Wall clock time and date at job start Mon Jan 13 2020 18:53:15 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.50692 * 109.47279 * 294.99874 * 3 2 1 5 5 O 1.21921 * 120.00016 * 0.02562 * 4 3 2 6 6 O 1.21928 * 120.00051 * 179.97438 * 4 3 2 7 7 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 8 8 C 1.50704 * 109.47295 * 65.00435 * 7 2 1 9 9 O 1.21279 * 119.99596 * 359.97438 * 8 7 2 10 10 N 1.34778 * 120.00129 * 179.97438 * 8 7 2 11 11 C 1.46502 * 119.99830 * 179.97438 * 10 8 7 12 12 C 1.50702 * 109.46864 * 179.97438 * 11 10 8 13 13 C 1.38211 * 120.00057 * 270.27667 * 12 11 10 14 14 C 1.38258 * 119.99603 * 180.02562 * 13 12 11 15 15 C 1.38212 * 120.00114 * 359.97204 * 14 13 12 16 16 C 1.38254 * 119.99987 * 359.97438 * 15 14 13 17 Xx 1.80999 * 119.99936 * 179.97438 * 16 15 14 18 17 F 9.19549 * 110.93623 * 186.83359 * 7 1 2 19 18 F 1.61003 * 90.00218 * 315.00432 * 17 16 15 20 19 F 1.61005 * 90.00177 * 135.00130 * 17 16 15 21 20 F 1.61002 * 90.00219 * 45.00147 * 17 16 15 22 21 F 1.61001 * 90.00377 * 224.99989 * 17 16 15 23 22 C 1.38212 * 120.00181 * 359.81292 * 16 15 14 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 28 27 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 29 28 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 30 29 H 1.09000 * 109.46738 * 184.99930 * 7 2 1 31 30 H 1.08994 * 109.47465 * 305.00017 * 7 2 1 32 31 H 0.97003 * 119.99614 * 359.97438 * 10 8 7 33 32 H 1.08990 * 109.47208 * 300.00469 * 11 10 8 34 33 H 1.09003 * 109.46329 * 60.00266 * 11 10 8 35 34 H 1.07992 * 119.99954 * 359.97438 * 13 12 11 36 35 H 1.08003 * 119.99557 * 179.97438 * 14 13 12 37 36 H 1.07997 * 120.00011 * 179.97438 * 15 14 13 38 37 H 1.08003 * 119.99840 * 179.97438 * 23 16 15 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 1.6415 2.1162 -1.2876 5 8 1.0077 1.5000 -2.1273 6 8 1.9519 3.2779 -1.4893 7 6 2.0399 -0.7212 1.2493 8 6 1.6413 -2.1734 1.1889 9 8 1.0110 -2.5901 0.2403 10 7 1.9852 -3.0088 2.1891 11 6 1.5972 -4.4203 2.1306 12 6 2.1006 -5.1309 3.3605 13 6 3.3559 -5.7094 3.3592 14 6 3.8174 -6.3618 4.4874 15 6 3.0238 -6.4351 5.6166 16 6 1.7686 -5.8555 5.6182 17 9 -0.2007 -6.0359 8.4110 18 9 1.0949 -7.5122 7.2521 19 9 0.3633 -4.3918 6.9415 20 9 1.9953 -5.5641 8.0124 21 9 -0.5372 -6.3399 6.1812 22 6 1.3089 -5.1994 4.4919 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 -0.8900 27 1 1.6055 1.9816 0.8419 28 1 3.1264 1.4437 0.0897 29 1 3.1263 -0.6443 1.2952 30 1 1.6053 -0.2618 2.1370 31 1 2.4897 -2.6754 2.9476 32 1 0.5109 -4.4968 2.0852 33 1 2.0313 -4.8798 1.2426 34 1 3.9757 -5.6524 2.4767 35 1 4.7981 -6.8142 4.4863 36 1 3.3842 -6.9451 6.4977 37 1 0.3282 -4.7470 4.4930 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). 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 REAL300000721123.mol2 38 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 18:53:15 Heat of formation + Delta-G solvation = 183.487264 kcal Electronic energy + Delta-G solvation = -29717.228326 eV Core-core repulsion = 24274.506075 eV Total energy + Delta-G solvation = -5442.722251 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 26.44 seconds Orbital eigenvalues (eV) -44.60996 -44.36082 -43.82802 -43.70366 -43.63828 -41.45281 -40.67584 -39.65840 -36.58464 -35.83852 -34.70572 -33.08951 -32.39868 -29.70674 -28.36779 -27.04345 -23.98564 -22.91523 -22.24827 -20.98775 -19.86979 -18.41379 -17.88827 -17.31351 -17.16704 -16.58281 -16.20736 -16.16960 -15.75894 -15.60246 -15.35391 -15.20498 -14.95325 -14.92135 -14.86594 -14.74021 -14.41106 -14.29789 -14.22447 -14.04402 -13.99068 -13.89941 -13.64862 -13.45307 -13.42693 -13.22081 -13.19806 -13.02761 -12.72572 -12.63922 -12.49775 -12.10829 -12.00463 -11.78140 -11.54911 -11.11561 -11.00986 -10.73754 -10.51374 -10.26804 -10.15358 -10.11846 -9.44448 -5.26513 -4.86130 -2.99555 -0.68051 -0.52280 1.69438 1.80138 2.34954 2.68631 2.94274 3.11013 3.35206 3.47671 3.65596 3.82152 3.86484 3.95281 4.14590 4.28869 4.35557 4.40072 4.59380 4.63665 4.72279 4.75358 4.77437 4.78275 4.81757 4.94764 4.95848 5.13398 5.14514 5.25240 5.40172 5.56998 5.70723 6.53553 7.30393 8.09874 8.40586 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.020999 B = 0.002426 C = 0.002331 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1333.087319 B =11539.349808 C =12010.210791 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C -0.048 4.048 3 C -0.161 4.161 4 C 0.460 3.540 5 O -0.724 6.724 6 O -0.758 6.758 7 C -0.128 4.128 8 C 0.520 3.480 9 O -0.570 6.570 10 N -0.718 5.718 11 C 0.157 3.843 12 C -0.042 4.042 13 C -0.058 4.058 14 C -0.029 4.029 15 C -0.105 4.105 16 C 0.344 3.656 17 F -0.074 7.074 18 F -0.116 7.116 19 F -0.209 7.209 20 F -0.241 7.241 21 F -0.236 7.236 22 C -0.108 4.108 23 H 0.030 0.970 24 H 0.063 0.937 25 H 0.050 0.950 26 H 0.042 0.958 27 H 0.079 0.921 28 H 0.084 0.916 29 H 0.124 0.876 30 H 0.117 0.883 31 H 0.419 0.581 32 H 0.075 0.925 33 H 0.112 0.888 34 H 0.207 0.793 35 H 0.231 0.769 36 H 0.189 0.811 37 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.438 -28.288 19.301 36.434 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 -0.201 4.201 2 C -0.067 4.067 3 C -0.201 4.201 4 C 0.301 3.699 5 O -0.641 6.641 6 O -0.679 6.679 7 C -0.168 4.168 8 C 0.307 3.693 9 O -0.449 6.449 10 N -0.373 5.373 11 C 0.034 3.966 12 C -0.043 4.043 13 C -0.075 4.075 14 C -0.045 4.045 15 C -0.122 4.122 16 C 0.340 3.660 17 F -0.074 7.074 18 F -0.115 7.115 19 F -0.208 7.208 20 F -0.239 7.239 21 F -0.234 7.234 22 C -0.126 4.126 23 H 0.049 0.951 24 H 0.082 0.918 25 H 0.069 0.931 26 H 0.061 0.939 27 H 0.097 0.903 28 H 0.102 0.898 29 H 0.142 0.858 30 H 0.135 0.865 31 H 0.256 0.744 32 H 0.094 0.906 33 H 0.130 0.870 34 H 0.224 0.776 35 H 0.247 0.753 36 H 0.206 0.794 37 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 11.880 -28.415 18.244 35.796 hybrid contribution -1.331 0.500 1.588 2.131 sum 10.549 -27.915 19.832 35.831 Atomic orbital electron populations 1.21881 0.96226 1.01418 1.00602 1.20395 0.95926 0.93343 0.97066 1.22275 1.01828 0.96917 0.99037 1.19512 0.78076 0.84776 0.87559 1.90547 1.50624 1.70946 1.52011 1.90565 1.67389 1.24976 1.84922 1.21760 1.04663 0.90726 0.99638 1.20858 0.78093 0.88727 0.81572 1.90722 1.40786 1.78384 1.34968 1.45873 1.58634 1.08672 1.24139 1.20340 1.01382 0.80616 0.94213 1.19905 0.93860 1.00220 0.90316 1.22320 0.93140 0.90963 1.01101 1.22129 0.99908 0.96648 0.85861 1.22438 0.86551 0.99663 1.03563 1.27383 0.77356 1.08492 0.52805 1.99964 1.84095 1.71482 1.51841 1.99950 1.45813 1.94822 1.70899 1.99914 1.91360 1.63522 1.65955 1.99930 1.79464 1.49168 1.95353 1.99933 1.70691 1.74954 1.77819 1.21756 1.04670 0.98889 0.87316 0.95067 0.91771 0.93057 0.93908 0.90295 0.89793 0.85783 0.86487 0.74368 0.90626 0.87009 0.77604 0.75277 0.79437 0.81753 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 589. 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 -0.14 -6.30 8.67 71.98 0.62 -5.67 16 2 C -0.05 -1.96 1.68 -10.79 -0.02 -1.98 16 3 C -0.16 -7.64 5.25 29.84 0.16 -7.49 16 4 C 0.46 30.87 7.77 71.23 0.55 31.42 16 5 O -0.72 -52.63 14.86 19.05 0.28 -52.34 16 6 O -0.76 -56.74 18.00 19.03 0.34 -56.40 16 7 C -0.13 -3.09 5.17 29.85 0.15 -2.93 16 8 C 0.52 11.80 7.55 87.66 0.66 12.46 16 9 O -0.57 -18.88 13.96 -3.03 -0.04 -18.93 16 10 N -0.72 -7.75 5.55 -466.78 -2.59 -10.34 16 11 C 0.16 1.13 5.80 85.63 0.50 1.63 16 12 C -0.04 -0.07 5.25 -19.87 -0.10 -0.17 16 13 C -0.06 0.36 9.70 22.27 0.22 0.57 16 14 C -0.03 0.22 10.05 22.27 0.22 0.45 16 15 C -0.10 -0.18 8.62 22.27 0.19 0.01 16 16 C 0.34 3.98 4.82 22.27 0.11 4.09 16 17 F -0.07 -2.50 16.68 44.97 0.75 -1.75 16 18 F -0.12 -2.78 15.32 44.97 0.69 -2.09 16 19 F -0.21 -6.25 15.30 44.97 0.69 -5.56 16 20 F -0.24 -6.41 15.32 44.97 0.69 -5.72 16 21 F -0.24 -6.87 15.31 44.97 0.69 -6.18 16 22 C -0.11 -0.92 8.28 22.27 0.18 -0.73 16 23 H 0.03 1.67 5.94 -2.39 -0.01 1.65 16 24 H 0.06 2.65 5.95 -2.39 -0.01 2.64 16 25 H 0.05 1.95 8.14 -2.39 -0.02 1.93 16 26 H 0.04 2.02 7.77 -2.39 -0.02 2.01 16 27 H 0.08 3.40 8.14 -2.38 -0.02 3.38 16 28 H 0.08 3.50 8.14 -2.39 -0.02 3.48 16 29 H 0.12 2.18 8.14 -2.39 -0.02 2.16 16 30 H 0.12 2.25 8.14 -2.39 -0.02 2.23 16 31 H 0.42 1.89 8.46 -92.71 -0.78 1.11 16 32 H 0.08 0.84 8.09 -2.39 -0.02 0.82 16 33 H 0.11 0.61 8.09 -2.39 -0.02 0.59 16 34 H 0.21 -2.52 8.06 -2.91 -0.02 -2.54 16 35 H 0.23 -3.79 8.06 -2.91 -0.02 -3.81 16 36 H 0.19 0.14 7.40 -2.91 -0.02 0.12 16 37 H 0.17 2.04 7.40 -2.91 -0.02 2.02 16 Total: -1.00 -113.79 334.84 3.89 -109.90 By element: Atomic # 1 Polarization: 18.83 SS G_CDS: -1.06 Total: 17.77 kcal Atomic # 6 Polarization: 28.20 SS G_CDS: 3.45 Total: 31.65 kcal Atomic # 7 Polarization: -7.75 SS G_CDS: -2.59 Total: -10.34 kcal Atomic # 8 Polarization: -128.26 SS G_CDS: 0.58 Total: -127.67 kcal Atomic # 9 Polarization: -24.81 SS G_CDS: 3.50 Total: -21.30 kcal Total: -113.79 3.89 -109.90 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. REAL300000721123.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 293.385 kcal (2) G-P(sol) polarization free energy of solvation -113.786 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 179.598 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.889 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.897 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.487 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.44 seconds