Wall clock time and date at job start Mon Jan 13 2020 19:57:02 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 C 1.52995 * 1 3 3 C 1.52997 * 109.46948 * 2 1 4 4 H 1.09004 * 109.47138 * 54.65655 * 3 2 1 5 5 C 1.53001 * 109.47352 * 174.65415 * 3 2 1 6 6 C 1.50698 * 109.47634 * 184.99861 * 5 3 2 7 7 O 1.21928 * 119.99561 * 0.02562 * 6 5 3 8 8 O 1.21922 * 120.00406 * 179.97438 * 6 5 3 9 9 N 1.46500 * 109.47180 * 294.65463 * 3 2 1 10 10 S 1.65595 * 120.00020 * 100.16039 * 9 3 2 11 11 O 1.42106 * 106.40217 * 179.31958 * 10 9 3 12 12 O 1.42099 * 106.40450 * 312.24380 * 10 9 3 13 13 C 1.76204 * 107.22039 * 65.78317 * 10 9 3 14 14 C 1.38217 * 119.99835 * 270.27490 * 13 10 9 15 15 C 1.38251 * 119.99903 * 180.02562 * 14 13 10 16 16 C 1.38214 * 120.00411 * 359.97312 * 15 14 13 17 17 C 1.38254 * 119.99557 * 359.97438 * 16 15 14 18 Xx 1.81007 * 120.00068 * 179.97438 * 17 16 15 19 18 F 9.69347 * 99.55650 * 351.23548 * 2 1 3 20 19 F 1.60999 * 89.99522 * 314.99865 * 18 17 16 21 20 F 1.61000 * 90.00050 * 134.99603 * 18 17 16 22 21 F 1.61001 * 89.99808 * 44.99574 * 18 17 16 23 22 F 1.61000 * 89.99891 * 224.99975 * 18 17 16 24 23 C 1.38214 * 120.00471 * 359.81130 * 17 16 15 25 24 H 1.09006 * 109.47103 * 187.39006 * 1 2 3 26 25 H 1.08998 * 109.47237 * 307.38663 * 1 2 3 27 26 H 1.09000 * 109.47598 * 67.38937 * 1 2 3 28 27 H 1.09005 * 109.47198 * 119.99821 * 2 1 3 29 28 H 1.08994 * 109.47570 * 240.00039 * 2 1 3 30 29 H 1.09001 * 109.46847 * 305.00148 * 5 3 2 31 30 H 1.08999 * 109.46857 * 64.99838 * 5 3 2 32 31 H 0.96998 * 120.00088 * 280.15419 * 9 3 2 33 32 H 1.08002 * 119.99713 * 359.97438 * 14 13 10 34 33 H 1.08006 * 119.99741 * 179.97438 * 15 14 13 35 34 H 1.07993 * 120.00234 * 179.97438 * 16 15 14 36 35 H 1.07996 * 120.00611 * 179.97438 * 24 17 16 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 1 1.6005 1.9832 0.8383 5 6 3.5640 1.4447 0.1344 6 6 4.0555 2.8639 0.2578 7 8 3.2603 3.7880 0.2404 8 8 5.2481 3.0880 0.3760 9 7 1.6594 2.0949 -1.2553 10 16 0.3475 3.1044 -1.2993 11 8 0.2539 3.5829 -2.6341 12 8 -0.7097 2.4174 -0.6439 13 6 0.7304 4.5014 -0.2959 14 6 0.4242 4.4888 1.0519 15 6 0.7241 5.5851 1.8391 16 6 1.3306 6.6934 1.2785 17 6 1.6377 6.7054 -0.0694 18 9 3.1393 9.4473 -1.4565 19 9 1.4041 9.1160 -0.0181 20 9 3.4585 7.1981 -1.5895 21 9 3.4505 8.2294 0.4404 22 9 1.4120 8.0848 -2.0480 23 6 1.3420 5.6078 -0.8556 24 1 -0.3633 -1.0192 0.1322 25 1 -0.3633 0.6240 0.8165 26 1 -0.3634 0.3951 -0.9487 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8899 29 1 3.8512 0.8821 1.0228 30 1 4.0071 0.9822 -0.7475 31 1 2.1760 1.9357 -2.0607 32 1 -0.0500 3.6230 1.4899 33 1 0.4845 5.5754 2.8922 34 1 1.5644 7.5498 1.8934 35 1 1.5816 5.6174 -1.9086 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008164974.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:57:02 Heat of formation + Delta-G solvation = 162.191122 kcal Electronic energy + Delta-G solvation = -33768.222413 eV Core-core repulsion = 28095.046746 eV Total energy + Delta-G solvation = -5673.175667 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 5.94 seconds Orbital eigenvalues (eV) -44.40190 -44.28793 -44.17612 -44.08701 -43.59532 -40.87099 -39.71767 -38.53303 -37.47622 -37.04683 -34.49285 -33.07963 -32.49256 -32.40262 -30.55289 -25.10831 -24.91273 -23.98674 -21.96358 -20.73952 -19.79766 -19.19751 -18.62291 -17.59359 -17.51103 -16.90671 -16.15015 -15.98753 -15.66534 -15.65760 -15.36628 -15.23930 -15.16840 -15.05243 -14.87998 -14.78935 -14.42761 -14.29822 -14.18011 -14.16091 -14.03468 -13.94272 -13.70499 -13.69992 -13.62857 -13.61827 -13.46897 -13.40588 -13.17976 -12.77482 -12.49763 -12.34330 -12.29614 -12.00056 -11.90210 -11.68023 -11.51825 -11.47419 -11.11417 -10.73791 -10.47243 -9.92856 -9.87716 -9.19855 -5.27897 -4.82989 -3.19820 -0.95919 -0.64880 -0.52722 1.66451 1.91821 2.61491 2.74450 2.91634 3.29553 3.35451 3.49945 3.54617 3.78751 3.82917 4.16445 4.17447 4.27810 4.32622 4.52179 4.57088 4.59231 4.74243 4.77185 4.93465 5.04490 5.10039 5.23383 5.24759 5.32848 5.58634 5.75213 6.08000 8.36603 8.65148 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014469 B = 0.005166 C = 0.004611 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1934.718367 B = 5418.969487 C = 6071.518545 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.134 4.134 3 C 0.180 3.820 4 H 0.093 0.907 5 C -0.181 4.181 6 C 0.468 3.532 7 O -0.690 6.690 8 O -0.769 6.769 9 N -1.084 6.084 10 S 2.717 3.283 11 O -0.986 6.986 12 O -0.929 6.929 13 C -0.595 4.595 14 C 0.005 3.995 15 C -0.051 4.051 16 C -0.068 4.068 17 C 0.318 3.682 18 F -0.215 7.215 19 F -0.156 7.156 20 F -0.159 7.159 21 F -0.158 7.158 22 F -0.177 7.177 23 C -0.011 4.011 24 H 0.062 0.938 25 H 0.068 0.932 26 H 0.050 0.950 27 H 0.088 0.912 28 H 0.070 0.930 29 H 0.085 0.915 30 H 0.070 0.930 31 H 0.420 0.580 32 H 0.214 0.786 33 H 0.242 0.758 34 H 0.203 0.797 35 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.407 -7.780 7.059 18.648 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 -0.211 4.211 2 C -0.173 4.173 3 C 0.073 3.927 4 H 0.111 0.889 5 C -0.222 4.222 6 C 0.308 3.692 7 O -0.606 6.606 8 O -0.690 6.690 9 N -0.845 5.845 10 S 2.801 3.199 11 O -0.977 6.977 12 O -0.919 6.919 13 C -0.677 4.677 14 C -0.013 4.013 15 C -0.068 4.068 16 C -0.085 4.085 17 C 0.312 3.688 18 F -0.215 7.215 19 F -0.154 7.154 20 F -0.158 7.158 21 F -0.157 7.157 22 F -0.176 7.176 23 C -0.030 4.030 24 H 0.081 0.919 25 H 0.087 0.913 26 H 0.069 0.931 27 H 0.106 0.894 28 H 0.089 0.911 29 H 0.104 0.896 30 H 0.089 0.911 31 H 0.255 0.745 32 H 0.231 0.769 33 H 0.258 0.742 34 H 0.220 0.780 35 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -16.186 -7.501 6.837 19.105 hybrid contribution 2.309 1.729 -1.095 3.086 sum -13.876 -5.772 5.742 16.089 Atomic orbital electron populations 1.21957 0.94149 1.01867 1.03115 1.22025 0.97168 0.94492 1.03617 1.20681 0.93640 0.93907 0.84447 0.88902 1.22692 0.96400 1.00390 1.02749 1.19150 0.85230 0.89408 0.75443 1.90484 1.60120 1.48179 1.61769 1.90650 1.25071 1.88899 1.64339 1.55174 1.50560 1.60050 1.18672 1.01515 0.73540 0.72307 0.72505 1.93579 1.86709 1.81355 1.36023 1.93669 1.51681 1.69913 1.76615 1.31650 1.11189 1.12991 1.11902 1.22042 0.89266 1.00339 0.89650 1.22289 0.94860 0.86251 1.03371 1.22616 0.95031 1.02926 0.87944 1.27707 0.97437 0.56866 0.86745 1.99999 1.43461 1.82211 1.95839 1.99917 1.27070 1.89799 1.98658 1.99926 1.58727 1.59051 1.98123 1.99924 1.56392 1.81285 1.78074 1.99917 1.28819 1.98906 1.89934 1.21056 0.92073 0.86141 1.03730 0.91915 0.91337 0.93086 0.89366 0.91094 0.89633 0.91140 0.74478 0.76922 0.74207 0.78032 0.81877 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 135. 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 -0.15 -2.92 8.24 71.98 0.59 -2.32 16 2 C -0.13 -2.70 5.61 30.59 0.17 -2.53 16 3 C 0.18 4.87 1.86 44.99 0.08 4.95 16 4 H 0.09 2.30 7.18 -2.38 -0.02 2.28 16 5 C -0.18 -6.66 5.41 29.85 0.16 -6.50 16 6 C 0.47 24.73 7.92 71.24 0.56 25.29 16 7 O -0.69 -34.36 12.46 19.03 0.24 -34.12 16 8 O -0.77 -50.85 18.00 19.05 0.34 -50.51 16 9 N -1.08 -30.26 4.26 -169.39 -0.72 -30.99 16 10 S 2.72 73.98 5.53 -56.49 -0.31 73.67 16 11 O -0.99 -33.20 17.28 -128.00 -2.21 -35.41 16 12 O -0.93 -22.21 12.85 -128.00 -1.64 -23.86 16 13 C -0.60 -16.64 3.86 22.27 0.09 -16.56 16 14 C 0.01 0.10 8.62 22.27 0.19 0.29 16 15 C -0.05 -0.77 10.05 22.27 0.22 -0.55 16 16 C -0.07 -1.64 8.62 22.27 0.19 -1.45 16 17 C 0.32 11.29 4.82 22.27 0.11 11.39 16 18 F -0.22 -11.31 16.66 44.97 0.75 -10.56 16 19 F -0.16 -6.36 15.32 44.97 0.69 -5.67 16 20 F -0.16 -8.43 15.30 44.97 0.69 -7.74 16 21 F -0.16 -7.42 15.31 44.97 0.69 -6.74 16 22 F -0.18 -8.13 15.32 44.97 0.69 -7.44 16 23 C -0.01 -0.39 7.06 22.27 0.16 -0.24 16 24 H 0.06 0.99 8.14 -2.38 -0.02 0.97 16 25 H 0.07 1.23 7.45 -2.39 -0.02 1.21 16 26 H 0.05 1.08 6.15 -2.39 -0.01 1.07 16 27 H 0.09 1.52 8.14 -2.38 -0.02 1.50 16 28 H 0.07 1.37 8.14 -2.39 -0.02 1.35 16 29 H 0.09 2.89 8.14 -2.39 -0.02 2.87 16 30 H 0.07 2.52 8.14 -2.39 -0.02 2.50 16 31 H 0.42 11.34 8.89 -96.75 -0.86 10.48 16 32 H 0.21 2.11 7.62 -2.91 -0.02 2.09 16 33 H 0.24 0.60 8.06 -2.91 -0.02 0.58 16 34 H 0.20 3.96 7.40 -2.91 -0.02 3.94 16 35 H 0.16 6.25 6.96 -2.91 -0.02 6.23 16 Total: -1.00 -91.15 320.77 0.63 -90.52 By element: Atomic # 1 Polarization: 38.15 SS G_CDS: -1.09 Total: 37.06 kcal Atomic # 6 Polarization: 9.25 SS G_CDS: 2.53 Total: 11.79 kcal Atomic # 7 Polarization: -30.26 SS G_CDS: -0.72 Total: -30.99 kcal Atomic # 8 Polarization: -140.62 SS G_CDS: -3.28 Total: -143.90 kcal Atomic # 9 Polarization: -41.65 SS G_CDS: 3.50 Total: -38.15 kcal Atomic # 16 Polarization: 73.98 SS G_CDS: -0.31 Total: 73.67 kcal Total: -91.15 0.63 -90.52 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. REAL300008164974.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 252.707 kcal (2) G-P(sol) polarization free energy of solvation -91.146 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.560 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.631 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.515 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.191 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.94 seconds