Wall clock time and date at job start Wed Jan 15 2020 13:13:46 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21277 * 1 3 3 C 1.50702 * 120.00457 * 2 1 4 Xx 1.81004 * 109.46938 * 359.97438 * 3 2 1 5 4 F 4.17176 * 69.38541 * 359.97438 * 2 1 3 6 5 F 1.61010 * 89.99999 * 45.00012 * 4 3 2 7 6 F 1.60998 * 90.00239 * 224.99944 * 4 3 2 8 7 F 1.61000 * 89.99975 * 134.99515 * 4 3 2 9 8 F 1.61003 * 90.00007 * 315.00121 * 4 3 2 10 9 N 1.34777 * 119.99979 * 179.71942 * 2 1 3 11 10 C 1.47421 * 125.65004 * 175.25396 * 10 2 1 12 11 C 1.54906 * 104.83431 * 204.09438 * 11 10 2 13 12 C 1.55157 * 101.58543 * 322.99476 * 12 11 10 14 13 C 1.47021 * 125.64408 * 354.95374 * 10 2 1 15 14 C 1.52993 * 110.16372 * 298.41385 * 14 10 2 16 15 N 1.46501 * 109.47326 * 177.04937 * 15 14 10 17 16 C 1.34782 * 120.00338 * 184.88899 * 16 15 14 18 17 O 1.21600 * 119.99485 * 359.97438 * 17 16 15 19 18 C 1.47503 * 120.00259 * 179.97438 * 17 16 15 20 19 N 1.31181 * 122.57926 * 0.29306 * 19 17 16 21 20 S 1.56197 * 108.93545 * 179.97438 * 20 19 17 22 21 N 1.69338 * 97.39996 * 359.97438 * 21 20 19 23 22 C 1.30927 * 106.30074 * 359.75160 * 22 21 20 24 23 O 1.35788 * 123.74226 * 179.97438 * 23 22 21 25 24 H 1.09002 * 109.46975 * 119.99372 * 3 2 1 26 25 H 1.08994 * 109.47446 * 240.00017 * 3 2 1 27 26 H 1.08999 * 110.37190 * 322.93431 * 11 10 2 28 27 H 1.09007 * 110.36388 * 85.26018 * 11 10 2 29 28 H 1.09007 * 111.00299 * 81.06515 * 12 11 10 30 29 H 1.08998 * 111.00634 * 204.91774 * 12 11 10 31 30 H 1.08995 * 110.72463 * 153.86376 * 13 12 11 32 31 H 1.09006 * 110.72185 * 277.14053 * 13 12 11 33 32 H 1.09000 * 109.61027 * 59.58604 * 14 10 2 34 33 H 1.08999 * 109.47848 * 297.05399 * 15 14 10 35 34 H 1.09009 * 109.47019 * 57.05303 * 15 14 10 36 35 H 0.97004 * 120.00113 * 4.88842 * 16 15 14 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 9 -0.2560 3.9046 -0.0017 5 9 -0.0756 1.9413 1.1376 6 9 1.6560 3.4204 -1.1390 7 9 1.6551 3.4208 1.1379 8 9 -0.0747 1.9409 -1.1394 9 7 1.8866 -1.1672 0.0057 10 6 3.3501 -1.3149 -0.0927 11 6 3.5678 -2.7415 -0.6557 12 6 2.4340 -3.5313 0.0500 13 6 1.2843 -2.5037 0.1174 14 6 0.5433 -2.6386 1.4490 15 7 -0.1094 -3.9486 1.5142 16 6 -0.9056 -4.2537 2.5580 17 8 -1.0819 -3.4418 3.4459 18 6 -1.5631 -5.5725 2.6233 19 7 -1.4040 -6.4878 1.6972 20 16 -2.2382 -7.7505 2.0839 21 7 -2.8770 -7.1541 3.5343 22 6 -2.3962 -5.9448 3.6778 23 8 -2.6848 -5.1386 4.7317 24 1 2.5930 1.3628 0.8901 25 1 2.5930 1.3628 -0.8899 26 1 3.7616 -0.5710 -0.7749 27 1 3.8078 -1.2218 0.8923 28 1 3.4402 -2.7580 -1.7381 29 1 4.5472 -3.1277 -0.3733 30 1 2.1437 -4.4001 -0.5408 31 1 2.7385 -3.8300 1.0531 32 1 0.5945 -2.6644 -0.7111 33 1 1.2530 -2.5450 2.2710 34 1 -0.2090 -1.8536 1.5273 35 1 0.0315 -4.5965 0.8061 RHF calculation, no. of doubly occupied orbitals= 66 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 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032085448.mol2 36 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 13:13:46 Heat of formation + Delta-G solvation = 284.294528 kcal Electronic energy + Delta-G solvation = -33370.539788 eV Core-core repulsion = 27541.299621 eV Total energy + Delta-G solvation = -5829.240166 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 29.62 seconds Orbital eigenvalues (eV) -43.32982 -43.06663 -42.85681 -42.67344 -42.55678 -41.21857 -39.41521 -38.39180 -37.38695 -34.64741 -33.00336 -32.47372 -30.93421 -29.94632 -29.46115 -26.52316 -24.82443 -23.42366 -21.86729 -20.48957 -19.99076 -18.92895 -18.31957 -17.63304 -17.56142 -16.71462 -16.52544 -15.62553 -15.18481 -15.15566 -14.48717 -14.40134 -14.17684 -13.96848 -13.81279 -13.62279 -13.54790 -13.46434 -13.31506 -13.17071 -13.07163 -12.92748 -12.87145 -12.68662 -12.61766 -12.52138 -12.42609 -12.31438 -12.22166 -12.09404 -11.43673 -11.41469 -11.31875 -11.20545 -10.84830 -10.66627 -10.40721 -10.35103 -10.12969 -9.64622 -9.35531 -8.98492 -8.73186 -8.43233 -7.42467 -6.35475 -4.05868 -3.55315 -2.59839 1.34384 1.47237 1.54985 2.67996 2.79643 3.07302 3.21627 3.36862 3.57923 3.58648 3.76240 3.89939 4.14248 4.32506 4.48535 4.63610 4.65005 4.83390 5.03814 5.07436 5.19894 5.39147 5.52279 5.65001 5.69163 5.96597 6.12947 6.30180 6.69884 6.76869 6.93471 7.89956 8.51569 8.90311 9.45099 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.014686 B = 0.002667 C = 0.002403 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1906.097482 B =10497.124933 C =11649.047498 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.437 6.437 2 C 0.470 3.530 3 C 0.383 3.617 4 F -0.128 7.128 5 F -0.102 7.102 6 F -0.220 7.220 7 F -0.209 7.209 8 F -0.122 7.122 9 N -0.603 5.603 10 C 0.075 3.925 11 C -0.127 4.127 12 C -0.131 4.131 13 C 0.135 3.865 14 C 0.111 3.889 15 N -0.728 5.728 16 C 0.607 3.393 17 O -0.499 6.499 18 C -0.051 4.051 19 N -0.499 5.499 20 S 0.391 5.609 21 N -0.598 5.598 22 C 0.384 3.616 23 O -0.657 6.657 24 H 0.186 0.814 25 H 0.183 0.817 26 H 0.084 0.916 27 H 0.089 0.911 28 H 0.084 0.916 29 H 0.095 0.905 30 H 0.097 0.903 31 H 0.090 0.910 32 H 0.097 0.903 33 H 0.067 0.933 34 H 0.081 0.919 35 H 0.403 0.597 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.956 6.684 -16.440 29.016 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 -0.304 6.304 2 C 0.252 3.748 3 C 0.336 3.664 4 F -0.128 7.128 5 F -0.100 7.100 6 F -0.218 7.218 7 F -0.207 7.207 8 F -0.120 7.120 9 N -0.341 5.341 10 C -0.047 4.047 11 C -0.165 4.165 12 C -0.169 4.169 13 C 0.033 3.967 14 C -0.015 4.015 15 N -0.385 5.385 16 C 0.389 3.611 17 O -0.370 6.370 18 C -0.244 4.244 19 N -0.346 5.346 20 S 0.431 5.569 21 N -0.474 5.474 22 C 0.166 3.834 23 O -0.564 6.564 24 H 0.203 0.797 25 H 0.200 0.800 26 H 0.102 0.898 27 H 0.107 0.893 28 H 0.103 0.897 29 H 0.113 0.887 30 H 0.115 0.885 31 H 0.109 0.891 32 H 0.115 0.885 33 H 0.086 0.914 34 H 0.099 0.901 35 H 0.238 0.762 Dipole moment (debyes) X Y Z Total from point charges 21.669 5.958 -16.159 27.679 hybrid contribution 0.001 1.837 0.177 1.846 sum 21.669 7.796 -15.981 28.031 Atomic orbital electron populations 1.91147 1.11459 1.84858 1.42973 1.19799 0.89692 0.83612 0.81692 1.31573 0.66471 0.57607 1.10738 2.00000 1.99821 1.99682 1.13289 1.99917 1.96719 1.92567 1.20818 1.99920 1.89944 1.97418 1.34541 1.99920 1.88163 1.97462 1.35178 1.99914 1.96460 1.95038 1.20570 1.48302 1.08467 1.03731 1.73587 1.22845 0.79077 1.00288 1.02457 1.22760 1.00044 0.92580 1.01143 1.22863 0.93591 0.97326 1.03155 1.21980 0.96227 0.79295 0.99201 1.21519 0.97343 0.87391 0.95220 1.45620 1.50584 1.16325 1.25925 1.17017 0.77831 0.85058 0.81244 1.90834 1.60330 1.48293 1.37505 1.22837 1.08607 0.96172 0.96758 1.72067 1.24144 1.07750 1.30672 1.81462 1.34812 1.21742 1.18900 1.77556 1.37382 1.17193 1.15225 1.20859 0.84975 0.87112 0.90450 1.93951 1.74023 1.55483 1.32964 0.79656 0.79967 0.89776 0.89313 0.89743 0.88684 0.88480 0.89135 0.88549 0.91429 0.90059 0.76194 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 633. 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 -0.44 -5.89 11.67 5.56 0.06 -5.82 16 2 C 0.47 3.40 6.91 -10.98 -0.08 3.33 16 3 C 0.38 1.42 4.56 36.01 0.16 1.58 16 4 F -0.13 -2.38 16.66 2.25 0.04 -2.34 16 5 F -0.10 -1.65 13.71 2.25 0.03 -1.62 16 6 F -0.22 -2.80 15.87 2.25 0.04 -2.77 16 7 F -0.21 -2.77 15.88 2.25 0.04 -2.74 16 8 F -0.12 -1.84 13.71 2.25 0.03 -1.81 16 9 N -0.60 -2.88 3.07 -163.01 -0.50 -3.38 16 10 C 0.08 0.01 6.65 -2.53 -0.02 -0.01 16 11 C -0.13 -0.12 7.09 -24.58 -0.17 -0.29 16 12 C -0.13 -0.57 5.98 -24.89 -0.15 -0.72 16 13 C 0.13 1.00 2.94 -66.95 -0.20 0.81 16 14 C 0.11 1.44 5.06 -4.04 -0.02 1.42 16 15 N -0.73 -11.99 5.39 -61.36 -0.33 -12.32 16 16 C 0.61 14.46 7.81 -12.48 -0.10 14.36 16 17 O -0.50 -14.04 15.72 -13.01 -0.20 -14.25 16 18 C -0.05 -1.34 6.69 -83.92 -0.56 -1.90 16 19 N -0.50 -11.06 10.83 24.03 0.26 -10.80 16 20 S 0.39 8.53 24.20 -107.50 -2.60 5.93 16 21 N -0.60 -17.18 12.18 28.50 0.35 -16.83 16 22 C 0.38 12.01 8.19 -17.49 -0.14 11.86 16 23 O -0.66 -24.09 17.64 -37.37 -0.66 -24.75 16 24 H 0.19 -0.24 7.65 -51.93 -0.40 -0.64 16 25 H 0.18 -0.37 7.28 -51.93 -0.38 -0.75 16 26 H 0.08 -0.29 7.52 -51.93 -0.39 -0.68 16 27 H 0.09 -0.10 8.14 -51.93 -0.42 -0.52 16 28 H 0.08 0.06 8.14 -51.93 -0.42 -0.37 16 29 H 0.09 -0.02 8.14 -51.93 -0.42 -0.45 16 30 H 0.10 0.39 8.14 -51.93 -0.42 -0.03 16 31 H 0.09 0.47 7.79 -51.93 -0.40 0.07 16 32 H 0.10 0.80 8.14 -51.93 -0.42 0.37 16 33 H 0.07 0.85 8.07 -51.93 -0.42 0.43 16 34 H 0.08 1.34 6.96 -51.92 -0.36 0.98 16 35 H 0.40 5.64 7.67 -40.82 -0.31 5.33 16 LS Contribution 332.03 15.07 5.00 5.00 Total: -1.00 -49.81 332.03 -4.50 -54.31 By element: Atomic # 1 Polarization: 8.53 SS G_CDS: -4.78 Total: 3.75 kcal Atomic # 6 Polarization: 31.70 SS G_CDS: -1.27 Total: 30.43 kcal Atomic # 7 Polarization: -43.10 SS G_CDS: -0.22 Total: -43.33 kcal Atomic # 8 Polarization: -44.02 SS G_CDS: -0.80 Total: -44.82 kcal Atomic # 9 Polarization: -11.45 SS G_CDS: 0.17 Total: -11.28 kcal Atomic # 16 Polarization: 8.53 SS G_CDS: -2.60 Total: 5.93 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -49.81 -4.50 -54.31 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. REAL300032085448.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 338.604 kcal (2) G-P(sol) polarization free energy of solvation -49.810 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 288.793 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.499 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.309 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.295 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.62 seconds