Wall clock time and date at job start Wed Jan 15 2020 11:35:25 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 C 2 2 C 1.53006 * 1 3 3 H 1.09000 * 110.88642 * 2 1 4 4 C 1.54907 * 111.00129 * 236.11981 * 2 1 3 5 5 N 1.47421 * 104.83337 * 204.91618 * 4 2 1 6 6 C 1.34781 * 125.65403 * 204.16442 * 5 4 2 7 7 O 1.21282 * 119.99446 * 0.02562 * 6 5 4 8 8 C 1.50697 * 120.00346 * 179.97438 * 6 5 4 9 Xx 1.80997 * 109.46875 * 180.02562 * 8 6 5 10 9 F 7.81581 * 145.32982 * 233.24043 * 2 1 3 11 10 F 1.60997 * 89.99918 * 135.00274 * 9 8 6 12 11 F 1.61000 * 90.00014 * 314.99933 * 9 8 6 13 12 F 1.61003 * 89.99866 * 224.99841 * 9 8 6 14 13 F 1.60990 * 90.00297 * 45.00015 * 9 8 6 15 14 C 1.47025 * 108.70228 * 24.12909 * 5 4 2 16 15 C 1.54369 * 107.28698 * 358.90583 * 15 5 4 17 16 H 1.09004 * 110.72026 * 96.17371 * 16 15 5 18 17 N 1.46500 * 110.72032 * 219.26448 * 16 15 5 19 18 C 1.34774 * 120.00162 * 273.54884 * 18 16 15 20 19 O 1.21588 * 120.00304 * 359.97438 * 19 18 16 21 20 C 1.47512 * 119.99558 * 180.02562 * 19 18 16 22 21 N 1.31171 * 122.58391 * 0.29241 * 21 19 18 23 22 S 1.56195 * 108.93917 * 179.97438 * 22 21 19 24 23 N 1.69349 * 97.39816 * 359.97438 * 23 22 21 25 24 C 1.30922 * 106.29431 * 359.75327 * 24 23 22 26 25 O 1.35799 * 123.73217 * 179.97438 * 25 24 23 27 26 H 1.09001 * 109.47002 * 299.29709 * 1 2 3 28 27 H 1.08993 * 109.46955 * 59.30146 * 1 2 3 29 28 H 1.09000 * 109.47050 * 179.29975 * 1 2 3 30 29 H 1.09003 * 110.36995 * 323.74978 * 4 2 1 31 30 H 1.09000 * 110.36726 * 86.07892 * 4 2 1 32 31 H 1.08999 * 109.47116 * 300.00384 * 8 6 5 33 32 H 1.09003 * 109.46805 * 59.99864 * 8 6 5 34 33 H 1.08993 * 109.88465 * 118.36016 * 15 5 4 35 34 H 1.09007 * 109.88190 * 239.52551 * 15 5 4 36 35 H 0.97005 * 119.99565 * 93.55089 * 18 16 15 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 6 1.5301 0.0000 0.0000 3 1 1.9187 1.0184 0.0000 4 6 2.0852 -0.8062 -1.2006 5 7 3.4271 -1.2428 -0.7739 6 6 4.4481 -1.5598 -1.5947 7 8 4.3017 -1.4962 -2.7970 8 6 5.7718 -1.9920 -1.0186 9 9 7.9581 -2.6608 -3.5620 10 9 8.0800 -1.5290 -1.5892 11 9 5.7782 -3.1613 -3.1401 12 9 7.3849 -3.6968 -1.6182 13 9 6.4735 -0.9934 -3.1111 14 6 3.4675 -1.2745 0.6955 15 6 2.0862 -0.8075 1.2025 16 1 1.4464 -1.6624 1.4211 17 7 2.2294 0.0459 2.3846 18 6 2.3013 -0.5082 3.6111 19 8 2.2469 -1.7164 3.7365 20 6 2.4449 0.3512 4.8013 21 7 2.5020 1.6595 4.7253 22 16 2.6530 2.2449 6.1655 23 7 2.6516 0.7718 7.0009 24 6 2.5233 -0.1643 6.0947 25 8 2.4814 -1.4909 6.3816 26 1 -0.3633 0.5029 0.8962 27 1 -0.3633 0.5246 -0.8836 28 1 -0.3633 -1.0276 -0.0126 29 1 1.4519 -1.6699 -1.4030 30 1 2.1560 -0.1712 -2.0837 31 1 6.1740 -1.1944 -0.3939 32 1 5.6302 -2.8891 -0.4159 33 1 3.6650 -2.2898 1.0391 34 1 4.2427 -0.6002 1.0596 35 1 2.2724 1.0098 2.2846 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. 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 REAL300031386327.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 11:35:25 Heat of formation + Delta-G solvation = 281.154647 kcal Electronic energy + Delta-G solvation = -33267.213929 eV Core-core repulsion = 27437.837607 eV Total energy + Delta-G solvation = -5829.376322 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 11.72 seconds Orbital eigenvalues (eV) -43.53542 -43.41474 -42.74321 -42.50057 -42.24618 -41.12553 -39.71341 -38.53380 -37.31707 -34.59371 -33.32511 -32.45916 -30.53752 -30.13326 -29.17459 -26.58089 -25.67981 -23.46326 -21.19627 -20.69934 -20.11811 -19.02705 -18.21899 -17.77292 -17.34821 -16.87161 -16.49544 -16.06339 -15.06252 -14.82001 -14.67028 -14.29718 -14.16994 -13.92253 -13.87359 -13.79978 -13.73984 -13.51345 -13.21492 -13.17223 -13.04962 -12.93180 -12.89618 -12.86887 -12.57832 -12.51295 -12.26834 -12.00860 -11.97465 -11.81111 -11.69730 -11.50236 -11.28961 -11.17664 -10.92561 -10.73736 -10.55224 -10.49271 -9.94623 -9.56661 -9.55945 -9.13828 -9.07685 -8.58099 -7.56612 -6.50204 -3.96822 -3.72967 -2.31887 1.38249 1.40327 1.63599 2.54343 2.87014 3.21298 3.30681 3.38127 3.42585 3.48365 3.85361 3.94223 4.37688 4.49847 4.57587 4.66281 4.83575 5.02362 5.13799 5.17137 5.20456 5.37091 5.44370 5.57803 5.75449 5.86216 5.97305 6.33732 6.48825 6.58818 6.91196 7.65973 8.36832 8.64663 9.30860 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.013266 B = 0.002664 C = 0.002444 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2110.162065 B =10506.156723 C =11454.512901 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.110 4.110 3 H 0.097 0.903 4 C 0.118 3.882 5 N -0.600 5.600 6 C 0.485 3.515 7 O -0.459 6.459 8 C 0.364 3.636 9 F -0.006 7.006 10 F -0.197 7.197 11 F -0.078 7.078 12 F -0.279 7.279 13 F -0.206 7.206 14 C 0.056 3.944 15 C 0.149 3.851 16 H 0.114 0.886 17 N -0.723 5.723 18 C 0.609 3.391 19 O -0.498 6.498 20 C -0.059 4.059 21 N -0.499 5.499 22 S 0.402 5.598 23 N -0.597 5.597 24 C 0.384 3.616 25 O -0.658 6.658 26 H 0.070 0.930 27 H 0.064 0.936 28 H 0.064 0.936 29 H 0.087 0.913 30 H 0.093 0.907 31 H 0.177 0.823 32 H 0.186 0.814 33 H 0.095 0.905 34 H 0.088 0.912 35 H 0.408 0.592 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.469 3.805 -15.780 16.299 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 -0.200 4.200 2 C -0.130 4.130 3 H 0.116 0.884 4 C -0.002 4.002 5 N -0.336 5.336 6 C 0.269 3.731 7 O -0.331 6.331 8 C 0.316 3.684 9 F -0.006 7.006 10 F -0.196 7.196 11 F -0.077 7.077 12 F -0.276 7.276 13 F -0.203 7.203 14 C -0.067 4.067 15 C 0.042 3.958 16 H 0.131 0.869 17 N -0.379 5.379 18 C 0.391 3.609 19 O -0.369 6.369 20 C -0.250 4.250 21 N -0.347 5.347 22 S 0.442 5.558 23 N -0.473 5.473 24 C 0.166 3.834 25 O -0.565 6.565 26 H 0.089 0.911 27 H 0.083 0.917 28 H 0.083 0.917 29 H 0.105 0.895 30 H 0.112 0.888 31 H 0.194 0.806 32 H 0.203 0.797 33 H 0.113 0.887 34 H 0.106 0.894 35 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -1.423 4.170 -15.538 16.151 hybrid contribution 0.536 -1.002 -1.132 1.604 sum -0.887 3.168 -16.669 16.991 Atomic orbital electron populations 1.21711 0.92143 1.03059 1.03051 1.22715 0.97706 0.99861 0.92718 0.88432 1.22584 0.80001 0.99353 0.98292 1.48253 1.11529 1.66437 1.07349 1.19764 0.84224 0.80906 0.88194 1.91030 1.80696 1.48654 1.12759 1.31075 0.70977 1.07037 0.59340 1.99967 1.98319 1.83668 1.18624 1.99917 1.96438 1.84215 1.39009 1.99948 1.88367 1.33016 1.86394 1.99928 1.70119 1.90823 1.66694 1.99915 1.91854 1.32768 1.95725 1.23196 1.01941 1.04032 0.77561 1.21811 0.93574 0.95285 0.85101 0.86865 1.45836 1.77209 1.10380 1.04439 1.17100 0.75863 0.86872 0.81019 1.90826 1.47429 1.13470 1.85180 1.22784 1.16008 0.88311 0.97939 1.72061 1.17383 1.14198 1.31044 1.81554 1.62293 1.22721 0.89206 1.77572 1.45587 0.98531 1.25610 1.20861 0.84473 0.93136 0.84890 1.93955 1.69405 1.05001 1.88139 0.91124 0.91675 0.91709 0.89458 0.88849 0.80594 0.79694 0.88722 0.89392 0.75571 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 197. 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 -0.14 -0.81 9.29 37.16 0.35 -0.46 16 2 C -0.11 -0.66 3.26 -88.47 -0.29 -0.95 16 3 H 0.10 0.53 8.01 -51.93 -0.42 0.12 16 4 C 0.12 0.69 6.38 -2.53 -0.02 0.67 16 5 N -0.60 -3.83 3.33 -170.49 -0.57 -4.40 16 6 C 0.49 3.91 7.17 -10.98 -0.08 3.83 16 7 O -0.46 -5.66 12.72 5.56 0.07 -5.59 16 8 C 0.36 2.30 4.66 36.00 0.17 2.47 16 9 F -0.01 -0.10 16.66 2.25 0.04 -0.06 16 10 F -0.20 -2.80 15.88 2.25 0.04 -2.76 16 11 F -0.08 -1.13 13.71 2.25 0.03 -1.10 16 12 F -0.28 -4.05 15.87 2.25 0.04 -4.01 16 13 F -0.21 -3.17 13.71 2.25 0.03 -3.13 16 14 C 0.06 0.38 6.24 -3.04 -0.02 0.36 16 15 C 0.15 1.33 2.70 -66.07 -0.18 1.15 16 16 H 0.11 1.15 7.59 -51.93 -0.39 0.76 16 17 N -0.72 -9.21 5.13 -53.06 -0.27 -9.48 16 18 C 0.61 12.02 7.80 -12.48 -0.10 11.92 16 19 O -0.50 -11.57 15.45 -13.00 -0.20 -11.77 16 20 C -0.06 -1.36 6.69 -83.92 -0.56 -1.92 16 21 N -0.50 -9.98 10.83 24.03 0.26 -9.72 16 22 S 0.40 8.10 24.20 -107.50 -2.60 5.49 16 23 N -0.60 -16.00 12.18 28.50 0.35 -15.65 16 24 C 0.38 11.04 8.19 -17.49 -0.14 10.90 16 25 O -0.66 -22.32 17.64 -37.40 -0.66 -22.98 16 26 H 0.07 0.50 8.14 -51.93 -0.42 0.07 16 27 H 0.06 0.29 8.14 -51.93 -0.42 -0.13 16 28 H 0.06 0.36 8.13 -51.93 -0.42 -0.06 16 29 H 0.09 0.45 8.03 -51.93 -0.42 0.04 16 30 H 0.09 0.56 8.04 -51.93 -0.42 0.15 16 31 H 0.18 0.42 7.65 -51.93 -0.40 0.03 16 32 H 0.19 0.42 7.65 -51.93 -0.40 0.03 16 33 H 0.09 0.58 8.14 -51.93 -0.42 0.16 16 34 H 0.09 0.52 8.03 -51.92 -0.42 0.10 16 35 H 0.41 4.65 8.02 -40.82 -0.33 4.32 16 LS Contribution 335.23 15.07 5.05 5.05 Total: -1.00 -42.42 335.23 -4.14 -46.56 By element: Atomic # 1 Polarization: 10.45 SS G_CDS: -4.87 Total: 5.57 kcal Atomic # 6 Polarization: 28.84 SS G_CDS: -0.87 Total: 27.97 kcal Atomic # 7 Polarization: -39.02 SS G_CDS: -0.23 Total: -39.25 kcal Atomic # 8 Polarization: -39.55 SS G_CDS: -0.79 Total: -40.34 kcal Atomic # 9 Polarization: -11.24 SS G_CDS: 0.17 Total: -11.07 kcal Atomic # 16 Polarization: 8.10 SS G_CDS: -2.60 Total: 5.49 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -42.42 -4.14 -46.56 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. REAL300031386327.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 327.716 kcal (2) G-P(sol) polarization free energy of solvation -42.416 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 285.299 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.144 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.561 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.155 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.73 seconds