Wall clock time and date at job start Tue Jan 14 2020 11:56:52 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 4 S 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 5 C 1.76196 * 100.00314 * 179.97438 * 4 3 2 6 6 N 1.30190 * 125.67868 * 0.31323 * 5 4 3 7 7 N 1.40165 * 108.03612 * 179.97438 * 6 5 4 8 8 C 1.34905 * 107.41132 * 359.97438 * 7 6 5 9 9 O 1.21828 * 126.21614 * 179.97438 * 8 7 6 10 10 N 1.34793 * 107.57334 * 359.73821 * 8 7 6 11 11 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 12 12 C 1.46497 * 119.99525 * 0.02562 * 11 2 1 13 13 C 1.52999 * 109.46992 * 179.97438 * 12 11 2 14 14 N 1.46500 * 109.47528 * 179.97438 * 13 12 11 15 15 C 1.34773 * 120.00431 * 179.97438 * 14 13 12 16 16 O 1.21283 * 120.00093 * 0.02562 * 15 14 13 17 17 C 1.50707 * 120.00099 * 179.97438 * 15 14 13 18 Xx 1.80998 * 109.46895 * 180.02562 * 17 15 14 19 18 F 8.93005 * 132.53389 * 180.02562 * 11 1 2 20 19 F 1.61001 * 90.00142 * 315.00324 * 18 17 15 21 20 F 1.61001 * 89.99858 * 135.00324 * 18 17 15 22 21 F 1.61003 * 90.00160 * 45.00073 * 18 17 15 23 22 F 1.60997 * 90.00067 * 225.00265 * 18 17 15 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 0.96998 * 126.29436 * 179.97438 * 7 6 5 27 26 H 0.97000 * 119.99894 * 179.97438 * 11 2 1 28 27 H 1.08995 * 109.47421 * 299.99467 * 12 11 2 29 28 H 1.09001 * 109.47621 * 60.00103 * 12 11 2 30 29 H 1.09009 * 109.47378 * 299.99899 * 13 12 11 31 30 H 1.08993 * 109.47209 * 59.99808 * 13 12 11 32 31 H 0.97000 * 119.99456 * 0.02562 * 14 13 12 33 32 H 1.08995 * 109.47030 * 300.00429 * 17 15 14 34 33 H 1.09001 * 109.46867 * 60.00446 * 17 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 1.9663 1.3051 0.0000 4 16 0.7901 2.6808 -0.0008 5 6 1.9100 4.0410 0.0001 6 7 3.2091 3.9551 -0.0047 7 7 3.7301 5.2562 -0.0025 8 6 2.6852 6.1095 0.0032 9 8 2.7494 7.3261 0.0070 10 7 1.5572 5.3716 -0.0013 11 7 1.8868 -1.1671 0.0057 12 6 1.1543 -2.4358 0.0113 13 6 2.1486 -3.5987 0.0164 14 7 1.4162 -4.8675 0.0226 15 6 2.0901 -6.0346 0.0274 16 8 3.3029 -6.0346 0.0270 17 6 1.3366 -7.3398 0.0344 18 9 3.5592 -9.9391 0.0454 19 9 3.3774 -7.9812 -1.1023 20 9 1.6484 -9.4497 1.1830 21 9 3.3790 -7.9700 1.1745 22 9 1.6469 -9.4609 -1.0939 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 4.6693 5.4986 -0.0047 26 1 2.8568 -1.1670 0.0053 27 1 0.5274 -2.4895 0.9013 28 1 0.5280 -2.4978 -0.8787 29 1 2.7753 -3.5449 -0.8739 30 1 2.7752 -3.5370 0.9061 31 1 0.4462 -4.8675 0.0226 32 1 0.7109 -7.3933 0.9252 33 1 0.7090 -7.4017 -0.8547 RHF calculation, no. of doubly occupied orbitals= 64 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=WATER REAL300024609609.mol2 34 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 11:56:52 Heat of formation + Delta-G solvation = 256.997588 kcal Electronic energy + Delta-G solvation = -29299.969773 eV Core-core repulsion = 23532.346152 eV Total energy + Delta-G solvation = -5767.623621 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.064 amu Computer time = 28.02 seconds Orbital eigenvalues (eV) -44.80297 -41.12572 -41.06852 -40.71496 -40.28846 -40.14115 -40.09654 -39.34508 -39.09782 -37.01985 -35.18787 -35.07727 -33.38014 -32.24537 -30.80214 -28.32518 -25.94495 -24.44454 -23.75586 -22.28282 -21.51325 -20.99041 -19.55313 -18.82522 -18.57484 -18.22929 -17.99636 -17.36115 -16.98268 -16.78691 -16.68202 -16.29259 -15.80567 -15.67208 -15.24298 -14.83882 -14.59620 -14.28996 -13.58849 -13.33168 -13.20120 -12.91347 -12.82862 -12.80570 -12.44044 -11.61379 -11.57715 -11.54421 -11.30260 -10.96559 -10.87281 -10.45505 -10.38103 -10.20936 -10.05550 -10.02355 -9.93168 -9.79175 -9.41108 -9.34445 -9.07981 -8.82454 -8.23822 -8.11953 -5.16138 -2.43557 -1.65929 -0.91147 -0.76317 -0.53144 -0.07950 0.80364 1.24357 1.53501 1.60356 1.71979 2.17347 2.34602 2.61782 3.18160 3.56951 3.62787 3.73058 3.98269 4.03021 4.07083 4.07945 4.17747 4.47527 4.88649 4.90509 5.07444 5.10553 5.28814 5.35713 6.20022 6.48765 6.89191 7.32094 Molecular weight = 352.06amu Principal moments of inertia in cm(-1) A = 0.035048 B = 0.001474 C = 0.001440 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 798.717441 B =18994.895260 C =19445.280653 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.565 6.565 2 C 0.534 3.466 3 C -0.295 4.295 4 S 0.789 5.211 5 C 0.093 3.907 6 N 0.120 4.880 7 N -0.307 5.307 8 C 0.587 3.413 9 O -0.366 6.366 10 N -0.527 5.527 11 N -0.696 5.696 12 C 0.124 3.876 13 C 0.108 3.892 14 N -0.704 5.704 15 C 0.485 3.515 16 O -0.493 6.493 17 C 0.387 3.613 18 F -0.329 7.329 19 F -0.475 7.475 20 F -0.676 7.676 21 F -0.480 7.480 22 F -0.712 7.712 23 H 0.227 0.773 24 H 0.227 0.773 25 H 0.497 0.503 26 H 0.428 0.572 27 H 0.094 0.906 28 H 0.094 0.906 29 H 0.071 0.929 30 H 0.071 0.929 31 H 0.423 0.577 32 H 0.134 0.866 33 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.589 93.881 -0.178 94.047 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 -0.445 6.445 2 C 0.318 3.682 3 C -0.445 4.445 4 S 1.029 4.971 5 C -0.278 4.278 6 N 0.228 4.772 7 N -0.093 5.093 8 C 0.278 3.722 9 O -0.231 6.231 10 N -0.291 5.291 11 N -0.348 5.348 12 C -0.001 4.001 13 C -0.014 4.014 14 N -0.365 5.365 15 C 0.268 3.732 16 O -0.363 6.363 17 C 0.337 3.663 18 F -0.329 7.329 19 F -0.473 7.473 20 F -0.672 7.672 21 F -0.478 7.478 22 F -0.710 7.710 23 H 0.243 0.757 24 H 0.243 0.757 25 H 0.358 0.642 26 H 0.267 0.733 27 H 0.112 0.888 28 H 0.112 0.888 29 H 0.089 0.911 30 H 0.089 0.911 31 H 0.262 0.738 32 H 0.151 0.849 33 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -7.065 94.568 -0.174 94.832 hybrid contribution 2.749 -1.165 -0.014 2.986 sum -4.316 93.404 -0.188 93.504 Atomic orbital electron populations 1.90943 1.14624 1.87270 1.51627 1.19524 0.87126 0.84814 0.76700 1.25869 1.06515 0.93990 1.18141 1.88205 0.93934 0.81847 1.33109 1.30276 0.94057 1.04161 0.99268 1.78227 1.11606 1.03217 0.84150 1.51701 1.17568 1.03391 1.36591 1.20562 0.82026 0.88814 0.80768 1.91242 1.85043 1.10832 1.35937 1.75583 1.21707 0.97996 1.33839 1.45489 1.12258 1.04303 1.72783 1.21321 0.93264 0.80364 1.05170 1.21578 0.95520 0.80953 1.03386 1.45054 1.10963 1.02311 1.78186 1.20354 0.89040 0.85656 0.78130 1.90798 1.15696 1.85560 1.44294 1.27136 0.72565 0.61641 1.04964 1.99925 1.96477 1.38470 1.98030 1.99869 1.91780 1.60595 1.95076 1.99890 1.95664 1.83835 1.87787 1.99872 1.90421 1.64406 1.93116 1.99921 1.99749 1.86499 1.84789 0.75655 0.75661 0.64188 0.73317 0.88769 0.88815 0.91109 0.91074 0.73830 0.84877 0.84997 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 699. 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 -0.56 3.23 15.86 -3.04 -0.05 3.18 16 2 C 0.53 -8.01 7.85 87.66 0.69 -7.32 16 3 C -0.29 9.34 5.67 71.24 0.40 9.74 16 4 S 0.79 -23.87 21.45 -56.49 -1.21 -25.09 16 5 C 0.09 -2.70 8.33 179.50 1.49 -1.21 16 6 N 0.12 -3.98 11.98 -56.73 -0.68 -4.66 16 7 N -0.31 9.30 7.39 -184.36 -1.36 7.94 16 8 C 0.59 -10.92 9.41 179.01 1.68 -9.23 16 9 O -0.37 3.20 18.06 -4.76 -0.09 3.11 16 10 N -0.53 9.83 11.63 -323.75 -3.77 6.06 16 11 N -0.70 6.09 5.56 -463.07 -2.57 3.52 16 12 C 0.12 0.42 5.79 86.38 0.50 0.92 16 13 C 0.11 2.02 5.79 86.38 0.50 2.52 16 14 N -0.70 -22.79 5.56 -463.05 -2.57 -25.37 16 15 C 0.48 28.97 7.15 87.66 0.63 29.60 16 16 O -0.49 -36.49 12.46 -3.04 -0.04 -36.52 16 17 C 0.39 28.96 5.47 71.24 0.39 29.35 16 18 F -0.33 -41.27 16.66 44.97 0.75 -40.52 16 19 F -0.48 -52.23 13.71 44.97 0.62 -51.62 16 20 F -0.68 -79.35 15.87 44.97 0.71 -78.64 16 21 F -0.48 -52.62 13.71 44.97 0.62 -52.00 16 22 F -0.71 -84.24 15.87 44.97 0.71 -83.52 16 23 H 0.23 -9.00 8.14 -2.39 -0.02 -9.02 16 24 H 0.23 -9.00 8.14 -2.40 -0.02 -9.02 16 25 H 0.50 -18.41 8.96 -213.28 -1.91 -20.33 16 26 H 0.43 -5.95 8.47 -92.71 -0.79 -6.73 16 27 H 0.09 0.30 8.14 -2.39 -0.02 0.28 16 28 H 0.09 0.31 8.14 -2.39 -0.02 0.29 16 29 H 0.07 1.43 8.14 -2.38 -0.02 1.41 16 30 H 0.07 1.43 8.14 -2.39 -0.02 1.41 16 31 H 0.42 9.25 8.47 -92.71 -0.79 8.46 16 32 H 0.13 8.77 7.65 -2.39 -0.02 8.76 16 33 H 0.13 8.74 7.65 -2.39 -0.02 8.72 16 Total: -1.00 -329.25 331.29 -6.28 -335.52 By element: Atomic # 1 Polarization: -12.12 SS G_CDS: -3.64 Total: -15.76 kcal Atomic # 6 Polarization: 48.08 SS G_CDS: 6.29 Total: 54.37 kcal Atomic # 7 Polarization: -1.56 SS G_CDS: -10.95 Total: -12.51 kcal Atomic # 8 Polarization: -30.05 SS G_CDS: -0.17 Total: -30.23 kcal Atomic # 9 Polarization: -309.72 SS G_CDS: 3.41 Total: -306.31 kcal Atomic # 16 Polarization: -23.87 SS G_CDS: -1.21 Total: -25.09 kcal Total: -329.25 -6.28 -335.52 kcal The number of atoms in the molecule is 33 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. REAL300024609609.mol2 34 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 592.518 kcal (2) G-P(sol) polarization free energy of solvation -329.246 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 263.273 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.275 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -335.521 kcal (6) G-S(sol) free energy of system = (1) + (5) 256.998 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.02 seconds