Wall clock time and date at job start Tue Jan 14 2020 12:16:16 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 1.21929 * 1 3 3 O 1.21921 * 119.99798 * 2 1 4 4 C 1.50692 * 119.99945 * 179.72927 * 2 1 3 5 5 C 1.52997 * 115.55573 * 295.66742 * 4 2 1 6 6 N 1.46508 * 109.46947 * 34.41542 * 5 4 2 7 7 C 1.34772 * 119.99897 * 180.02562 * 6 5 4 8 8 O 1.21584 * 120.00249 * 0.02562 * 7 6 5 9 9 N 1.34782 * 119.99540 * 180.02562 * 7 6 5 10 10 C 1.39943 * 119.99553 * 175.37490 * 9 7 6 11 11 C 1.38867 * 120.06833 * 215.35571 * 10 9 7 12 12 C 1.38116 * 119.93069 * 179.97438 * 11 10 9 13 13 C 1.38275 * 120.07031 * 0.02562 * 12 11 10 14 Xx 1.81004 * 119.93049 * 179.97438 * 13 12 11 15 14 F 9.67579 * 142.72939 * 154.65358 * 6 1 2 16 15 F 1.61003 * 89.99907 * 134.99869 * 14 13 12 17 16 F 1.60994 * 89.99707 * 314.99928 * 14 13 12 18 17 F 1.61005 * 89.99811 * 224.99808 * 14 13 12 19 18 F 1.61001 * 89.99604 * 44.99923 * 14 13 12 20 19 C 1.38287 * 120.13858 * 359.97438 * 13 12 11 21 20 C 1.38110 * 120.06831 * 359.78946 * 20 13 12 22 21 C 1.53006 * 117.50061 * 81.37832 * 4 2 1 23 22 C 1.52997 * 60.00085 * 107.48873 * 22 4 2 24 23 H 1.08998 * 109.47750 * 154.41852 * 5 4 2 25 24 H 1.08998 * 109.47200 * 274.42094 * 5 4 2 26 25 H 0.96999 * 119.99491 * 0.02562 * 6 5 4 27 26 H 0.96998 * 119.99785 * 355.37418 * 9 7 6 28 27 H 1.08004 * 120.03565 * 359.95912 * 11 10 9 29 28 H 1.07997 * 119.96363 * 179.97438 * 12 11 10 30 29 H 1.07997 * 119.96150 * 180.02562 * 20 13 12 31 30 H 1.08001 * 120.03213 * 180.02562 * 21 20 13 32 31 H 1.09003 * 117.49850 * 214.97988 * 22 4 2 33 32 H 1.09004 * 117.49694 * 359.97438 * 22 4 2 34 33 H 1.09004 * 117.49642 * 252.50793 * 23 22 4 35 34 H 1.08997 * 117.49793 * 107.49420 * 23 22 4 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 0.0062 5 6 1.7850 -2.1697 1.2544 6 7 0.4172 -2.0131 1.7556 7 6 0.0216 -2.6844 2.8552 8 8 0.7998 -3.4196 3.4316 9 7 -1.2368 -2.5407 3.3160 10 6 -1.6775 -3.3099 4.3989 11 6 -2.9922 -3.7544 4.4473 12 6 -3.4239 -4.5138 5.5171 13 6 -2.5487 -4.8311 6.5395 14 9 -3.6264 -6.7139 9.1834 15 9 -1.7803 -6.7165 7.8523 16 9 -4.4571 -4.9355 8.0279 17 9 -2.3813 -4.8180 8.9562 18 9 -3.8560 -6.8339 6.9239 19 6 -1.2389 -4.3900 6.4942 20 6 -0.7998 -3.6344 5.4248 21 6 2.1498 -2.0249 -1.3323 22 6 3.3438 -1.3324 -0.6723 23 1 1.9621 -3.2152 1.0022 24 1 2.4916 -1.8565 2.0229 25 1 -0.2035 -1.4263 1.2960 26 1 -1.8370 -1.9042 2.8970 27 1 -3.6765 -3.5063 3.6494 28 1 -4.4464 -4.8594 5.5556 29 1 -0.5576 -4.6399 7.2941 30 1 0.2234 -3.2906 5.3898 31 1 2.1323 -3.1148 -1.3237 32 1 1.7209 -1.5548 -2.2172 33 1 3.7008 -0.4065 -1.1233 34 1 4.1119 -1.9666 -0.2297 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. 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 REAL300013477287.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 12:16:16 Heat of formation + Delta-G solvation = 244.039063 kcal Electronic energy + Delta-G solvation = -29513.367703 eV Core-core repulsion = 24035.156742 eV Total energy + Delta-G solvation = -5478.210961 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 18.76 seconds Orbital eigenvalues (eV) -44.49887 -44.29465 -43.80075 -43.70366 -43.48772 -42.15580 -40.71538 -39.95695 -37.41050 -36.13836 -35.52759 -34.65872 -32.87954 -30.90982 -27.94678 -24.73357 -24.08828 -23.57800 -23.26689 -22.01094 -19.96718 -19.52918 -18.74571 -17.29951 -17.16035 -16.67363 -16.51806 -16.20951 -15.91464 -15.73273 -15.54002 -15.29023 -15.18226 -15.12074 -14.80524 -14.75545 -14.66142 -14.39995 -14.28398 -14.17187 -14.10460 -13.92277 -13.66953 -13.55320 -13.47223 -13.34208 -13.17987 -12.93777 -12.45453 -12.37721 -12.08285 -11.95311 -11.63346 -11.35660 -11.05377 -11.01144 -10.74277 -10.36379 -10.27347 -10.19500 -9.69289 -9.52876 -5.20208 -4.80339 -2.98683 -0.73582 -0.41035 1.30682 1.66450 2.10804 2.66584 2.76698 3.00655 3.08252 3.16371 3.39407 3.45551 3.74273 3.96129 4.03982 4.11168 4.16644 4.29358 4.44391 4.47783 4.55452 4.72239 4.76847 4.77853 4.80357 4.96705 5.07403 5.26448 5.28237 5.40957 5.72486 6.80269 7.25671 7.98051 8.32669 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.030328 B = 0.002512 C = 0.002456 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 923.003629 B =11144.880446 C =11398.458885 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.511 3.489 3 O -0.730 6.730 4 C -0.229 4.229 5 C 0.197 3.803 6 N -0.727 5.727 7 C 0.701 3.299 8 O -0.603 6.603 9 N -0.667 5.667 10 C 0.198 3.802 11 C -0.068 4.068 12 C -0.076 4.076 13 C 0.330 3.670 14 F -0.074 7.074 15 F -0.125 7.125 16 F -0.202 7.202 17 F -0.256 7.256 18 F -0.215 7.215 19 C -0.083 4.083 20 C -0.074 4.074 21 C -0.142 4.142 22 C -0.145 4.145 23 H 0.088 0.912 24 H 0.061 0.939 25 H 0.415 0.585 26 H 0.433 0.567 27 H 0.223 0.777 28 H 0.198 0.802 29 H 0.182 0.818 30 H 0.182 0.818 31 H 0.128 0.872 32 H 0.076 0.924 33 H 0.076 0.924 34 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.130 -10.852 5.633 13.678 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 -0.629 6.629 2 C 0.350 3.650 3 O -0.647 6.647 4 C -0.231 4.231 5 C 0.072 3.928 6 N -0.388 5.388 7 C 0.401 3.599 8 O -0.483 6.483 9 N -0.315 5.315 10 C 0.100 3.900 11 C -0.088 4.088 12 C -0.094 4.094 13 C 0.323 3.677 14 F -0.074 7.074 15 F -0.124 7.124 16 F -0.201 7.201 17 F -0.254 7.254 18 F -0.214 7.214 19 C -0.101 4.101 20 C -0.094 4.094 21 C -0.179 4.179 22 C -0.182 4.182 23 H 0.106 0.894 24 H 0.079 0.921 25 H 0.260 0.740 26 H 0.274 0.726 27 H 0.239 0.761 28 H 0.215 0.785 29 H 0.199 0.801 30 H 0.199 0.801 31 H 0.146 0.854 32 H 0.095 0.905 33 H 0.095 0.905 34 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges -5.565 -11.015 5.940 13.696 hybrid contribution -0.661 -0.002 0.763 1.010 sum -6.227 -11.017 6.703 14.320 Atomic orbital electron populations 1.90403 1.18844 1.90565 1.63111 1.18117 0.85742 0.86548 0.74620 1.90618 1.74594 1.36818 1.62715 1.22818 1.03539 1.00606 0.96149 1.20474 0.81734 0.98263 0.92307 1.45802 1.16021 1.48612 1.28383 1.15971 0.82138 0.80705 0.81045 1.90882 1.53252 1.43488 1.60664 1.42503 1.13658 1.42701 1.32635 1.18082 0.93756 0.91745 0.86448 1.21390 0.95373 0.95294 0.96756 1.21729 1.03494 0.96690 0.87450 1.27351 0.90316 0.91438 0.58549 1.99964 1.98482 1.38763 1.70206 1.99950 1.77213 1.66552 1.68694 1.99914 1.93530 1.49130 1.77485 1.99924 1.99102 1.38019 1.88360 1.99928 1.35605 1.97745 1.88080 1.21646 0.91861 0.95790 1.00818 1.21523 1.02685 0.97195 0.88043 1.22996 1.01169 1.00106 0.93648 1.22873 0.90599 1.02169 1.02561 0.89357 0.92103 0.74013 0.72623 0.76075 0.78499 0.80068 0.80085 0.85351 0.90543 0.90523 0.85526 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 428. 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 -41.64 15.45 19.03 0.29 -41.35 16 2 C 0.51 28.96 6.98 71.23 0.50 29.46 16 3 O -0.73 -47.93 17.57 19.05 0.33 -47.59 16 4 C -0.23 -9.45 2.44 -52.93 -0.13 -9.58 16 5 C 0.20 6.80 5.81 86.38 0.50 7.30 16 6 N -0.73 -24.21 5.35 -478.53 -2.56 -26.77 16 7 C 0.70 19.19 8.41 179.05 1.51 20.70 16 8 O -0.60 -18.44 13.78 -3.98 -0.05 -18.49 16 9 N -0.67 -11.69 5.34 -317.18 -1.69 -13.38 16 10 C 0.20 2.71 6.30 38.15 0.24 2.95 16 11 C -0.07 -0.48 9.97 22.39 0.22 -0.26 16 12 C -0.08 -0.86 8.61 22.25 0.19 -0.66 16 13 C 0.33 6.24 4.82 22.29 0.11 6.35 16 14 F -0.07 -2.70 16.66 44.97 0.75 -1.95 16 15 F -0.12 -3.83 15.30 44.97 0.69 -3.14 16 16 F -0.20 -6.25 15.31 44.97 0.69 -5.56 16 17 F -0.26 -8.43 15.31 44.97 0.69 -7.74 16 18 F -0.22 -6.52 15.30 44.97 0.69 -5.83 16 19 C -0.08 -1.36 8.61 22.25 0.19 -1.17 16 20 C -0.07 -1.19 8.69 22.39 0.19 -1.00 16 21 C -0.14 -4.75 9.88 30.60 0.30 -4.45 16 22 C -0.14 -5.05 9.77 30.59 0.30 -4.75 16 23 H 0.09 2.59 7.90 -2.39 -0.02 2.57 16 24 H 0.06 2.14 8.14 -2.39 -0.02 2.12 16 25 H 0.42 15.56 5.52 -92.71 -0.51 15.05 16 26 H 0.43 5.75 8.84 -92.71 -0.82 4.93 16 27 H 0.22 -0.28 8.06 -2.91 -0.02 -0.30 16 28 H 0.20 1.73 7.39 -2.91 -0.02 1.71 16 29 H 0.18 2.88 7.39 -2.91 -0.02 2.86 16 30 H 0.18 3.43 6.23 -2.91 -0.02 3.41 16 31 H 0.13 3.25 8.05 -2.39 -0.02 3.23 16 32 H 0.08 2.74 8.14 -2.39 -0.02 2.72 16 33 H 0.08 3.02 7.98 -2.38 -0.02 3.00 16 34 H 0.13 3.39 8.14 -2.39 -0.02 3.37 16 Total: -1.00 -84.66 317.44 2.42 -82.24 By element: Atomic # 1 Polarization: 46.21 SS G_CDS: -1.53 Total: 44.67 kcal Atomic # 6 Polarization: 40.75 SS G_CDS: 4.12 Total: 44.88 kcal Atomic # 7 Polarization: -35.90 SS G_CDS: -4.25 Total: -40.15 kcal Atomic # 8 Polarization: -108.00 SS G_CDS: 0.57 Total: -107.43 kcal Atomic # 9 Polarization: -27.72 SS G_CDS: 3.50 Total: -24.21 kcal Total: -84.66 2.42 -82.24 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. REAL300013477287.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 326.279 kcal (2) G-P(sol) polarization free energy of solvation -84.656 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 241.623 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.416 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -82.240 kcal (6) G-S(sol) free energy of system = (1) + (5) 244.039 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.76 seconds