Wall clock time and date at job start Wed Jan 15 2020 14:02:58 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 1.21284 * 1 3 3 C 1.50703 * 119.99597 * 2 1 4 Xx 1.80998 * 109.47335 * 359.97438 * 3 2 1 5 4 F 4.17173 * 69.38104 * 359.97438 * 2 1 3 6 5 F 1.60995 * 90.00172 * 135.00204 * 4 3 2 7 6 F 1.61000 * 90.00038 * 315.00408 * 4 3 2 8 7 F 1.61000 * 90.00138 * 225.00295 * 4 3 2 9 8 F 1.61006 * 90.00071 * 45.00093 * 4 3 2 10 9 N 1.34775 * 120.00192 * 179.71991 * 2 1 3 11 10 C 1.47420 * 125.64922 * 175.38346 * 10 2 1 12 11 C 1.54900 * 104.83734 * 155.83592 * 11 10 2 13 12 C 1.55164 * 101.57951 * 37.00715 * 12 11 10 14 13 C 1.47025 * 125.64947 * 355.07711 * 10 2 1 15 14 H 1.09007 * 110.15279 * 300.54174 * 14 10 2 16 15 C 1.53002 * 109.73275 * 61.62808 * 14 10 2 17 16 N 1.46496 * 109.47291 * 183.02703 * 16 14 10 18 17 C 1.34779 * 120.00183 * 185.00253 * 17 16 14 19 18 O 1.21589 * 119.99588 * 0.02562 * 18 17 16 20 19 C 1.47503 * 119.99789 * 180.02562 * 18 17 16 21 20 N 1.31175 * 122.58234 * 0.29032 * 20 18 17 22 21 S 1.56198 * 108.93612 * 179.97438 * 21 20 18 23 22 N 1.69349 * 97.39791 * 0.02562 * 22 21 20 24 23 C 1.30920 * 106.29930 * 359.74931 * 23 22 21 25 24 O 1.35794 * 123.73797 * 179.97438 * 24 23 22 26 25 H 1.08998 * 109.46880 * 120.00140 * 3 2 1 27 26 H 1.09001 * 109.46964 * 239.99675 * 3 2 1 28 27 H 1.09004 * 110.36607 * 274.67761 * 11 10 2 29 28 H 1.09007 * 110.36339 * 36.99512 * 11 10 2 30 29 H 1.08994 * 111.01211 * 155.08037 * 12 11 10 31 30 H 1.09004 * 111.00555 * 278.93788 * 12 11 10 32 31 H 1.08997 * 110.72001 * 82.86497 * 13 12 11 33 32 H 1.08996 * 110.72063 * 206.13578 * 13 12 11 34 33 H 1.08998 * 109.47228 * 303.03452 * 16 14 10 35 34 H 1.08999 * 109.46834 * 63.03013 * 16 14 10 36 35 H 0.96998 * 119.99650 * 5.01301 * 17 16 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 1.3052 0.0000 4 9 -0.2562 3.9045 -0.0017 5 9 1.6549 3.4210 1.1378 6 9 -0.0749 1.9408 -1.1393 7 9 1.6557 3.4204 -1.1391 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1672 0.0057 10 6 3.3504 -1.3146 -0.0900 11 6 3.6548 -2.6846 0.5658 12 6 2.4380 -3.5287 0.1028 13 6 1.2844 -2.5039 0.1148 14 1 0.7233 -2.5882 1.0455 15 6 0.3564 -2.7511 -1.0763 16 7 -0.2958 -4.0541 -0.9250 17 6 -1.0843 -4.5312 -1.9085 18 8 -1.2539 -3.8804 -2.9214 19 6 -1.7415 -5.8430 -1.7558 20 7 -1.5982 -6.5843 -0.6832 21 16 -2.4276 -7.8961 -0.8591 22 7 -3.0427 -7.5601 -2.4008 23 6 -2.5669 -6.3882 -2.7388 24 8 -2.8397 -5.7754 -3.9195 25 1 2.5929 1.3629 0.8900 26 1 2.5930 1.3629 -0.8900 27 1 3.6642 -1.3157 -1.1339 28 1 3.8489 -0.5136 0.4560 29 1 4.5871 -3.1016 0.1851 30 1 3.6812 -2.6004 1.6523 31 1 2.6001 -3.9206 -0.9013 32 1 2.2396 -4.3374 0.8062 33 1 -0.4008 -1.9680 -1.1156 34 1 0.9379 -2.7407 -1.9982 35 1 -0.1603 -4.5733 -0.1171 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032369110.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 14:02:58 Heat of formation + Delta-G solvation = 233.249622 kcal Electronic energy + Delta-G solvation = -33350.196294 eV Core-core repulsion = 27518.742655 eV Total energy + Delta-G solvation = -5831.453640 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 15.91 seconds Orbital eigenvalues (eV) -44.30533 -44.06941 -44.06078 -43.90436 -43.37534 -41.81787 -41.20454 -39.52868 -38.77854 -36.04016 -34.73655 -33.45505 -32.34684 -31.46623 -30.04413 -27.77679 -26.07043 -24.02436 -22.57876 -21.94670 -21.11833 -20.32610 -19.56351 -18.90177 -18.37342 -17.92231 -17.13551 -16.79759 -16.66152 -16.08311 -15.73186 -15.41963 -15.13651 -15.02706 -14.89093 -14.81474 -14.59658 -14.49364 -14.29288 -14.20212 -14.11349 -13.90149 -13.82699 -13.73707 -13.69725 -13.51100 -13.48871 -13.42476 -13.38067 -13.03933 -12.61511 -12.41901 -12.21072 -12.13333 -12.04925 -11.75779 -11.66603 -11.45733 -11.37992 -11.26373 -11.06623 -10.60964 -10.20973 -10.08492 -9.91014 -8.59652 -5.09552 -4.64725 -2.89939 -0.46445 0.71966 0.89339 0.98024 1.29750 1.52676 2.08474 2.45586 2.58480 2.95344 3.08682 3.45742 3.48321 3.68117 3.84308 4.05010 4.09057 4.19429 4.33484 4.56551 4.59232 4.61982 4.70860 4.85785 4.93803 5.13210 5.21343 5.30560 5.38145 5.93008 6.15125 6.47314 6.52631 7.06999 7.18616 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.015100 B = 0.002611 C = 0.002391 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1853.877133 B =10721.850623 C =11706.502063 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.510 6.510 2 C 0.463 3.537 3 C 0.379 3.621 4 F -0.223 7.223 5 F -0.175 7.175 6 F -0.139 7.139 7 F -0.179 7.179 8 F -0.134 7.134 9 N -0.594 5.594 10 C 0.065 3.935 11 C -0.118 4.118 12 C -0.131 4.131 13 C 0.142 3.858 14 H 0.093 0.907 15 C 0.108 3.892 16 N -0.695 5.695 17 C 0.602 3.398 18 O -0.557 6.557 19 C -0.085 4.085 20 N -0.467 5.467 21 S 0.523 5.477 22 N -0.644 5.644 23 C 0.354 3.646 24 O -0.733 6.733 25 H 0.254 0.746 26 H 0.243 0.757 27 H 0.104 0.896 28 H 0.138 0.862 29 H 0.113 0.887 30 H 0.097 0.903 31 H 0.076 0.924 32 H 0.101 0.899 33 H 0.045 0.955 34 H 0.066 0.934 35 H 0.417 0.583 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.489 8.451 17.619 34.547 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 -0.383 6.383 2 C 0.248 3.752 3 C 0.336 3.664 4 F -0.223 7.223 5 F -0.173 7.173 6 F -0.137 7.137 7 F -0.177 7.177 8 F -0.132 7.132 9 N -0.330 5.330 10 C -0.054 4.054 11 C -0.156 4.156 12 C -0.169 4.169 13 C 0.039 3.961 14 H 0.111 0.889 15 C -0.016 4.016 16 N -0.351 5.351 17 C 0.384 3.616 18 O -0.433 6.433 19 C -0.273 4.273 20 N -0.317 5.317 21 S 0.562 5.438 22 N -0.517 5.517 23 C 0.138 3.862 24 O -0.645 6.645 25 H 0.270 0.730 26 H 0.259 0.741 27 H 0.122 0.878 28 H 0.156 0.844 29 H 0.131 0.869 30 H 0.116 0.884 31 H 0.095 0.905 32 H 0.120 0.880 33 H 0.063 0.937 34 H 0.085 0.915 35 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges 27.305 7.654 17.544 33.346 hybrid contribution -1.206 1.560 -1.155 2.285 sum 26.100 9.214 16.389 32.167 Atomic orbital electron populations 1.91154 1.14647 1.86039 1.46490 1.20426 0.89170 0.85237 0.80379 1.32789 0.61367 0.55000 1.17286 2.00000 1.99969 1.99916 1.22445 1.99918 1.89846 1.97959 1.29624 1.99913 1.97673 1.91391 1.24765 1.99919 1.89190 1.97878 1.30761 1.99909 1.97684 1.92942 1.22680 1.48404 1.10337 1.02195 1.72080 1.23368 0.75428 1.01912 1.04693 1.22814 0.97961 0.92410 1.02381 1.22849 0.93289 0.96793 1.03996 1.21842 0.95587 0.82053 0.96632 0.88901 1.21762 0.96119 0.83881 0.99862 1.45327 1.48501 1.21094 1.20142 1.16973 0.78516 0.83012 0.83128 1.90790 1.62608 1.58929 1.31021 1.22461 1.10267 1.00888 0.93730 1.71903 1.23083 1.10274 1.26462 1.80931 1.31883 1.17775 1.13175 1.77071 1.38539 1.22111 1.14001 1.21168 0.86478 0.86665 0.91888 1.93853 1.76883 1.69764 1.24049 0.73018 0.74076 0.87754 0.84382 0.86871 0.88402 0.90500 0.88014 0.93665 0.91541 0.74528 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 287. 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 -0.51 -14.16 11.27 -3.04 -0.03 -14.19 16 2 C 0.46 5.59 6.99 87.66 0.61 6.20 16 3 C 0.38 0.80 4.41 71.24 0.31 1.12 16 4 F -0.22 -8.74 16.66 44.97 0.75 -7.99 16 5 F -0.17 -3.73 15.88 44.97 0.71 -3.02 16 6 F -0.14 -4.61 13.71 44.97 0.62 -3.99 16 7 F -0.18 -4.14 15.87 44.97 0.71 -3.42 16 8 F -0.13 -4.05 13.71 44.97 0.62 -3.43 16 9 N -0.59 -3.74 3.06 -788.08 -2.41 -6.15 16 10 C 0.06 -0.37 6.74 86.85 0.59 0.22 16 11 C -0.12 0.40 7.08 31.99 0.23 0.63 16 12 C -0.13 -0.81 6.13 31.78 0.19 -0.62 16 13 C 0.14 1.89 2.98 45.34 0.13 2.02 16 14 H 0.09 1.32 8.14 -2.38 -0.02 1.30 16 15 C 0.11 2.97 5.04 86.38 0.44 3.41 16 16 N -0.70 -23.52 5.33 -466.31 -2.49 -26.01 16 17 C 0.60 29.94 7.81 86.69 0.68 30.62 16 18 O -0.56 -33.58 15.72 13.49 0.21 -33.37 16 19 C -0.09 -4.51 6.69 41.98 0.28 -4.23 16 20 N -0.47 -19.84 10.83 -77.89 -0.84 -20.68 16 21 S 0.52 21.31 24.20 -56.49 -1.37 19.95 16 22 N -0.64 -37.06 12.18 -177.21 -2.16 -39.22 16 23 C 0.35 22.89 8.19 85.12 0.70 23.58 16 24 O -0.73 -56.95 17.64 -73.76 -1.30 -58.25 16 25 H 0.25 -3.13 7.45 -2.39 -0.02 -3.14 16 26 H 0.24 -2.42 7.65 -2.39 -0.02 -2.44 16 27 H 0.10 -0.75 8.14 -2.38 -0.02 -0.77 16 28 H 0.14 -2.24 7.46 -2.38 -0.02 -2.26 16 29 H 0.11 -0.68 8.14 -2.39 -0.02 -0.70 16 30 H 0.10 -0.51 8.14 -2.38 -0.02 -0.53 16 31 H 0.08 0.74 7.81 -2.39 -0.02 0.72 16 32 H 0.10 0.54 8.14 -2.39 -0.02 0.52 16 33 H 0.04 1.62 6.59 -2.39 -0.02 1.60 16 34 H 0.07 1.88 8.07 -2.39 -0.02 1.86 16 35 H 0.42 11.43 7.84 -92.71 -0.73 10.70 16 Total: -1.00 -126.21 331.68 -3.76 -129.96 By element: Atomic # 1 Polarization: 7.79 SS G_CDS: -0.93 Total: 6.86 kcal Atomic # 6 Polarization: 58.79 SS G_CDS: 4.16 Total: 62.95 kcal Atomic # 7 Polarization: -84.16 SS G_CDS: -7.90 Total: -92.06 kcal Atomic # 8 Polarization: -104.69 SS G_CDS: -1.12 Total: -105.81 kcal Atomic # 9 Polarization: -25.26 SS G_CDS: 3.41 Total: -21.85 kcal Atomic # 16 Polarization: 21.31 SS G_CDS: -1.37 Total: 19.95 kcal Total: -126.21 -3.76 -129.96 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. REAL300032369110.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 363.213 kcal (2) G-P(sol) polarization free energy of solvation -126.208 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.005 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.756 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.964 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.250 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.91 seconds