 C -0.166 4.166 20 C -0.147 4.147 21 C -0.175 4.175 22 C -0.146 4.146 23 H 0.122 0.878 24 H 0.165 0.835 25 H 0.279 0.721 26 H 0.174 0.826 27 H 0.241 0.759 28 H 0.218 0.782 29 H 0.214 0.786 30 H 0.144 0.856 31 H 0.059 0.941 32 H 0.119 0.881 33 H 0.056 0.944 34 H 0.056 0.944 35 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges 5.120 -5.410 9.256 11.881 hybrid contribution 0.076 -0.964 1.076 1.447 sum 5.197 -6.374 10.332 13.206 Atomic orbital electron populations 1.90562 1.20373 1.91548 1.64711 1.18478 0.85273 0.87845 0.74550 1.90560 1.74361 1.36831 1.61860 1.22635 0.98293 0.97981 0.95237 1.21561 1.03980 0.99231 0.89640 1.21542 0.78526 0.86568 0.83767 1.90856 1.41249 1.22344 1.83885 1.43657 1.52351 1.30826 1.03816 1.17261 0.94562 0.89890 0.86589 1.22178 0.98561 0.92828 1.00196 1.21753 0.92641 1.02151 0.86232 1.22264 1.02141 0.86472 1.02702 1.27176 0.99418 0.78820 0.59159 2.00000 1.37558 1.99660 1.84207 1.99923 1.45928 1.93099 1.76469 1.99918 1.20904 1.97952 1.97829 1.99919 1.41285 1.87217 1.87124 1.99920 1.64580 1.96124 1.55857 1.21321 1.00178 1.05890 0.89201 1.22858 0.97555 0.99817 0.94504 1.22691 0.98591 0.99464 0.96747 1.22689 0.94953 1.01074 0.95836 0.87790 0.83471 0.72132 0.82645 0.75927 0.78164 0.78578 0.85644 0.94143 0.88146 0.94365 0.94435 0.87825 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 196. 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 -51.36 18.00 19.04 0.34 -51.02 16 2 C 0.50 30.55 5.57 71.24 0.40 30.95 16 3 O -0.72 -49.83 16.15 23.55 0.38 -49.45 16 4 C -0.14 -5.86 0.67 -52.40 -0.03 -5.89 16 5 C -0.10 -3.10 5.12 29.85 0.15 -2.95 16 6 C 0.51 15.47 7.32 87.66 0.64 16.11 16 7 O -0.51 -20.77 11.43 9.21 0.11 -20.66 16 8 N -0.66 -12.68 5.33 -303.51 -1.62 -14.30 16 9 C 0.21 3.93 6.29 38.15 0.24 4.17 16 10 C -0.12 -2.25 8.70 22.39 0.19 -2.06 16 11 C -0.01 -0.11 10.04 22.25 0.22 0.11 16 12 C -0.12 -1.53 8.62 22.29 0.19 -1.34 16 13 C 0.36 6.98 4.82 22.25 0.11 7.09 16 14 F -0.21 -8.56 16.66 44.97 0.75 -7.81 16 15 F -0.16 -4.81 15.31 44.97 0.69 -4.12 16 16 F -0.17 -5.23 15.29 44.97 0.69 -4.54 16 17 F -0.16 -4.76 15.30 44.97 0.69 -4.07 16 18 F -0.17 -5.33 15.32 44.97 0.69 -4.64 16 19 C -0.15 -2.40 8.54 22.39 0.19 -2.21 16 20 C -0.11 -3.85 7.23 31.12 0.22 -3.62 16 21 C -0.14 -4.92 7.80 31.12 0.24 -4.68 16 22 C -0.11 -4.13 6.17 31.12 0.19 -3.94 16 23 H 0.10 3.00 8.14 -2.39 -0.02 2.98 16 24 H 0.15 2.67 8.14 -2.39 -0.02 2.65 16 25 H 0.44 4.82 8.83 -92.71 -0.82 4.01 16 26 H 0.16 4.20 6.24 -2.91 -0.02 4.18 16 27 H 0.22 0.75 8.06 -2.91 -0.02 0.73 16 28 H 0.20 1.93 7.39 -2.91 -0.02 1.91 16 29 H 0.20 2.72 7.39 -2.91 -0.02 2.70 16 30 H 0.13 3.00 8.10 -2.38 -0.02 2.98 16 31 H 0.04 1.62 8.09 -2.39 -0.02 1.60 16 32 H 0.10 2.67 8.14 -2.39 -0.02 2.65 16 33 H 0.04 1.64 8.14 -2.39 -0.02 1.62 16 34 H 0.04 1.76 7.35 -2.39 -0.02 1.75 16 35 H 0.10 3.00 8.10 -2.38 -0.02 2.98 16 Total: -1.00 -100.76 317.81 4.62 -96.14 By element: Atomic # 1 Polarization: 33.79 SS G_CDS: -1.06 Total: 32.73 kcal Atomic # 6 Polarization: 28.77 SS G_CDS: 2.97 Total: 31.73 kcal Atomic # 7 Polarization: -12.68 SS G_CDS: -1.62 Total: -14.30 kcal Atomic # 8 Polarization: -121.96 SS G_CDS: 0.83 Total: -121.13 kcal Atomic # 9 Polarization: -28.68 SS G_CDS: 3.50 Total: -25.18 kcal Total: -100.76 4.62 -96.14 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. REAL300000674692.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 324.597 kcal (2) G-P(sol) polarization free energy of solvation -100.764 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 223.834 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.621 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.142 kcal (6) G-S(sol) free energy of system = (1) + (5) 228.455 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.09 seconds