Wall clock time and date at job start Thu Jan 16 2020 22:08:45 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53001 * 119.65045 * 224.27697 * 4 2 1 6 6 C 1.53000 * 60.00069 * 237.82337 * 5 4 2 7 7 H 1.08997 * 119.65732 * 122.17427 * 6 5 4 8 8 C 1.53004 * 119.21416 * 288.69601 * 6 5 4 9 9 H 1.08997 * 113.13259 * 299.75192 * 8 6 5 10 10 N 1.46508 * 113.13187 * 170.35836 * 8 6 5 11 11 S 1.65600 * 120.00011 * 144.99573 * 10 8 6 12 12 O 1.42099 * 106.40417 * 178.54003 * 11 10 8 13 13 O 1.42102 * 106.40416 * 311.46638 * 11 10 8 14 14 C 1.76202 * 107.21726 * 65.00007 * 11 10 8 15 15 C 1.38236 * 120.00523 * 270.27534 * 14 11 10 16 16 C 1.38225 * 120.00226 * 179.97438 * 15 14 11 17 17 C 1.38233 * 120.00106 * 359.97438 * 16 15 14 18 Xx 1.81004 * 119.99959 * 179.97438 * 17 16 15 19 18 F 9.54305 * 88.96800 * 194.71751 * 4 1 2 20 19 F 1.61004 * 89.99970 * 134.99881 * 18 17 16 21 20 F 1.61004 * 90.00030 * 314.99881 * 18 17 16 22 21 F 1.61003 * 89.99867 * 224.99863 * 18 17 16 23 22 F 1.60993 * 90.00079 * 44.99904 * 18 17 16 24 23 C 1.38229 * 120.00302 * 359.95191 * 17 16 15 25 24 C 1.38241 * 119.99627 * 89.99713 * 14 11 10 26 25 C 1.52999 * 119.74430 * 30.89854 * 4 2 1 27 26 H 1.09004 * 117.49864 * 345.30896 * 5 4 2 28 27 H 1.08993 * 117.50342 * 130.33258 * 5 4 2 29 28 H 0.97002 * 119.99845 * 325.00554 * 10 8 6 30 29 H 1.08003 * 119.99041 * 359.97425 * 15 14 11 31 30 H 1.07999 * 119.99977 * 179.97438 * 16 15 14 32 31 H 1.08000 * 120.00930 * 180.02562 * 24 17 16 33 32 H 1.07997 * 119.99974 * 0.21137 * 25 14 11 34 33 H 1.09006 * 113.03190 * 253.67455 * 26 4 2 35 34 H 1.09003 * 113.23396 * 23.09180 * 26 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 3.1757 -1.4800 0.9353 6 6 3.3426 -1.6619 -0.5747 7 1 4.0623 -1.0476 -1.1157 8 6 2.7381 -2.8948 -1.2497 9 1 3.1375 -3.8329 -0.8644 10 7 2.7780 -2.8277 -2.7127 11 16 3.0201 -4.2058 -3.5984 12 8 2.9723 -3.8183 -4.9647 13 8 4.1356 -4.8662 -3.0163 14 6 1.6272 -5.2507 -3.3286 15 6 1.6356 -6.1585 -2.2861 16 6 0.5427 -6.9777 -2.0742 17 6 -0.5590 -6.8889 -2.9044 18 9 -3.2619 -8.9184 -2.3821 19 9 -2.9732 -6.7034 -2.8293 20 9 -1.0066 -9.2210 -2.4252 21 9 -2.0628 -8.2725 -4.2054 22 9 -1.9171 -7.6520 -1.0492 23 6 -0.5682 -5.9801 -3.9459 24 6 0.5236 -5.1585 -4.1560 25 6 1.3653 -2.5355 -0.6702 26 1 3.6001 -0.5817 1.3838 27 1 3.2060 -2.3751 1.5564 28 1 2.6628 -1.9761 -3.1624 29 1 2.4963 -6.2275 -1.6373 30 1 0.5494 -7.6873 -1.2600 31 1 -1.4291 -5.9104 -4.5943 32 1 0.5165 -4.4486 -4.9697 33 1 0.9942 -3.2735 0.0410 34 1 0.6295 -2.2866 -1.4350 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300017839147.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:08:45 Heat of formation + Delta-G solvation = 226.313637 kcal Electronic energy + Delta-G solvation = -32756.339669 eV Core-core repulsion = 26985.029901 eV Total energy + Delta-G solvation = -5771.309768 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 22.92 seconds Orbital eigenvalues (eV) -44.40430 -44.28872 -44.17844 -44.11359 -43.63231 -41.52661 -41.14942 -38.78789 -38.48935 -37.14019 -35.08070 -34.75516 -33.11669 -32.87819 -29.51819 -26.19767 -24.73791 -24.51482 -23.28168 -21.56590 -20.87710 -19.59319 -18.84840 -18.45411 -17.76800 -17.38027 -16.61764 -16.43567 -16.38691 -16.04310 -15.77698 -15.50080 -15.45905 -15.39523 -15.15986 -14.84687 -14.78618 -14.59066 -14.51183 -14.41764 -14.20311 -14.18032 -14.01969 -13.92204 -13.72127 -13.63027 -13.42017 -13.37724 -13.34832 -13.28092 -13.06446 -12.88549 -12.57065 -12.28844 -12.12425 -11.91618 -11.59011 -11.45111 -11.36325 -10.97187 -10.77479 -10.37141 -10.26666 -10.02386 -9.40498 -5.29062 -4.83487 -3.39827 -1.39933 -0.89183 -0.64370 1.34014 1.74833 2.29191 2.48916 2.50321 2.73807 2.81056 3.15477 3.37257 3.44810 3.50616 3.61115 3.80798 3.92373 3.96081 4.06970 4.10290 4.16945 4.29954 4.34573 4.45465 4.56057 4.72794 4.74742 4.88184 5.11074 5.27112 5.29024 5.42277 5.85355 8.06490 8.41105 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.011477 B = 0.003596 C = 0.003086 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2438.992670 B = 7783.993807 C = 9070.598705 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.738 6.738 2 C 0.502 3.498 3 O -0.745 6.745 4 C -0.268 4.268 5 C -0.080 4.080 6 C -0.168 4.168 7 H 0.109 0.891 8 C 0.183 3.817 9 H 0.161 0.839 10 N -1.092 6.092 11 S 2.729 3.271 12 O -0.959 6.959 13 O -0.947 6.947 14 C -0.675 4.675 15 C 0.054 3.946 16 C -0.126 4.126 17 C 0.386 3.614 18 F -0.204 7.204 19 F -0.167 7.167 20 F -0.159 7.159 21 F -0.164 7.164 22 F -0.160 7.160 23 C -0.132 4.132 24 C 0.053 3.947 25 C -0.089 4.089 26 H 0.092 0.908 27 H 0.131 0.869 28 H 0.427 0.573 29 H 0.232 0.768 30 H 0.211 0.789 31 H 0.204 0.796 32 H 0.220 0.780 33 H 0.102 0.898 34 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.707 -18.555 -8.982 22.378 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 -0.657 6.657 2 C 0.342 3.658 3 O -0.664 6.664 4 C -0.270 4.270 5 C -0.118 4.118 6 C -0.188 4.188 7 H 0.127 0.873 8 C 0.075 3.925 9 H 0.178 0.822 10 N -0.850 5.850 11 S 2.815 3.185 12 O -0.949 6.949 13 O -0.937 6.937 14 C -0.758 4.758 15 C 0.036 3.964 16 C -0.144 4.144 17 C 0.381 3.619 18 F -0.204 7.204 19 F -0.165 7.165 20 F -0.157 7.157 21 F -0.162 7.162 22 F -0.158 7.158 23 C -0.150 4.150 24 C 0.035 3.965 25 C -0.128 4.128 26 H 0.110 0.890 27 H 0.148 0.852 28 H 0.264 0.736 29 H 0.248 0.752 30 H 0.228 0.772 31 H 0.220 0.780 32 H 0.236 0.764 33 H 0.121 0.879 34 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 9.250 -18.552 -9.471 22.791 hybrid contribution -2.446 0.005 0.406 2.479 sum 6.805 -18.548 -9.065 21.737 Atomic orbital electron populations 1.90555 1.20079 1.91520 1.63519 1.18352 0.85629 0.87318 0.74452 1.90562 1.74607 1.37449 1.63825 1.24209 0.92809 0.99865 1.10148 1.22644 0.94985 1.03539 0.90605 1.23957 0.97985 1.00191 0.96664 0.87272 1.21085 0.93980 0.99264 0.78128 0.82190 1.55301 1.89508 1.25219 1.14995 1.01224 0.73005 0.72020 0.72247 1.93637 1.86766 1.82148 1.32358 1.93641 1.46471 1.74947 1.78617 1.31905 1.21036 1.16807 1.06039 1.21794 0.94616 0.86244 0.93696 1.22371 0.86449 1.03240 1.02340 1.28129 0.56525 0.78434 0.98825 2.00000 1.85691 1.64267 1.70478 1.99923 1.90012 1.35383 1.91224 1.99920 1.61052 1.68114 1.86645 1.99919 1.82105 1.87545 1.46674 1.99923 1.98928 1.61847 1.55124 1.22290 1.03118 0.92147 0.97447 1.21629 0.84794 0.92920 0.97135 1.22558 0.97119 0.94181 0.98954 0.88970 0.85152 0.73616 0.75163 0.77247 0.77962 0.76374 0.87939 0.90566 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 450. 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 -0.74 -51.80 17.80 19.05 0.34 -51.46 16 2 C 0.50 31.66 7.88 71.23 0.56 32.23 16 3 O -0.75 -52.44 17.94 19.04 0.34 -52.10 16 4 C -0.27 -11.31 3.55 -52.93 -0.19 -11.50 16 5 C -0.08 -2.62 10.12 30.59 0.31 -2.32 16 6 C -0.17 -5.06 7.79 -10.79 -0.08 -5.14 16 7 H 0.11 3.37 8.14 -2.39 -0.02 3.35 16 8 C 0.18 3.59 4.41 45.08 0.20 3.79 16 9 H 0.16 1.53 7.73 -2.39 -0.02 1.51 16 10 N -1.09 -17.35 5.73 -168.99 -0.97 -18.31 16 11 S 2.73 31.54 5.71 -56.49 -0.32 31.22 16 12 O -0.96 -15.70 17.28 -128.00 -2.21 -17.91 16 13 O -0.95 -13.71 16.79 -128.00 -2.15 -15.86 16 14 C -0.67 -4.69 5.95 22.27 0.13 -4.56 16 15 C 0.05 0.22 9.52 22.27 0.21 0.43 16 16 C -0.13 -1.03 8.62 22.27 0.19 -0.84 16 17 C 0.39 5.82 4.82 22.27 0.11 5.93 16 18 F -0.20 -7.89 16.66 44.97 0.75 -7.14 16 19 F -0.17 -5.14 15.31 44.97 0.69 -4.45 16 20 F -0.16 -4.38 15.31 44.97 0.69 -3.69 16 21 F -0.16 -4.67 15.31 44.97 0.69 -3.98 16 22 F -0.16 -4.72 15.31 44.97 0.69 -4.04 16 23 C -0.13 -1.32 8.62 22.27 0.19 -1.13 16 24 C 0.05 0.33 9.52 22.27 0.21 0.54 16 25 C -0.09 -2.57 7.41 30.69 0.23 -2.35 16 26 H 0.09 3.39 8.14 -2.38 -0.02 3.38 16 27 H 0.13 2.98 8.14 -2.39 -0.02 2.96 16 28 H 0.43 7.34 8.93 -96.74 -0.86 6.48 16 29 H 0.23 -0.77 7.62 -2.91 -0.02 -0.79 16 30 H 0.21 1.11 7.40 -2.91 -0.02 1.09 16 31 H 0.20 1.68 7.40 -2.91 -0.02 1.66 16 32 H 0.22 0.26 7.62 -2.91 -0.02 0.23 16 33 H 0.10 2.37 8.14 -2.38 -0.02 2.35 16 34 H 0.08 2.43 8.12 -2.39 -0.02 2.41 16 Total: -1.00 -107.54 334.73 -0.46 -108.00 By element: Atomic # 1 Polarization: 25.70 SS G_CDS: -1.07 Total: 24.63 kcal Atomic # 6 Polarization: 13.01 SS G_CDS: 2.07 Total: 15.08 kcal Atomic # 7 Polarization: -17.35 SS G_CDS: -0.97 Total: -18.31 kcal Atomic # 8 Polarization: -133.64 SS G_CDS: -3.68 Total: -137.32 kcal Atomic # 9 Polarization: -26.80 SS G_CDS: 3.50 Total: -23.30 kcal Atomic # 16 Polarization: 31.54 SS G_CDS: -0.32 Total: 31.22 kcal Total: -107.54 -0.46 -108.00 kcal The number of atoms in the molecule is 34 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. REAL300017839147.mol2 35 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 334.319 kcal (2) G-P(sol) polarization free energy of solvation -107.544 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.774 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.461 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.005 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.314 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.92 seconds