Wall clock time and date at job start Mon Jan 13 2020 17:49:55 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 1.53002 * 1 3 3 S 1.81406 * 109.46720 * 2 1 4 4 C 1.81403 * 102.99892 * 189.62924 * 3 2 1 5 5 C 1.53000 * 109.46896 * 69.64323 * 4 3 2 6 6 C 1.50702 * 109.46998 * 189.63760 * 4 3 2 7 7 O 1.21285 * 120.00206 * 340.00597 * 6 4 3 8 8 N 1.34781 * 119.99798 * 160.00042 * 6 4 3 9 9 C 1.39918 * 119.99947 * 185.49256 * 8 6 4 10 10 C 1.38855 * 120.07287 * 34.92494 * 9 8 6 11 11 C 1.38138 * 119.93120 * 180.02562 * 10 9 8 12 12 C 1.38255 * 120.06899 * 0.02562 * 11 10 9 13 13 C 1.38310 * 120.14498 * 359.97438 * 12 11 10 14 Xx 1.80994 * 119.96741 * 180.02562 * 13 12 11 15 14 F 9.02843 * 170.11836 * 195.28453 * 4 1 2 16 15 F 1.60996 * 90.00019 * 315.00171 * 14 13 12 17 16 F 1.60995 * 89.99836 * 134.99849 * 14 13 12 18 17 F 1.61003 * 90.00037 * 44.99995 * 14 13 12 19 18 F 1.60992 * 90.00040 * 225.00308 * 14 13 12 20 19 C 1.38092 * 120.06409 * 359.68154 * 13 12 11 21 20 C 1.50704 * 109.47142 * 119.99557 * 2 1 3 22 21 O 1.21926 * 119.99602 * 85.00715 * 21 2 1 23 22 O 1.21925 * 120.00189 * 265.00290 * 21 2 1 24 23 H 1.09006 * 109.46273 * 175.01173 * 1 2 3 25 24 H 1.08999 * 109.46985 * 295.00802 * 1 2 3 26 25 H 1.08997 * 109.47121 * 55.01242 * 1 2 3 27 26 H 1.08994 * 109.47470 * 240.00518 * 2 1 3 28 27 H 1.08997 * 109.46910 * 309.64264 * 4 3 2 29 28 H 1.09004 * 109.46571 * 294.98861 * 5 4 3 30 29 H 1.08999 * 109.47244 * 54.98924 * 5 4 3 31 30 H 1.08998 * 109.46903 * 174.99409 * 5 4 3 32 31 H 0.96998 * 119.99656 * 5.48984 * 8 6 4 33 32 H 1.08005 * 120.03579 * 359.97438 * 10 9 8 34 33 H 1.07997 * 119.96257 * 179.97438 * 11 10 9 35 34 H 1.08000 * 119.93072 * 179.97438 * 12 11 10 36 35 H 1.07997 * 120.03251 * 179.97438 * 20 13 12 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 1.5300 0.0000 0.0000 3 16 2.1346 1.7104 0.0000 4 6 3.9136 1.5143 -0.2957 5 6 4.1424 1.0365 -1.7310 6 6 4.6057 2.8371 -0.0903 7 8 3.9689 3.8684 -0.1363 8 7 5.9324 2.8742 0.1446 9 6 6.5552 4.0896 0.4490 10 6 5.8829 5.0483 1.1952 11 6 6.5004 6.2474 1.4936 12 6 7.7863 6.4937 1.0495 13 6 8.4588 5.5409 0.3060 14 9 11.6401 6.1590 -0.7864 15 9 9.6970 7.3450 -0.7332 16 9 10.5876 4.3912 0.1885 17 9 10.5310 6.4391 1.1820 18 9 9.7537 5.2972 -1.7266 19 6 7.8496 4.3374 0.0104 20 6 2.0324 -0.7103 1.2305 21 8 2.1489 -1.9240 1.2289 22 8 2.3223 -0.0714 2.2277 23 1 -0.3632 -1.0239 -0.0894 24 1 -0.3633 0.4344 0.9313 25 1 -0.3633 0.5892 -0.8419 26 1 1.8934 -0.5137 -0.8900 27 1 4.3188 0.7802 0.4006 28 1 3.7181 0.0400 -1.8541 29 1 3.6597 1.7251 -2.4245 30 1 5.2122 1.0039 -1.9369 31 1 6.4553 2.0584 0.1027 32 1 4.8778 4.8570 1.5414 33 1 5.9778 6.9936 2.0736 34 1 8.2668 7.4321 1.2837 35 1 8.3750 3.5939 -0.5706 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674693.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 17:49:55 Heat of formation + Delta-G solvation = 224.196136 kcal Electronic energy + Delta-G solvation = -30087.477497 eV Core-core repulsion = 24607.446621 eV Total energy + Delta-G solvation = -5480.030876 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 346.067 amu Computer time = 21.73 seconds Orbital eigenvalues (eV) -42.22718 -42.19555 -41.50688 -40.29479 -40.03082 -39.98945 -39.94968 -39.80793 -37.42722 -36.41958 -35.40018 -34.86004 -31.95125 -30.75362 -26.81330 -26.57294 -24.01440 -23.79364 -22.40893 -21.61106 -19.69549 -18.94990 -18.67758 -18.52866 -17.76660 -17.69399 -17.21460 -16.99423 -16.54302 -16.32039 -15.73233 -14.95885 -14.81593 -14.51327 -14.26874 -14.09488 -13.75261 -13.63718 -13.50199 -12.99441 -12.85506 -12.59307 -12.47409 -12.27592 -12.02657 -11.98435 -11.93111 -11.76355 -11.00675 -10.98335 -10.87823 -10.73749 -10.59576 -10.37531 -10.21784 -10.04556 -9.93141 -9.74915 -9.56290 -9.44332 -9.16372 -8.56997 -8.43745 -5.51115 -2.72503 -1.91903 -0.93080 -0.89011 -0.21373 0.11199 0.84196 0.90869 1.22404 1.37283 2.45166 2.49112 2.65097 2.74481 3.04730 3.21850 3.60951 3.69981 3.76297 4.03277 4.11427 4.23900 4.31764 4.38571 4.41165 4.63011 4.73676 4.82923 4.99426 5.05526 5.10714 5.53161 5.56163 5.62781 5.85156 5.85910 6.39564 Molecular weight = 346.07amu Principal moments of inertia in cm(-1) A = 0.022731 B = 0.002559 C = 0.002508 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1231.507665 B =10941.199920 C =11160.567981 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.170 4.170 2 C -0.237 4.237 3 S 0.955 5.045 4 C -0.283 4.283 5 C -0.169 4.169 6 C 0.532 3.468 7 O -0.519 6.519 8 N -0.629 5.629 9 C 0.182 3.818 10 C -0.111 4.111 11 C -0.041 4.041 12 C -0.175 4.175 13 C 0.437 3.563 14 F -0.293 7.293 15 F -0.593 7.593 16 F -0.589 7.589 17 F -0.592 7.592 18 F -0.599 7.599 19 C -0.175 4.175 20 C 0.556 3.444 21 O -0.397 6.397 22 O -0.508 6.508 23 H 0.131 0.869 24 H 0.109 0.891 25 H 0.168 0.832 26 H 0.305 0.695 27 H 0.228 0.772 28 H 0.156 0.844 29 H 0.109 0.891 30 H 0.105 0.895 31 H 0.436 0.564 32 H 0.215 0.785 33 H 0.214 0.786 34 H 0.114 0.886 35 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -70.203 -37.137 0.868 79.425 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 -0.230 4.230 2 C -0.375 4.375 3 S 1.208 4.792 4 C -0.414 4.414 5 C -0.229 4.229 6 C 0.317 3.683 7 O -0.395 6.395 8 N -0.275 5.275 9 C 0.087 3.913 10 C -0.130 4.130 11 C -0.058 4.058 12 C -0.194 4.194 13 C 0.427 3.573 14 F -0.293 7.293 15 F -0.591 7.591 16 F -0.586 7.586 17 F -0.587 7.587 18 F -0.597 7.597 19 C -0.195 4.195 20 C 0.363 3.637 21 O -0.300 6.300 22 O -0.418 6.418 23 H 0.150 0.850 24 H 0.128 0.872 25 H 0.185 0.815 26 H 0.319 0.681 27 H 0.244 0.756 28 H 0.174 0.826 29 H 0.128 0.872 30 H 0.124 0.876 31 H 0.276 0.724 32 H 0.232 0.768 33 H 0.230 0.770 34 H 0.133 0.867 35 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges -71.062 -35.557 1.349 79.473 hybrid contribution 4.401 -0.676 -0.783 4.521 sum -66.662 -36.233 0.566 75.875 Atomic orbital electron populations 1.22722 0.80678 1.10663 1.08918 1.30870 1.11805 1.02260 0.92563 1.87733 0.95696 1.00697 0.95123 1.26380 1.00986 1.02996 1.11047 1.22775 1.09596 1.06285 0.84217 1.19791 0.81777 0.90212 0.76509 1.90936 1.64280 1.34480 1.49801 1.42968 1.08888 1.08233 1.67445 1.16803 0.87038 0.90006 0.97434 1.21621 1.02630 0.91462 0.97279 1.21579 0.87095 0.99736 0.97430 1.21927 0.96624 1.01057 0.99827 1.24731 0.48199 0.93784 0.90600 1.99918 1.37227 1.93243 1.98952 1.99896 1.80486 1.89567 1.89120 1.99888 1.93966 1.64986 1.99788 1.99882 1.89945 1.93512 1.75408 1.99873 1.80679 1.92963 1.86177 1.21029 0.96373 0.96614 1.05463 1.20057 0.76082 0.86533 0.81060 1.91221 1.63184 1.15444 1.60194 1.91282 1.56356 1.70471 1.23644 0.85043 0.87210 0.81482 0.68125 0.75611 0.82636 0.87247 0.87638 0.72362 0.76810 0.76955 0.86750 0.85454 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 521. 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 -0.17 5.90 9.18 71.98 0.66 6.56 16 2 C -0.24 7.82 3.15 29.85 0.09 7.91 16 3 S 0.95 -29.19 19.05 -56.49 -1.08 -30.27 16 4 C -0.28 5.93 3.06 29.85 0.09 6.02 16 5 C -0.17 4.03 9.08 71.98 0.65 4.68 16 6 C 0.53 -1.29 6.73 87.66 0.59 -0.70 16 7 O -0.52 -1.10 13.85 -3.05 -0.04 -1.14 16 8 N -0.63 -7.14 5.34 -303.50 -1.62 -8.76 16 9 C 0.18 5.81 6.25 38.15 0.24 6.05 16 10 C -0.11 -2.86 8.65 22.39 0.19 -2.67 16 11 C -0.04 -1.47 10.04 22.25 0.22 -1.25 16 12 C -0.18 -11.12 8.62 22.29 0.19 -10.93 16 13 C 0.44 34.48 4.82 22.25 0.11 34.59 16 14 F -0.29 -36.11 16.66 44.97 0.75 -35.36 16 15 F -0.59 -67.99 15.31 44.97 0.69 -67.30 16 16 F -0.59 -65.86 15.29 44.97 0.69 -65.18 16 17 F -0.59 -67.83 15.31 44.97 0.69 -67.15 16 18 F -0.60 -67.18 15.32 44.97 0.69 -66.49 16 19 C -0.17 -10.22 8.54 22.39 0.19 -10.03 16 20 C 0.56 -8.88 6.90 71.24 0.49 -8.39 16 21 O -0.40 2.56 18.00 19.04 0.34 2.90 16 22 O -0.51 3.76 17.04 19.04 0.32 4.08 16 23 H 0.13 -4.28 8.14 -2.38 -0.02 -4.30 16 24 H 0.11 -3.57 8.14 -2.39 -0.02 -3.58 16 25 H 0.17 -6.99 8.14 -2.39 -0.02 -7.01 16 26 H 0.31 -13.51 7.14 -2.39 -0.02 -13.52 16 27 H 0.23 -5.92 7.96 -2.39 -0.02 -5.94 16 28 H 0.16 -5.47 7.16 -2.38 -0.02 -5.49 16 29 H 0.11 -2.70 8.14 -2.39 -0.02 -2.72 16 30 H 0.11 -1.67 8.14 -2.39 -0.02 -1.69 16 31 H 0.44 2.68 8.82 -92.71 -0.82 1.86 16 32 H 0.22 2.30 6.54 -2.91 -0.02 2.28 16 33 H 0.21 4.80 8.06 -2.91 -0.02 4.78 16 34 H 0.11 8.33 7.39 -2.91 -0.02 8.31 16 35 H 0.13 8.25 7.39 -2.91 -0.02 8.23 16 Total: -1.00 -325.73 337.35 4.11 -321.63 By element: Atomic # 1 Polarization: -17.75 SS G_CDS: -1.05 Total: -18.81 kcal Atomic # 6 Polarization: 28.12 SS G_CDS: 3.73 Total: 31.85 kcal Atomic # 7 Polarization: -7.14 SS G_CDS: -1.62 Total: -8.76 kcal Atomic # 8 Polarization: 5.22 SS G_CDS: 0.62 Total: 5.84 kcal Atomic # 9 Polarization: -304.98 SS G_CDS: 3.50 Total: -301.48 kcal Atomic # 16 Polarization: -29.19 SS G_CDS: -1.08 Total: -30.27 kcal Total: -325.73 4.11 -321.63 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. REAL300000674693.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 545.823 kcal (2) G-P(sol) polarization free energy of solvation -325.732 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.091 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.105 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -321.627 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.196 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.73 seconds