Wall clock time and date at job start Wed Jan 15 2020 13:29:27 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 C 2 2 N 1.46505 * 1 3 3 C 1.46501 * 119.99951 * 2 1 4 4 C 1.53001 * 109.47198 * 90.00237 * 3 2 1 5 5 N 1.46493 * 109.47162 * 179.97438 * 4 3 2 6 6 C 1.34779 * 119.99833 * 179.97438 * 5 4 3 7 7 O 1.21284 * 120.00190 * 0.02562 * 6 5 4 8 8 C 1.50702 * 120.00131 * 180.02562 * 6 5 4 9 Xx 1.81002 * 109.47309 * 180.02562 * 8 6 5 10 9 F 8.93001 * 112.24480 * 44.89836 * 2 1 3 11 10 F 1.61000 * 89.99724 * 314.99885 * 9 8 6 12 11 F 1.61003 * 89.99953 * 134.99996 * 9 8 6 13 12 F 1.61000 * 89.99908 * 44.99694 * 9 8 6 14 13 F 1.61007 * 89.99699 * 224.99926 * 9 8 6 15 14 C 1.34770 * 119.99836 * 180.02562 * 2 1 3 16 15 O 1.21601 * 119.99769 * 185.41506 * 15 2 1 17 16 C 1.47510 * 120.00291 * 5.41511 * 15 2 1 18 17 N 1.31180 * 122.58005 * 6.19621 * 17 15 2 19 18 S 1.56189 * 108.93586 * 179.97438 * 18 17 15 20 19 N 1.69338 * 97.40090 * 359.97438 * 19 18 17 21 20 C 1.30920 * 106.30060 * 359.75285 * 20 19 18 22 21 O 1.35787 * 123.73901 * 180.02562 * 21 20 19 23 22 H 1.08993 * 109.47628 * 95.31391 * 1 2 3 24 23 H 1.09001 * 109.47142 * 215.31321 * 1 2 3 25 24 H 1.09001 * 109.46907 * 335.31010 * 1 2 3 26 25 H 1.08998 * 109.46908 * 210.00025 * 3 2 1 27 26 H 1.09001 * 109.47272 * 330.00383 * 3 2 1 28 27 H 1.09001 * 109.47255 * 300.00446 * 4 3 2 29 28 H 1.09001 * 109.46890 * 59.99912 * 4 3 2 30 29 H 0.96997 * 120.00284 * 0.02562 * 5 4 3 31 30 H 1.09003 * 109.46732 * 300.00631 * 8 6 5 32 31 H 1.09001 * 109.47149 * 60.00343 * 8 6 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4526 1.7104 1.4425 5 7 3.1856 2.9788 1.4425 6 6 3.5222 3.5625 2.6097 7 8 3.2187 3.0376 3.6601 8 6 4.2757 4.8676 2.6098 9 9 4.8456 5.8549 5.8341 10 9 3.0550 5.0297 4.6958 11 9 6.1002 5.7503 3.9367 12 9 5.0268 3.8912 4.6956 13 9 4.1283 6.8889 3.9369 14 6 2.1389 -1.1672 -0.0005 15 8 3.3508 -1.1695 0.0989 16 6 1.4063 -2.4417 -0.1216 17 7 0.1156 -2.4957 -0.3500 18 16 -0.3248 -3.9927 -0.4185 19 7 1.1981 -4.6808 -0.1450 20 6 2.0336 -3.6821 -0.0091 21 8 3.3623 -3.8368 0.2245 22 1 -0.3634 -0.0952 -1.0231 23 1 -0.3633 -0.8386 0.5940 24 1 -0.3633 0.9337 0.4293 25 1 3.1499 1.1384 -0.5138 26 1 1.6084 2.0284 -0.5138 27 1 1.5002 1.8407 1.9564 28 1 3.0417 0.9507 1.9563 29 1 3.4280 3.3989 0.6025 30 1 5.2283 4.7372 2.0961 31 1 3.6868 5.6273 2.0957 RHF calculation, no. of doubly occupied orbitals= 61 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032132960.mol2 32 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:29:27 Heat of formation + Delta-G solvation = 239.876545 kcal Electronic energy + Delta-G solvation = -29087.848315 eV Core-core repulsion = 23540.445799 eV Total energy + Delta-G solvation = -5547.402515 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 337.053 amu Computer time = 8.08 seconds Orbital eigenvalues (eV) -44.25690 -44.09310 -43.90946 -43.82242 -43.20338 -41.59450 -41.15952 -39.51679 -37.29687 -36.07429 -34.65493 -32.54872 -31.97310 -29.66416 -27.98808 -26.62487 -24.28309 -22.35537 -21.65869 -20.26509 -19.66243 -18.90792 -17.95049 -17.72462 -17.47636 -16.92122 -16.66308 -15.77804 -15.69440 -15.35642 -15.12250 -14.96406 -14.72845 -14.60078 -14.52645 -14.40322 -14.06023 -13.99810 -13.94463 -13.82706 -13.75862 -13.61462 -13.60326 -13.35594 -13.20649 -13.16520 -13.08116 -12.53826 -12.48397 -12.23669 -12.07700 -11.65233 -11.60468 -11.10812 -11.07486 -10.98738 -10.57384 -10.54423 -9.88767 -9.80253 -8.56690 -5.01507 -4.54661 -2.82596 -0.41864 0.78116 0.84596 1.04918 1.33036 1.54204 2.01990 2.47237 2.90285 3.08920 3.19769 3.68939 3.73764 3.93434 4.07417 4.32743 4.41237 4.61310 4.65915 4.74347 4.82081 4.96599 5.13879 5.63374 5.89888 6.07573 6.37690 6.64103 7.09244 7.15889 Molecular weight = 337.05amu Principal moments of inertia in cm(-1) A = 0.026429 B = 0.002409 C = 0.002349 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1059.172961 B =11618.026614 C =11915.015450 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.088 3.912 2 N -0.599 5.599 3 C 0.110 3.890 4 C 0.111 3.889 5 N -0.674 5.674 6 C 0.459 3.541 7 O -0.518 6.518 8 C 0.383 3.617 9 F -0.243 7.243 10 F -0.131 7.131 11 F -0.187 7.187 12 F -0.140 7.140 13 F -0.181 7.181 14 C 0.597 3.403 15 O -0.550 6.550 16 C -0.086 4.086 17 N -0.451 5.451 18 S 0.496 5.504 19 N -0.646 5.646 20 C 0.354 3.646 21 O -0.734 6.734 22 H 0.068 0.932 23 H 0.064 0.936 24 H 0.108 0.892 25 H 0.086 0.914 26 H 0.147 0.853 27 H 0.085 0.915 28 H 0.037 0.963 29 H 0.438 0.562 30 H 0.250 0.750 31 H 0.261 0.739 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.690 24.100 -7.698 26.169 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 C -0.054 4.054 2 N -0.333 5.333 3 C -0.012 4.012 4 C -0.014 4.014 5 N -0.331 5.331 6 C 0.242 3.758 7 O -0.394 6.394 8 C 0.341 3.659 9 F -0.243 7.243 10 F -0.129 7.129 11 F -0.186 7.186 12 F -0.138 7.138 13 F -0.180 7.180 14 C 0.381 3.619 15 O -0.426 6.426 16 C -0.274 4.274 17 N -0.301 5.301 18 S 0.536 5.464 19 N -0.520 5.520 20 C 0.138 3.862 21 O -0.647 6.647 22 H 0.086 0.914 23 H 0.082 0.918 24 H 0.126 0.874 25 H 0.104 0.896 26 H 0.165 0.835 27 H 0.103 0.897 28 H 0.055 0.945 29 H 0.279 0.721 30 H 0.266 0.734 31 H 0.277 0.723 Dipole moment (debyes) X Y Z Total from point charges -7.481 22.718 -7.176 24.971 hybrid contribution 1.857 0.307 1.030 2.145 sum -5.624 23.025 -6.146 24.486 Atomic orbital electron populations 1.22157 0.76257 1.03704 1.03302 1.47556 1.08778 1.03952 1.73003 1.21796 0.99741 0.85045 0.94629 1.21789 0.96830 0.83608 0.99182 1.45204 1.57016 1.23269 1.07602 1.20882 0.81871 0.87341 0.85667 1.91088 1.52602 1.63473 1.32222 1.32585 1.11021 0.97025 0.25310 1.99999 1.82351 1.46641 1.95312 1.99922 1.67628 1.47598 1.97783 1.99917 1.70485 1.72168 1.76040 1.99922 1.88054 1.28105 1.97763 1.99917 1.96145 1.45651 1.76316 1.17123 0.85698 0.82651 0.76448 1.90779 1.14923 1.86620 1.50299 1.22559 0.89552 0.97986 1.17340 1.72572 1.15096 1.26396 1.15986 1.81109 1.17287 0.89553 1.58466 1.77081 1.02999 1.28850 1.43024 1.21217 0.92380 0.86824 0.85827 1.93847 1.08229 1.91824 1.70792 0.91364 0.91779 0.87362 0.89606 0.83480 0.89668 0.94466 0.72055 0.73411 0.72253 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 203. 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 C 0.09 1.84 9.19 127.77 1.17 3.02 16 2 N -0.60 -16.51 2.87 -850.57 -2.44 -18.96 16 3 C 0.11 1.67 5.46 86.38 0.47 2.14 16 4 C 0.11 1.76 6.00 86.38 0.52 2.28 16 5 N -0.67 -2.81 5.56 -463.06 -2.57 -5.39 16 6 C 0.46 4.44 7.15 87.66 0.63 5.07 16 7 O -0.52 -13.27 12.46 -3.04 -0.04 -13.30 16 8 C 0.38 -0.04 5.47 71.24 0.39 0.35 16 9 F -0.24 -9.45 16.66 44.97 0.75 -8.70 16 10 F -0.13 -3.76 13.71 44.97 0.62 -3.14 16 11 F -0.19 -4.32 15.88 44.97 0.71 -3.61 16 12 F -0.14 -4.40 13.71 44.97 0.62 -3.79 16 13 F -0.18 -3.85 15.87 44.97 0.71 -3.13 16 14 C 0.60 26.45 7.64 86.69 0.66 27.11 16 15 O -0.55 -29.16 15.38 13.29 0.20 -28.96 16 16 C -0.09 -4.30 6.45 41.98 0.27 -4.03 16 17 N -0.45 -17.95 7.65 -77.90 -0.60 -18.55 16 18 S 0.50 19.60 24.20 -56.49 -1.37 18.23 16 19 N -0.65 -36.37 12.18 -177.24 -2.16 -38.53 16 20 C 0.35 22.03 8.18 85.12 0.70 22.73 16 21 O -0.73 -55.12 17.66 -73.84 -1.30 -56.42 16 22 H 0.07 1.33 8.07 -2.39 -0.02 1.32 16 23 H 0.06 1.74 5.85 -2.39 -0.01 1.72 16 24 H 0.11 1.22 8.03 -2.39 -0.02 1.20 16 25 H 0.09 1.50 7.50 -2.39 -0.02 1.48 16 26 H 0.15 0.48 8.07 -2.39 -0.02 0.46 16 27 H 0.09 1.35 8.14 -2.39 -0.02 1.33 16 28 H 0.04 1.03 8.14 -2.39 -0.02 1.01 16 29 H 0.44 -3.51 8.47 -92.71 -0.79 -4.30 16 30 H 0.25 -3.04 7.65 -2.39 -0.02 -3.06 16 31 H 0.26 -3.89 7.65 -2.39 -0.02 -3.91 16 Total: -1.00 -125.32 306.90 -3.01 -128.33 By element: Atomic # 1 Polarization: -1.79 SS G_CDS: -0.95 Total: -2.74 kcal Atomic # 6 Polarization: 53.85 SS G_CDS: 4.81 Total: 58.66 kcal Atomic # 7 Polarization: -73.65 SS G_CDS: -7.77 Total: -81.42 kcal Atomic # 8 Polarization: -97.55 SS G_CDS: -1.14 Total: -98.69 kcal Atomic # 9 Polarization: -25.78 SS G_CDS: 3.41 Total: -22.37 kcal Atomic # 16 Polarization: 19.60 SS G_CDS: -1.37 Total: 18.23 kcal Total: -125.32 -3.01 -128.33 kcal The number of atoms in the molecule is 31 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. REAL300032132960.mol2 32 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 368.202 kcal (2) G-P(sol) polarization free energy of solvation -125.320 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 242.882 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.005 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.325 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.877 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.08 seconds