Wall clock time and date at job start Tue Jan 14 2020 13:43:22 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 1.22296 * 1 3 3 O 1.22286 * 120.00027 * 2 1 4 4 C 1.47539 * 119.99793 * 179.72358 * 2 1 3 5 5 C 1.39696 * 120.15553 * 180.27450 * 4 2 1 6 6 C 1.37942 * 119.83966 * 179.97438 * 5 4 2 7 7 C 1.50704 * 119.92399 * 180.02562 * 6 5 4 8 8 N 1.46497 * 109.46766 * 90.00452 * 7 6 5 9 9 C 1.34783 * 119.99421 * 180.02562 * 8 7 6 10 10 O 1.21586 * 120.00214 * 359.97438 * 9 8 7 11 11 N 1.34772 * 119.99508 * 180.02562 * 9 8 7 12 12 C 1.39949 * 119.99707 * 175.36392 * 11 9 8 13 13 C 1.38843 * 120.06968 * 35.34058 * 12 11 9 14 14 C 1.38142 * 119.92772 * 179.97438 * 13 12 11 15 15 C 1.38257 * 120.06774 * 0.02771 * 14 13 12 16 16 C 1.38303 * 120.14270 * 359.97438 * 15 14 13 17 Xx 1.80999 * 119.96445 * 179.97438 * 16 15 14 18 17 F 8.83836 * 150.28928 * 118.90971 * 8 1 2 19 18 F 1.60998 * 90.00201 * 314.99981 * 17 16 15 20 19 F 1.60997 * 90.00195 * 134.99673 * 17 16 15 21 20 F 1.61003 * 90.00234 * 44.99802 * 17 16 15 22 21 F 1.60994 * 90.00161 * 224.99844 * 17 16 15 23 22 C 1.38090 * 120.06952 * 359.69976 * 16 15 14 24 23 C 1.38361 * 120.15801 * 359.97438 * 6 5 4 25 24 C 1.38410 * 120.32157 * 0.02562 * 24 6 5 26 25 C 1.37898 * 120.15678 * 359.74551 * 25 24 6 27 26 H 1.08003 * 120.08262 * 359.96370 * 5 4 2 28 27 H 1.08993 * 109.47033 * 210.00639 * 7 6 5 29 28 H 1.08998 * 109.46574 * 330.00600 * 7 6 5 30 29 H 0.96998 * 120.00552 * 359.97438 * 8 7 6 31 30 H 0.96998 * 120.00322 * 355.35954 * 11 9 8 32 31 H 1.07996 * 120.03508 * 359.95555 * 13 12 11 33 32 H 1.07997 * 119.96021 * 179.97438 * 14 13 12 34 33 H 1.08002 * 119.92664 * 179.97438 * 15 14 13 35 34 H 1.07999 * 120.03368 * 180.02562 * 23 16 15 36 35 H 1.07996 * 119.84309 * 180.02562 * 24 6 5 37 36 H 1.07993 * 119.92143 * 179.97438 * 25 24 6 38 37 H 1.08003 * 120.08065 * 180.02562 * 26 25 24 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9606 -1.2777 0.0062 5 6 3.3575 -1.2816 0.0120 6 6 4.0406 -2.4800 0.0183 7 6 5.5476 -2.4863 0.0251 8 7 6.0296 -2.4848 1.4085 9 6 7.3536 -2.4892 1.6608 10 8 8.1479 -2.4949 0.7402 11 7 7.7970 -2.4884 2.9335 12 6 9.1676 -2.5909 3.1969 13 6 10.0864 -1.9915 2.3459 14 6 11.4386 -2.0941 2.6090 15 6 11.8774 -2.7932 3.7182 16 6 10.9647 -3.3914 4.5678 17 9 12.0605 -5.1176 7.3088 18 9 12.6693 -5.0228 5.1165 19 9 10.4196 -3.5893 6.9199 20 9 12.5745 -3.1160 6.3570 21 9 10.5145 -5.4962 5.6794 22 6 9.6113 -3.2868 4.3140 23 6 3.3455 -3.6763 0.0193 24 6 1.9614 -3.6802 0.0136 25 6 1.2653 -2.4898 0.0121 26 1 3.9015 -0.3485 0.0114 27 1 5.9095 -3.3791 -0.4848 28 1 5.9169 -1.5992 -0.4893 29 1 5.3960 -2.4799 2.1429 30 1 7.1662 -2.4166 3.6668 31 1 9.7443 -1.4460 1.4789 32 1 12.1537 -1.6285 1.9471 33 1 12.9351 -2.8724 3.9215 34 1 8.8991 -3.7538 4.9781 35 1 3.8854 -4.6116 0.0247 36 1 1.4254 -4.6177 0.0141 37 1 0.1852 -2.4943 0.0080 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300013493716.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:43:22 Heat of formation + Delta-G solvation = 240.971900 kcal Electronic energy + Delta-G solvation = -33030.298088 eV Core-core repulsion = 27167.275704 eV Total energy + Delta-G solvation = -5863.022384 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 17.53 seconds Orbital eigenvalues (eV) -44.56476 -44.32039 -43.79348 -43.69079 -43.54337 -42.16522 -40.76118 -40.21757 -38.92676 -36.39807 -35.95813 -35.04365 -32.64587 -32.44419 -31.78088 -30.85979 -27.13174 -24.64644 -24.22753 -24.13972 -22.53161 -21.97133 -20.43611 -19.74419 -18.78900 -17.94335 -17.63532 -17.18865 -16.70838 -16.45187 -16.43684 -16.14398 -15.71863 -15.54676 -15.36993 -15.29478 -15.21257 -15.06031 -14.91073 -14.79047 -14.74256 -14.28717 -14.24199 -14.03993 -13.97849 -13.91508 -13.69687 -13.46829 -13.42546 -13.37181 -13.30297 -13.24242 -13.04193 -12.51998 -12.46501 -12.08731 -11.97057 -11.96234 -11.54828 -11.07191 -10.73007 -10.50045 -10.38886 -10.32633 -9.86748 -9.84729 -9.74452 -9.71807 -5.21940 -4.81245 -3.05400 -0.63559 -0.48128 0.12188 0.34538 1.29185 1.71361 2.11672 2.50846 2.81830 2.97478 3.23065 3.34012 3.55282 3.61320 3.67594 3.71515 3.90036 4.05900 4.19318 4.26056 4.38466 4.46461 4.52467 4.65796 4.72213 4.75200 4.81762 4.93286 5.03118 5.10375 5.23912 5.27934 5.47262 5.53042 5.62404 5.73633 6.05465 6.69344 7.20916 7.82268 8.18631 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.018128 B = 0.001836 C = 0.001803 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1544.197223 B =15246.466580 C =15526.712815 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.731 6.731 2 C 0.496 3.504 3 O -0.728 6.728 4 C -0.185 4.185 5 C -0.066 4.066 6 C -0.118 4.118 7 C 0.194 3.806 8 N -0.720 5.720 9 C 0.711 3.289 10 O -0.591 6.591 11 N -0.670 5.670 12 C 0.229 3.771 13 C -0.101 4.101 14 C -0.010 4.010 15 C -0.122 4.122 16 C 0.372 3.628 17 F -0.073 7.073 18 F -0.112 7.112 19 F -0.215 7.215 20 F -0.247 7.247 21 F -0.223 7.223 22 C -0.156 4.156 23 C -0.075 4.075 24 C -0.124 4.124 25 C -0.086 4.086 26 H 0.109 0.891 27 H 0.101 0.899 28 H 0.072 0.928 29 H 0.412 0.588 30 H 0.431 0.569 31 H 0.183 0.817 32 H 0.230 0.770 33 H 0.193 0.807 34 H 0.183 0.817 35 H 0.170 0.830 36 H 0.161 0.839 37 H 0.107 0.893 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.551 -12.192 3.737 28.556 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 -0.650 6.650 2 C 0.337 3.663 3 O -0.647 6.647 4 C -0.187 4.187 5 C -0.085 4.085 6 C -0.118 4.118 7 C 0.071 3.929 8 N -0.374 5.374 9 C 0.412 3.588 10 O -0.470 6.470 11 N -0.318 5.318 12 C 0.131 3.869 13 C -0.121 4.121 14 C -0.027 4.027 15 C -0.140 4.140 16 C 0.366 3.634 17 F -0.073 7.073 18 F -0.112 7.112 19 F -0.214 7.214 20 F -0.245 7.245 21 F -0.221 7.221 22 C -0.177 4.177 23 C -0.093 4.093 24 C -0.142 4.142 25 C -0.105 4.105 26 H 0.127 0.873 27 H 0.119 0.881 28 H 0.090 0.910 29 H 0.249 0.751 30 H 0.271 0.729 31 H 0.200 0.800 32 H 0.246 0.754 33 H 0.210 0.790 34 H 0.200 0.800 35 H 0.187 0.813 36 H 0.178 0.822 37 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges 25.886 -11.824 2.804 28.597 hybrid contribution -1.016 -0.299 2.155 2.401 sum 24.870 -12.124 4.958 28.108 Atomic orbital electron populations 1.90650 1.19600 1.91575 1.63181 1.17641 0.85864 0.87313 0.75530 1.90641 1.74286 1.36669 1.63100 1.21864 0.96152 0.97001 1.03699 1.21221 0.92385 0.98533 0.96325 1.19808 0.95369 0.92291 1.04358 1.20010 0.87363 1.04042 0.81526 1.45141 1.04676 1.77687 1.09918 1.15757 0.83129 0.77594 0.82365 1.90938 1.54616 1.57766 1.43671 1.42496 1.05337 1.75595 1.08367 1.16917 0.84639 0.93516 0.91802 1.22279 0.92743 0.96993 1.00097 1.21859 0.96272 0.93543 0.91060 1.22318 1.04077 0.95656 0.91929 1.26863 0.89882 0.92757 0.53868 1.99963 1.69052 1.51710 1.86591 1.99951 1.59141 1.54774 1.97296 1.99913 1.66630 1.61962 1.92881 1.99927 1.97583 1.35083 1.91920 1.99931 1.29191 1.97107 1.95872 1.21235 0.93139 1.02437 1.00881 1.21554 0.93582 0.98145 0.95987 1.21441 0.95064 0.97246 1.00454 1.21511 1.00141 0.92263 0.96590 0.87260 0.88103 0.90977 0.75130 0.72864 0.80041 0.75360 0.79030 0.80046 0.81286 0.82171 0.87460 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 307. 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 -0.73 -53.24 17.25 17.79 0.31 -52.93 16 2 C 0.50 33.15 8.01 70.28 0.56 33.71 16 3 O -0.73 -52.41 17.24 17.82 0.31 -52.10 16 4 C -0.19 -9.19 5.87 -20.11 -0.12 -9.30 16 5 C -0.07 -2.56 9.25 22.55 0.21 -2.35 16 6 C -0.12 -3.00 5.24 -19.90 -0.10 -3.11 16 7 C 0.19 3.56 5.79 85.63 0.50 4.06 16 8 N -0.72 -10.22 5.55 -482.30 -2.68 -12.90 16 9 C 0.71 9.85 8.41 179.05 1.51 11.36 16 10 O -0.59 -11.05 13.79 -3.99 -0.05 -11.11 16 11 N -0.67 -5.37 5.34 -317.18 -1.69 -7.07 16 12 C 0.23 1.84 6.29 38.15 0.24 2.08 16 13 C -0.10 -0.53 8.70 22.39 0.19 -0.34 16 14 C -0.01 0.00 10.04 22.25 0.22 0.22 16 15 C -0.12 -0.72 8.62 22.29 0.19 -0.53 16 16 C 0.37 5.19 4.82 22.25 0.11 5.29 16 17 F -0.07 -2.44 16.66 44.97 0.75 -1.69 16 18 F -0.11 -2.80 15.31 44.97 0.69 -2.11 16 19 F -0.22 -6.29 15.29 44.97 0.69 -5.60 16 20 F -0.25 -6.80 15.30 44.97 0.69 -6.11 16 21 F -0.22 -6.32 15.32 44.97 0.69 -5.64 16 22 C -0.16 -1.64 8.54 22.39 0.19 -1.45 16 23 C -0.07 -1.61 9.69 22.34 0.22 -1.39 16 24 C -0.12 -3.35 10.03 22.23 0.22 -3.12 16 25 C -0.09 -3.51 9.60 22.55 0.22 -3.30 16 26 H 0.11 4.59 7.65 -2.91 -0.02 4.56 16 27 H 0.10 1.50 8.08 -2.39 -0.02 1.48 16 28 H 0.07 1.50 8.08 -2.39 -0.02 1.48 16 29 H 0.41 4.75 8.48 -92.71 -0.79 3.96 16 30 H 0.43 1.39 8.84 -92.71 -0.82 0.57 16 31 H 0.18 1.24 6.24 -2.91 -0.02 1.22 16 32 H 0.23 -1.94 8.06 -2.91 -0.02 -1.97 16 33 H 0.19 0.74 7.39 -2.91 -0.02 0.71 16 34 H 0.18 1.92 7.39 -2.91 -0.02 1.90 16 35 H 0.17 2.08 8.06 -2.91 -0.02 2.05 16 36 H 0.16 3.03 8.06 -2.91 -0.02 3.01 16 37 H 0.11 4.70 7.65 -2.91 -0.02 4.68 16 Total: -1.00 -103.98 349.94 2.22 -101.76 By element: Atomic # 1 Polarization: 25.50 SS G_CDS: -1.82 Total: 23.68 kcal Atomic # 6 Polarization: 27.47 SS G_CDS: 4.35 Total: 31.82 kcal Atomic # 7 Polarization: -15.59 SS G_CDS: -4.37 Total: -19.97 kcal Atomic # 8 Polarization: -116.70 SS G_CDS: 0.56 Total: -116.14 kcal Atomic # 9 Polarization: -24.65 SS G_CDS: 3.50 Total: -21.15 kcal Total: -103.98 2.22 -101.76 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. REAL300013493716.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 342.732 kcal (2) G-P(sol) polarization free energy of solvation -103.983 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.749 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.223 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.760 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.972 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.53 seconds