Wall clock time and date at job start Wed Jan 15 2020 10:20:43 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= 0 * 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 N 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.50691 * 109.47326 * 65.00404 * 4 2 1 6 6 C 1.38214 * 119.99712 * 270.26845 * 5 4 2 7 7 C 1.38256 * 120.00233 * 180.02562 * 6 5 4 8 8 C 1.38216 * 119.99617 * 359.97438 * 7 6 5 9 9 C 1.38248 * 120.00336 * 359.97438 * 8 7 6 10 Xx 1.81007 * 120.00461 * 179.97438 * 9 8 7 11 10 F 7.25787 * 111.43400 * 308.19363 * 2 1 3 12 11 F 1.61002 * 89.99581 * 314.99850 * 10 9 8 13 12 F 1.60994 * 90.00123 * 135.00130 * 10 9 8 14 13 F 1.60999 * 89.99646 * 44.99722 * 10 9 8 15 14 F 1.60999 * 89.99843 * 225.00067 * 10 9 8 16 15 C 1.38213 * 119.99971 * 359.81474 * 9 8 7 17 16 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 18 17 C 1.52996 * 109.47254 * 295.00037 * 17 2 1 19 18 C 1.50696 * 115.55063 * 325.67197 * 18 17 2 20 19 O 1.21920 * 120.00388 * 149.99901 * 19 18 17 21 20 O 1.21926 * 119.99958 * 329.99541 * 19 18 17 22 21 C 1.53000 * 117.49818 * 111.37877 * 18 17 2 23 22 C 1.53001 * 117.49715 * 180.02562 * 18 17 2 24 23 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 25 24 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 26 25 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 28 27 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 29 28 H 1.08002 * 119.99918 * 359.97438 * 6 5 4 30 29 H 1.08001 * 120.00533 * 179.97438 * 7 6 5 31 30 H 1.08002 * 119.99530 * 179.97438 * 8 7 6 32 31 H 1.08001 * 120.00458 * 179.97438 * 16 9 8 33 32 H 1.09002 * 109.46861 * 54.99990 * 17 2 1 34 33 H 1.09001 * 109.46993 * 174.99627 * 17 2 1 35 34 H 1.09004 * 117.49575 * 214.97676 * 22 18 17 36 35 H 1.09004 * 117.50077 * 359.97438 * 22 18 17 37 36 H 1.08996 * 117.50095 * 359.97438 * 23 18 17 38 37 H 1.09006 * 117.49827 * 145.02726 * 23 18 17 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 -1.1994 5 6 1.5601 0.0857 -2.4267 6 6 0.3520 -0.1725 -3.0465 7 6 -0.0136 0.5411 -4.1729 8 6 0.8290 1.5130 -4.6788 9 6 2.0369 1.7720 -4.0583 10 9 4.1213 4.1773 -5.3096 11 9 2.8977 2.4795 -6.2092 12 9 3.3835 3.6089 -3.2332 13 9 1.8878 4.0405 -4.8948 14 9 4.3933 2.0479 -4.5476 15 6 2.4004 1.0616 -2.9297 16 6 1.9587 -0.6924 1.1995 17 6 1.5539 0.0978 2.4455 18 6 1.5351 1.5963 2.2871 19 8 0.7592 2.2691 2.9442 20 8 2.2960 2.1359 1.5019 21 6 0.5083 -0.5284 3.3704 22 6 1.9743 -0.4634 3.8054 23 1 -0.3634 0.5138 0.8899 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 3.0450 -0.7708 -1.1557 27 1 1.5241 -1.6911 -1.2453 28 1 -0.3062 -0.9322 -2.6514 29 1 -0.9574 0.3392 -4.6574 30 1 0.5436 2.0701 -5.5589 31 1 3.3442 1.2636 -2.4451 32 1 1.5240 -1.6910 1.2454 33 1 3.0450 -0.7707 1.1558 34 1 -0.1935 0.1435 3.8645 35 1 0.1085 -1.5032 3.0910 36 1 2.5388 -1.3957 3.8124 37 1 2.2364 0.2513 4.5856 RHF calculation, no. of doubly occupied orbitals= 60 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). 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613802.mol2 38 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 10:20:43 Heat of formation + Delta-G solvation = 364.624063 kcal Electronic energy + Delta-G solvation = -29548.796684 eV Core-core repulsion = 24418.955566 eV Total energy + Delta-G solvation = -5129.841118 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 313.119 amu Computer time = 12.72 seconds Orbital eigenvalues (eV) -44.45012 -44.33737 -44.22493 -44.16286 -43.66165 -42.81646 -41.00082 -39.54533 -37.27608 -35.19852 -33.77959 -32.60524 -29.50046 -28.97766 -25.77045 -24.35035 -23.97654 -23.36470 -22.91546 -19.95859 -18.94258 -18.30882 -18.06939 -17.69549 -17.19522 -16.38086 -16.05450 -15.75032 -15.72448 -15.32704 -15.23623 -15.09763 -14.93371 -14.83190 -14.81230 -14.44480 -14.23977 -14.23117 -14.10253 -13.98789 -13.92343 -13.80357 -13.75673 -13.67830 -13.52147 -13.37020 -13.33882 -13.12771 -12.84989 -12.37560 -12.34564 -11.96499 -11.55713 -11.53539 -11.03539 -10.90223 -10.85083 -10.58155 -10.48268 -9.77904 -5.33490 -4.88425 -3.14194 -0.87010 -0.69250 1.00484 1.84662 2.29464 2.38067 2.67536 2.95725 2.98283 3.08109 3.26823 3.32004 3.33911 3.55090 3.70859 3.72781 3.78280 3.89459 4.05067 4.14934 4.20773 4.29979 4.37864 4.43730 4.47980 4.54279 4.58470 4.66251 4.73735 4.75540 4.80668 4.93986 5.02813 5.05558 5.32739 7.86993 8.10890 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.062 4.062 2 N -0.396 5.396 3 H 0.418 0.582 4 C 0.046 3.954 5 C -0.077 4.077 6 C -0.047 4.047 7 C -0.038 4.038 8 C -0.105 4.105 9 C 0.315 3.685 10 F -0.212 7.212 11 F -0.158 7.158 12 F -0.168 7.168 13 F -0.166 7.166 14 F -0.164 7.164 15 C -0.110 4.110 16 C 0.066 3.934 17 C -0.234 4.234 18 C 0.492 3.508 19 O -0.726 6.726 20 O -0.723 6.723 21 C -0.136 4.136 22 C -0.152 4.152 23 H 0.074 0.926 24 H 0.125 0.875 25 H 0.184 0.816 26 H 0.157 0.843 27 H 0.221 0.779 28 H 0.241 0.759 29 H 0.228 0.772 30 H 0.182 0.818 31 H 0.177 0.823 32 H 0.191 0.809 33 H 0.138 0.862 34 H 0.061 0.939 35 H 0.158 0.842 36 H 0.147 0.853 37 H 0.051 0.949 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.021 -26.749 -5.710 29.489 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 -0.203 4.203 2 N 0.018 4.982 3 H 0.262 0.738 4 C -0.073 4.073 5 C -0.077 4.077 6 C -0.064 4.064 7 C -0.054 4.054 8 C -0.123 4.123 9 C 0.311 3.689 10 F -0.212 7.212 11 F -0.156 7.156 12 F -0.167 7.167 13 F -0.165 7.165 14 F -0.163 7.163 15 C -0.128 4.128 16 C -0.054 4.054 17 C -0.237 4.237 18 C 0.332 3.668 19 O -0.642 6.642 20 O -0.642 6.642 21 C -0.173 4.173 22 C -0.189 4.189 23 H 0.093 0.907 24 H 0.144 0.856 25 H 0.202 0.798 26 H 0.175 0.825 27 H 0.238 0.762 28 H 0.258 0.742 29 H 0.245 0.755 30 H 0.199 0.801 31 H 0.195 0.805 32 H 0.208 0.792 33 H 0.156 0.844 34 H 0.080 0.920 35 H 0.176 0.824 36 H 0.165 0.835 37 H 0.069 0.931 Dipole moment (debyes) X Y Z Total from point charges -11.129 -26.576 -5.691 29.369 hybrid contribution 1.731 3.029 -0.212 3.495 sum -9.398 -23.547 -5.903 26.032 Atomic orbital electron populations 1.24362 0.76271 1.11851 1.07813 1.45710 1.16876 1.21297 1.14323 0.73830 1.23113 1.08104 0.99326 0.76789 1.19974 0.93980 0.94525 0.99258 1.22692 0.93761 0.97907 0.92044 1.22267 0.98805 0.88878 0.95495 1.22591 0.87124 0.99019 1.03545 1.27664 0.75483 0.71310 0.94478 2.00000 1.82872 1.66423 1.71882 1.99920 1.98890 1.51943 1.64887 1.99924 1.85913 1.85820 1.45042 1.99922 1.56043 1.77287 1.83200 1.99919 1.82417 1.39953 1.94002 1.22109 1.05122 0.93285 0.92246 1.23199 1.05525 0.97796 0.78925 1.22908 1.09574 0.96614 0.94558 1.18557 0.79925 0.88131 0.80224 1.90749 1.49262 1.68345 1.55828 1.90566 1.50176 1.75984 1.47467 1.23158 0.91175 1.02374 1.00583 1.22947 0.99832 1.02626 0.93539 0.90699 0.85627 0.79848 0.82471 0.76237 0.74240 0.75528 0.80130 0.80536 0.79205 0.84424 0.92028 0.82420 0.83520 0.93053 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 309. 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 -0.06 1.74 8.28 127.69 1.06 2.79 16 2 N -0.40 9.99 0.38 -927.05 -0.35 9.64 16 3 H 0.42 -5.18 5.36 -89.70 -0.48 -5.66 16 4 C 0.05 -1.66 4.81 85.55 0.41 -1.25 16 5 C -0.08 2.25 4.73 -19.87 -0.09 2.15 16 6 C -0.05 1.67 7.83 22.27 0.17 1.84 16 7 C -0.04 1.11 10.05 22.27 0.22 1.33 16 8 C -0.11 1.67 8.62 22.27 0.19 1.86 16 9 C 0.31 -2.06 4.82 22.27 0.11 -1.95 16 10 F -0.21 -5.63 16.66 44.97 0.75 -4.88 16 11 F -0.16 -2.00 15.32 44.97 0.69 -1.31 16 12 F -0.17 -2.93 15.30 44.97 0.69 -2.24 16 13 F -0.17 -2.50 15.31 44.97 0.69 -1.81 16 14 F -0.16 -2.18 15.32 44.97 0.69 -1.49 16 15 C -0.11 1.66 8.28 22.27 0.18 1.85 16 16 C 0.07 -1.50 4.69 86.30 0.40 -1.09 16 17 C -0.23 0.45 1.47 -52.93 -0.08 0.37 16 18 C 0.49 9.84 6.14 71.23 0.44 10.28 16 19 O -0.73 -24.69 17.16 19.05 0.33 -24.37 16 20 O -0.72 -17.64 15.45 19.04 0.29 -17.35 16 21 C -0.14 0.57 9.56 30.61 0.29 0.86 16 22 C -0.15 0.13 9.96 30.61 0.30 0.43 16 23 H 0.07 -1.09 6.39 -2.39 -0.02 -1.10 16 24 H 0.13 -3.99 5.92 -2.38 -0.01 -4.00 16 25 H 0.18 -7.64 8.08 -2.39 -0.02 -7.66 16 26 H 0.16 -5.84 7.97 -2.39 -0.02 -5.86 16 27 H 0.22 -10.91 8.03 -2.39 -0.02 -10.93 16 28 H 0.24 -11.43 7.93 -2.91 -0.02 -11.46 16 29 H 0.23 -8.35 8.06 -2.91 -0.02 -8.37 16 30 H 0.18 -2.49 7.40 -2.91 -0.02 -2.51 16 31 H 0.18 -2.13 7.40 -2.91 -0.02 -2.15 16 32 H 0.19 -6.87 7.84 -2.39 -0.02 -6.89 16 33 H 0.14 -3.33 8.02 -2.39 -0.02 -3.35 16 34 H 0.06 0.41 7.67 -2.39 -0.02 0.40 16 35 H 0.16 -2.71 8.05 -2.38 -0.02 -2.73 16 36 H 0.15 -1.59 8.14 -2.39 -0.02 -1.61 16 37 H 0.05 0.49 8.14 -2.38 -0.02 0.47 16 Total: 0.00 -104.35 320.54 6.62 -97.73 By element: Atomic # 1 Polarization: -72.64 SS G_CDS: -0.77 Total: -73.41 kcal Atomic # 6 Polarization: 15.86 SS G_CDS: 3.62 Total: 19.48 kcal Atomic # 7 Polarization: 9.99 SS G_CDS: -0.35 Total: 9.64 kcal Atomic # 8 Polarization: -42.34 SS G_CDS: 0.62 Total: -41.71 kcal Atomic # 9 Polarization: -15.23 SS G_CDS: 3.50 Total: -11.72 kcal Total: -104.35 6.62 -97.73 kcal The number of atoms in the molecule is 37 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. REAL300010613802.mol2 38 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 462.355 kcal (2) G-P(sol) polarization free energy of solvation -104.349 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 358.007 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.617 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.731 kcal (6) G-S(sol) free energy of system = (1) + (5) 364.624 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.72 seconds