Wall clock time and date at job start Mon Jan 13 2020 18:56:01 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53779 * 113.61742 * 52.49689 * 4 2 1 6 6 C 1.53783 * 87.08346 * 139.98543 * 5 4 2 7 7 C 1.50698 * 113.61528 * 220.02205 * 6 5 4 8 8 O 1.21283 * 120.00128 * 0.02562 * 7 6 5 9 9 N 1.34781 * 119.99652 * 179.97438 * 7 6 5 10 10 C 1.46503 * 119.99502 * 180.02562 * 9 7 6 11 11 C 1.50700 * 109.46763 * 180.02562 * 10 9 7 12 12 C 1.38212 * 120.00008 * 270.27055 * 11 10 9 13 13 C 1.38259 * 119.99823 * 180.02562 * 12 11 10 14 14 C 1.38219 * 120.00208 * 359.97438 * 13 12 11 15 15 C 1.38252 * 119.99562 * 359.97438 * 14 13 12 16 Xx 1.81008 * 119.99707 * 179.97438 * 15 14 13 17 16 F 9.19546 * 168.14002 * 171.90606 * 6 2 1 18 17 F 1.60996 * 89.99879 * 315.00097 * 16 15 14 19 18 F 1.61001 * 89.99781 * 134.99784 * 16 15 14 20 19 F 1.61002 * 89.99719 * 45.00387 * 16 15 14 21 20 F 1.60993 * 89.99942 * 225.00186 * 16 15 14 22 21 C 1.38209 * 120.00544 * 359.81666 * 15 14 13 23 22 C 1.53783 * 113.62054 * 150.00065 * 4 2 1 24 23 H 1.09008 * 112.84690 * 281.19342 * 4 2 1 25 24 H 1.08999 * 113.61749 * 254.53878 * 5 4 2 26 25 H 1.09005 * 113.60936 * 25.43582 * 5 4 2 27 26 H 1.08995 * 113.61183 * 89.19999 * 6 5 4 28 27 H 0.96991 * 120.00356 * 0.02562 * 9 7 6 29 28 H 1.08997 * 109.47182 * 300.00327 * 10 9 7 30 29 H 1.09001 * 109.47340 * 60.00382 * 10 9 7 31 30 H 1.08000 * 120.00029 * 359.97438 * 12 11 10 32 31 H 1.07995 * 119.99860 * 179.97438 * 13 12 11 33 32 H 1.07997 * 119.99698 * 179.97438 * 14 13 12 34 33 H 1.08002 * 120.00557 * 179.97438 * 22 15 14 35 34 H 1.09006 * 113.60835 * 334.56441 * 23 4 2 36 35 H 1.09001 * 113.61475 * 105.46505 * 23 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.5381 -2.2727 -1.1071 6 6 3.0260 -2.6226 -1.2759 7 6 3.4479 -2.7881 -2.7131 8 8 2.6373 -2.6439 -3.6036 9 7 4.7265 -3.0954 -3.0090 10 6 5.1367 -3.2558 -4.4062 11 6 6.6038 -3.5956 -4.4630 12 6 7.5446 -2.5860 -4.5385 13 6 8.8906 -2.8979 -4.5912 14 6 9.2953 -4.2193 -4.5678 15 6 8.3541 -5.2291 -4.4912 16 9 9.3558 -8.4993 -4.4310 17 9 9.9175 -6.6639 -5.6598 18 9 7.8505 -7.2553 -3.2627 19 9 10.0249 -6.5916 -3.3866 20 9 7.7431 -7.3276 -5.5359 21 6 7.0089 -4.9173 -4.4342 22 6 3.3376 -1.2317 -0.6987 23 1 2.0156 -1.7644 0.9938 24 1 0.9316 -3.1050 -0.7500 25 1 1.1056 -1.7741 -1.9746 26 1 3.3561 -3.4444 -0.6405 27 1 5.3749 -3.2104 -2.2969 28 1 4.5600 -4.0592 -4.8643 29 1 4.9576 -2.3262 -4.9465 30 1 7.2284 -1.5535 -4.5572 31 1 9.6257 -2.1090 -4.6506 32 1 10.3466 -4.4628 -4.6094 33 1 6.2736 -5.7062 -4.3748 34 1 3.3971 -0.4485 -1.4546 35 1 4.1839 -1.2235 -0.0118 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 REAL300000721125.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 18:56:01 Heat of formation + Delta-G solvation = 214.733703 kcal Electronic energy + Delta-G solvation = -29286.981907 eV Core-core repulsion = 23872.926081 eV Total energy + Delta-G solvation = -5414.055826 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 326.095 amu Computer time = 7.65 seconds Orbital eigenvalues (eV) -44.60623 -44.33841 -43.83093 -43.72281 -43.58977 -41.65304 -41.06515 -39.75099 -37.70377 -36.21389 -34.86872 -33.06649 -32.40173 -28.97856 -26.95540 -26.47985 -23.99952 -23.20576 -22.42318 -20.79936 -19.83098 -18.44371 -18.02561 -17.28409 -17.22191 -16.64453 -16.32523 -15.96453 -15.70898 -15.66204 -15.34082 -15.19258 -15.05003 -14.93565 -14.81238 -14.67616 -14.43488 -14.27757 -14.16567 -14.03097 -13.97401 -13.80678 -13.52512 -13.42392 -13.39326 -13.19757 -13.17855 -12.78320 -12.68258 -12.49523 -12.27724 -12.08584 -12.07285 -11.23928 -11.12966 -11.04171 -10.74695 -10.54475 -10.35907 -10.25657 -10.20695 -9.40457 -5.26169 -4.84909 -3.01081 -0.69042 -0.53192 1.56076 1.77687 2.30656 2.67727 2.92902 3.06546 3.33683 3.46534 3.49192 3.64321 3.71602 3.79959 3.84836 3.98687 4.20588 4.28283 4.38036 4.57436 4.62632 4.69996 4.71824 4.76749 4.82817 4.87028 4.94637 5.04205 5.11810 5.19630 5.31243 5.55012 6.47544 7.20697 8.04750 8.36723 Molecular weight = 326.10amu Principal moments of inertia in cm(-1) A = 0.022524 B = 0.002608 C = 0.002532 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1242.820727 B =10733.845927 C =11055.164067 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.747 6.747 2 C 0.472 3.528 3 O -0.737 6.737 4 C -0.183 4.183 5 C -0.099 4.099 6 C -0.114 4.114 7 C 0.531 3.469 8 O -0.578 6.578 9 N -0.713 5.713 10 C 0.156 3.844 11 C -0.042 4.042 12 C -0.060 4.060 13 C -0.029 4.029 14 C -0.103 4.103 15 C 0.346 3.654 16 F -0.076 7.076 17 F -0.247 7.247 18 F -0.221 7.221 19 F -0.114 7.114 20 F -0.217 7.217 21 C -0.105 4.105 22 C -0.081 4.081 23 H 0.112 0.888 24 H 0.079 0.921 25 H 0.049 0.951 26 H 0.159 0.841 27 H 0.421 0.579 28 H 0.082 0.918 29 H 0.107 0.893 30 H 0.202 0.798 31 H 0.230 0.770 32 H 0.190 0.810 33 H 0.169 0.831 34 H 0.056 0.944 35 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.044 -9.459 -11.419 29.969 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 -0.667 6.667 2 C 0.312 3.688 3 O -0.656 6.656 4 C -0.203 4.203 5 C -0.137 4.137 6 C -0.134 4.134 7 C 0.318 3.682 8 O -0.457 6.457 9 N -0.366 5.366 10 C 0.034 3.966 11 C -0.043 4.043 12 C -0.078 4.078 13 C -0.046 4.046 14 C -0.120 4.120 15 C 0.341 3.659 16 F -0.076 7.076 17 F -0.245 7.245 18 F -0.220 7.220 19 F -0.113 7.113 20 F -0.215 7.215 21 C -0.123 4.123 22 C -0.119 4.119 23 H 0.130 0.870 24 H 0.098 0.902 25 H 0.068 0.932 26 H 0.176 0.824 27 H 0.258 0.742 28 H 0.100 0.900 29 H 0.125 0.875 30 H 0.219 0.781 31 H 0.246 0.754 32 H 0.207 0.793 33 H 0.186 0.814 34 H 0.074 0.926 35 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges 25.251 -8.983 -12.075 29.396 hybrid contribution 0.095 -1.841 0.385 1.883 sum 25.346 -10.824 -11.690 29.937 Atomic orbital electron populations 1.90564 1.20761 1.91801 1.63525 1.19292 0.85992 0.88869 0.74624 1.90540 1.74349 1.37406 1.63285 1.23352 0.98891 0.97826 1.00278 1.22492 0.95825 0.98190 0.97173 1.22785 0.96741 1.00521 0.93388 1.20617 0.82073 0.74550 0.90959 1.90707 1.53361 1.51557 1.50062 1.45824 1.10088 1.71901 1.08837 1.20368 0.88121 1.04297 0.83864 1.19851 0.96719 0.86510 1.01218 1.22313 0.91863 1.02329 0.91295 1.22107 0.97796 0.89619 0.95053 1.22424 1.03529 0.86797 0.99264 1.27344 0.91212 0.34517 1.12780 1.99964 1.70036 1.53171 1.84407 1.99929 1.97320 1.94640 1.32653 1.99933 1.27219 1.95845 1.98975 1.99949 1.58570 1.96266 1.56542 1.99914 1.66780 1.72655 1.82190 1.21731 0.92538 0.97905 1.00147 1.22472 0.96702 0.93731 0.98963 0.86962 0.90212 0.93248 0.82375 0.74170 0.90013 0.87489 0.78063 0.75366 0.79328 0.81367 0.92551 0.87513 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 177. 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 -55.70 17.88 19.05 0.34 -55.36 16 2 C 0.47 31.33 7.47 71.23 0.53 31.86 16 3 O -0.74 -52.92 17.42 19.04 0.33 -52.58 16 4 C -0.18 -8.50 4.23 -11.02 -0.05 -8.55 16 5 C -0.10 -4.03 6.86 31.12 0.21 -3.81 16 6 C -0.11 -3.13 4.15 -11.01 -0.05 -3.18 16 7 C 0.53 13.74 7.35 87.66 0.64 14.39 16 8 O -0.58 -20.76 15.90 -3.04 -0.05 -20.81 16 9 N -0.71 -9.65 5.55 -466.78 -2.59 -12.24 16 10 C 0.16 1.45 5.80 85.63 0.50 1.94 16 11 C -0.04 -0.14 5.25 -19.86 -0.10 -0.25 16 12 C -0.06 0.22 9.70 22.27 0.22 0.43 16 13 C -0.03 0.16 10.05 22.27 0.22 0.39 16 14 C -0.10 -0.30 8.62 22.27 0.19 -0.11 16 15 C 0.35 4.23 4.82 22.27 0.11 4.33 16 16 F -0.08 -2.56 16.67 44.97 0.75 -1.81 16 17 F -0.25 -6.72 15.32 44.97 0.69 -6.03 16 18 F -0.22 -6.34 15.30 44.97 0.69 -5.65 16 19 F -0.11 -2.78 15.31 44.97 0.69 -2.09 16 20 F -0.22 -6.50 15.32 44.97 0.69 -5.81 16 21 C -0.11 -0.96 8.28 22.27 0.18 -0.77 16 22 C -0.08 -2.80 6.85 31.12 0.21 -2.58 16 23 H 0.11 4.58 8.14 -2.38 -0.02 4.56 16 24 H 0.08 2.93 8.14 -2.39 -0.02 2.91 16 25 H 0.05 2.42 7.38 -2.38 -0.02 2.40 16 26 H 0.16 2.87 8.14 -2.39 -0.02 2.85 16 27 H 0.42 3.03 8.46 -92.71 -0.78 2.24 16 28 H 0.08 0.97 8.08 -2.39 -0.02 0.95 16 29 H 0.11 0.93 8.09 -2.39 -0.02 0.91 16 30 H 0.20 -1.71 8.06 -2.91 -0.02 -1.73 16 31 H 0.23 -3.25 8.06 -2.91 -0.02 -3.28 16 32 H 0.19 0.33 7.40 -2.91 -0.02 0.31 16 33 H 0.17 2.04 7.40 -2.91 -0.02 2.02 16 34 H 0.06 2.28 7.93 -2.38 -0.02 2.26 16 35 H 0.11 2.82 8.14 -2.39 -0.02 2.80 16 Total: -1.00 -112.43 327.51 3.34 -109.10 By element: Atomic # 1 Polarization: 20.23 SS G_CDS: -1.03 Total: 19.20 kcal Atomic # 6 Polarization: 31.27 SS G_CDS: 2.83 Total: 34.10 kcal Atomic # 7 Polarization: -9.65 SS G_CDS: -2.59 Total: -12.24 kcal Atomic # 8 Polarization: -129.38 SS G_CDS: 0.62 Total: -128.76 kcal Atomic # 9 Polarization: -24.90 SS G_CDS: 3.50 Total: -21.39 kcal Total: -112.43 3.34 -109.10 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. REAL300000721125.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 323.830 kcal (2) G-P(sol) polarization free energy of solvation -112.433 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.397 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.337 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.096 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.734 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.65 seconds