Wall clock time and date at job start Fri Jan 17 2020 01:45:12 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 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09002 * 109.45735 * 55.00303 * 5 4 2 7 7 C 1.53033 * 109.46680 * 174.98283 * 5 4 2 8 8 C 1.50808 * 109.18497 * 166.71193 * 7 5 4 9 9 O 1.21234 * 120.01377 * 145.78958 * 8 7 5 10 10 N 1.34556 * 119.96599 * 325.76684 * 8 7 5 11 11 C 1.46499 * 119.50475 * 184.43402 * 10 8 7 12 12 C 1.50701 * 109.47278 * 90.00299 * 11 10 8 13 13 C 1.38207 * 119.99756 * 270.27529 * 12 11 10 14 14 C 1.38256 * 120.00193 * 179.97438 * 13 12 11 15 15 C 1.38222 * 119.99785 * 359.97099 * 14 13 12 16 16 C 1.38257 * 119.99637 * 359.97438 * 15 14 13 17 Xx 1.81003 * 119.99605 * 179.97438 * 16 15 14 18 17 F 9.92775 * 92.06022 * 123.89833 * 4 1 2 19 18 F 1.60993 * 90.00177 * 315.00010 * 17 16 15 20 19 F 1.61002 * 89.99912 * 135.00029 * 17 16 15 21 20 F 1.60996 * 89.99962 * 45.00113 * 17 16 15 22 21 F 1.60997 * 90.00127 * 224.99769 * 17 16 15 23 22 C 1.38209 * 120.00313 * 359.81141 * 16 15 14 24 23 C 1.34339 * 120.98996 * 4.41518 * 10 8 7 25 24 O 1.21528 * 119.21253 * 192.03915 * 24 10 8 26 25 N 1.34292 * 121.57053 * 12.04981 * 24 10 8 27 26 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 28 27 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 29 28 H 1.09001 * 109.51939 * 286.62569 * 7 5 4 30 29 H 1.08998 * 109.52049 * 46.80147 * 7 5 4 31 30 H 1.09004 * 109.47212 * 210.00386 * 11 10 8 32 31 H 1.08997 * 109.47379 * 330.00084 * 11 10 8 33 32 H 1.07999 * 120.00651 * 359.97246 * 13 12 11 34 33 H 1.07999 * 120.00515 * 179.97438 * 14 13 12 35 34 H 1.07996 * 120.00319 * 179.97438 * 15 14 13 36 35 H 1.07999 * 120.00250 * 179.97438 * 23 16 15 37 36 H 0.96995 * 119.53620 * 185.70349 * 26 24 10 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 0.9787 -2.4680 0.0123 6 1 0.2943 -2.3652 -0.8299 7 6 1.7398 -3.7902 -0.1077 8 6 0.8092 -4.9296 0.2239 9 8 0.9228 -5.9918 -0.3492 10 7 -0.1469 -4.7668 1.1566 11 6 -0.9817 -5.9077 1.5409 12 6 -0.3349 -6.6393 2.6888 13 6 0.5574 -7.6649 2.4395 14 6 1.1512 -8.3358 3.4925 15 6 0.8529 -7.9804 4.7945 16 6 -0.0388 -6.9536 5.0437 17 9 -0.7823 -6.0781 8.2637 18 9 -0.5828 -8.0434 7.1377 19 9 -0.2771 -4.9338 6.3598 20 9 1.1346 -6.5486 7.1239 21 9 -1.9944 -6.4287 6.3736 22 6 -0.6290 -6.2801 3.9911 23 6 -0.3473 -3.5738 1.7408 24 8 -1.0574 -3.5070 2.7247 25 7 0.2183 -2.4533 1.2633 26 1 2.5995 -1.3670 -0.8835 27 1 2.5994 -1.3585 0.8964 28 1 2.1094 -3.9065 -1.1265 29 1 2.5793 -3.7915 0.5875 30 1 -1.9659 -5.5516 1.8454 31 1 -1.0864 -6.5835 0.6922 32 1 0.7908 -7.9424 1.4222 33 1 1.8481 -9.1375 3.2978 34 1 1.3164 -8.5046 5.6171 35 1 -1.3259 -5.4783 4.1858 36 1 0.1221 -1.6224 1.7545 RHF calculation, no. of doubly occupied orbitals= 67 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019382950.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:45:12 Heat of formation + Delta-G solvation = 180.090388 kcal Electronic energy + Delta-G solvation = -34956.362995 eV Core-core repulsion = 29028.470679 eV Total energy + Delta-G solvation = -5927.892316 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 355.090 amu Computer time = 19.96 seconds Orbital eigenvalues (eV) -44.65272 -44.36985 -43.86153 -43.76595 -43.61903 -43.03189 -41.05979 -39.96592 -39.73833 -37.45218 -36.38776 -34.84950 -33.48489 -32.46193 -32.33706 -30.03069 -27.70406 -24.80689 -24.14075 -23.83168 -22.76756 -20.30677 -20.01128 -18.99618 -18.78087 -18.16070 -17.62312 -17.07512 -16.86982 -16.71090 -16.09799 -15.89337 -15.74579 -15.62289 -15.38765 -15.31801 -15.23616 -15.16149 -14.95521 -14.88929 -14.72523 -14.34149 -14.24135 -14.08769 -14.01454 -13.80817 -13.60216 -13.48509 -13.38420 -13.29552 -13.24020 -13.10971 -12.92860 -12.82258 -12.52043 -12.46956 -12.12050 -11.81367 -11.37446 -11.15246 -11.01459 -10.78637 -10.68288 -10.32709 -10.27359 -10.16102 -9.55350 -5.29763 -4.87940 -3.03917 -0.73781 -0.56437 0.66551 1.20841 1.86678 1.99076 2.29897 2.64981 2.92771 3.07040 3.27433 3.34708 3.45658 3.51780 3.61281 3.77896 3.94035 4.02965 4.18084 4.35161 4.38428 4.40016 4.47997 4.51168 4.59647 4.66518 4.70068 4.87176 4.89437 5.06726 5.08344 5.25669 5.79456 6.30590 6.39878 7.05531 8.08365 8.33414 Molecular weight = 355.09amu Principal moments of inertia in cm(-1) A = 0.013387 B = 0.003482 C = 0.003045 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2091.002989 B = 8038.670178 C = 9192.071543 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.462 3.538 3 O -0.751 6.751 4 C -0.173 4.173 5 C 0.161 3.839 6 H 0.072 0.928 7 C -0.147 4.147 8 C 0.535 3.465 9 O -0.499 6.499 10 N -0.566 5.566 11 C 0.146 3.854 12 C -0.058 4.058 13 C -0.061 4.061 14 C -0.030 4.030 15 C -0.101 4.101 16 C 0.343 3.657 17 F -0.077 7.077 18 F -0.111 7.111 19 F -0.212 7.212 20 F -0.251 7.251 21 F -0.226 7.226 22 C -0.106 4.106 23 C 0.705 3.295 24 O -0.596 6.596 25 N -0.707 5.707 26 H 0.115 0.885 27 H 0.089 0.911 28 H 0.156 0.844 29 H 0.136 0.864 30 H 0.107 0.893 31 H 0.159 0.841 32 H 0.203 0.797 33 H 0.238 0.762 34 H 0.194 0.806 35 H 0.157 0.843 36 H 0.415 0.585 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.396 -29.671 -1.470 30.031 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 -0.640 6.640 2 C 0.302 3.698 3 O -0.671 6.671 4 C -0.212 4.212 5 C 0.056 3.944 6 H 0.090 0.910 7 C -0.186 4.186 8 C 0.326 3.674 9 O -0.371 6.371 10 N -0.312 5.312 11 C 0.026 3.974 12 C -0.059 4.059 13 C -0.078 4.078 14 C -0.046 4.046 15 C -0.119 4.119 16 C 0.339 3.661 17 F -0.077 7.077 18 F -0.110 7.110 19 F -0.210 7.210 20 F -0.249 7.249 21 F -0.225 7.225 22 C -0.124 4.124 23 C 0.406 3.594 24 O -0.474 6.474 25 N -0.362 5.362 26 H 0.133 0.867 27 H 0.108 0.892 28 H 0.174 0.826 29 H 0.153 0.847 30 H 0.125 0.875 31 H 0.176 0.824 32 H 0.219 0.781 33 H 0.254 0.746 34 H 0.211 0.789 35 H 0.174 0.826 36 H 0.253 0.747 Dipole moment (debyes) X Y Z Total from point charges 3.916 -29.982 -1.453 30.272 hybrid contribution -0.747 1.821 2.083 2.866 sum 3.169 -28.161 0.630 28.345 Atomic orbital electron populations 1.90632 1.19468 1.91466 1.62384 1.19377 0.86490 0.88704 0.75261 1.90630 1.74653 1.37947 1.63838 1.22548 0.99021 0.94567 1.05065 1.20885 0.92795 0.94610 0.86095 0.91011 1.22488 0.98289 0.88716 1.09144 1.21111 0.79662 0.90269 0.76398 1.90685 1.69552 1.28114 1.48776 1.46131 1.35714 1.09755 1.39614 1.20865 0.93716 0.86648 0.96200 1.20333 0.99616 0.98092 0.87854 1.22318 0.90606 0.90940 1.03968 1.22182 0.98765 1.00428 0.83261 1.22475 0.94723 0.93939 1.00752 1.27464 1.03503 0.97893 0.37249 1.99961 1.92183 1.92979 1.22581 1.99949 1.19478 1.98606 1.93008 1.99919 1.95934 1.82330 1.42840 1.99930 1.57133 1.75508 1.92356 1.99934 1.77244 1.62997 1.82292 1.21845 1.02092 1.01065 0.87375 1.15852 0.80201 0.80974 0.82343 1.90959 1.42585 1.85709 1.28143 1.45539 1.54765 1.09726 1.26164 0.86734 0.89250 0.82594 0.84652 0.87452 0.82364 0.78054 0.74625 0.78861 0.82612 0.74651 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 389. 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 -0.72 -45.92 15.77 19.05 0.30 -45.62 16 2 C 0.46 26.94 7.64 71.23 0.54 27.48 16 3 O -0.75 -51.17 18.00 19.04 0.34 -50.83 16 4 C -0.17 -6.55 5.36 29.85 0.16 -6.39 16 5 C 0.16 4.94 2.66 45.02 0.12 5.06 16 6 H 0.07 2.44 7.95 -2.39 -0.02 2.42 16 7 C -0.15 -2.66 5.61 29.89 0.17 -2.49 16 8 C 0.53 9.92 7.48 87.73 0.66 10.57 16 9 O -0.50 -8.49 16.26 -2.89 -0.05 -8.54 16 10 N -0.57 -12.25 2.53 -777.92 -1.97 -14.22 16 11 C 0.15 2.18 5.13 85.63 0.44 2.62 16 12 C -0.06 -0.74 5.46 -19.87 -0.11 -0.85 16 13 C -0.06 -0.23 9.70 22.27 0.22 -0.01 16 14 C -0.03 -0.01 10.05 22.27 0.22 0.21 16 15 C -0.10 -0.99 8.62 22.27 0.19 -0.80 16 16 C 0.34 7.41 4.82 22.27 0.11 7.52 16 17 F -0.08 -3.17 16.65 44.97 0.75 -2.42 16 18 F -0.11 -3.35 15.30 44.97 0.69 -2.66 16 19 F -0.21 -8.93 15.31 44.97 0.69 -8.24 16 20 F -0.25 -8.77 15.32 44.97 0.69 -8.08 16 21 F -0.23 -8.50 15.30 44.97 0.69 -7.81 16 22 C -0.11 -2.23 7.86 22.27 0.18 -2.06 16 23 C 0.71 22.35 8.19 179.34 1.47 23.82 16 24 O -0.60 -22.75 15.39 -3.80 -0.06 -22.81 16 25 N -0.71 -25.06 4.99 -459.05 -2.29 -27.36 16 26 H 0.11 3.65 8.14 -2.39 -0.02 3.63 16 27 H 0.09 3.12 8.14 -2.39 -0.02 3.10 16 28 H 0.16 1.96 8.14 -2.39 -0.02 1.94 16 29 H 0.14 1.95 8.08 -2.39 -0.02 1.93 16 30 H 0.11 1.85 7.49 -2.38 -0.02 1.83 16 31 H 0.16 1.29 7.27 -2.39 -0.02 1.27 16 32 H 0.20 -0.25 7.71 -2.91 -0.02 -0.27 16 33 H 0.24 -2.39 8.06 -2.91 -0.02 -2.41 16 34 H 0.19 1.41 7.40 -2.91 -0.02 1.39 16 35 H 0.16 4.53 6.46 -2.91 -0.02 4.51 16 36 H 0.41 17.81 7.46 -92.71 -0.69 17.12 16 Total: -1.00 -100.71 331.71 3.23 -97.47 By element: Atomic # 1 Polarization: 37.35 SS G_CDS: -0.91 Total: 36.44 kcal Atomic # 6 Polarization: 60.32 SS G_CDS: 4.36 Total: 64.68 kcal Atomic # 7 Polarization: -37.32 SS G_CDS: -4.26 Total: -41.57 kcal Atomic # 8 Polarization: -128.34 SS G_CDS: 0.54 Total: -127.80 kcal Atomic # 9 Polarization: -32.72 SS G_CDS: 3.50 Total: -29.22 kcal Total: -100.71 3.23 -97.47 kcal The number of atoms in the molecule is 36 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. REAL300019382950.mol2 37 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 277.565 kcal (2) G-P(sol) polarization free energy of solvation -100.706 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 176.860 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.231 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.475 kcal (6) G-S(sol) free energy of system = (1) + (5) 180.090 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.96 seconds