Wall clock time and date at job start Mon Jan 13 2020 18:26:53 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 1.53003 * 1 3 3 C 1.52999 * 109.46716 * 2 1 4 4 C 1.52996 * 109.47204 * 120.00091 * 2 1 3 5 5 C 1.53004 * 109.47353 * 65.00113 * 4 2 1 6 6 N 1.46497 * 109.46616 * 64.99474 * 5 4 2 7 7 C 1.34778 * 119.99854 * 204.99879 * 6 5 4 8 8 O 1.21569 * 120.00218 * 0.02562 * 7 6 5 9 9 C 1.47721 * 119.99914 * 180.02562 * 7 6 5 10 10 C 1.39276 * 120.10962 * 359.97438 * 9 7 6 11 11 C 1.39154 * 119.75967 * 180.02562 * 10 9 7 12 Xx 1.56994 * 120.01395 * 180.02562 * 11 10 9 13 12 O 1.42006 * 120.00377 * 359.97438 * 12 11 10 14 13 O 1.42006 * 119.99938 * 179.97438 * 12 11 10 15 14 C 1.39616 * 119.96925 * 359.97438 * 11 10 9 16 15 C 1.37901 * 120.21732 * 0.02562 * 15 11 10 17 16 C 1.38481 * 120.24352 * 359.97438 * 16 15 11 18 17 F 1.35103 * 119.98506 * 180.27872 * 17 16 15 19 18 C 1.50689 * 109.47368 * 184.99736 * 5 4 2 20 19 N 1.32110 * 126.53967 * 284.69109 * 19 5 4 21 20 N 1.28933 * 107.64307 * 179.87273 * 20 19 5 22 21 N 1.28783 * 108.89629 * 0.39270 * 21 20 19 23 22 N 1.28939 * 108.89022 * 359.75380 * 22 21 20 24 23 H 1.09004 * 109.46848 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.47158 * 299.99657 * 1 2 3 26 25 H 1.08992 * 109.47802 * 59.99902 * 1 2 3 27 26 H 1.08992 * 109.46878 * 240.00174 * 2 1 3 28 27 H 1.08997 * 109.47250 * 179.97438 * 3 2 1 29 28 H 1.08994 * 109.47666 * 300.00095 * 3 2 1 30 29 H 1.09000 * 109.47027 * 60.00263 * 3 2 1 31 30 H 1.08999 * 109.47320 * 305.00218 * 4 2 1 32 31 H 1.09000 * 109.46832 * 185.00341 * 4 2 1 33 32 H 1.08998 * 109.46917 * 304.99909 * 5 4 2 34 33 H 0.97000 * 120.00313 * 25.00647 * 6 5 4 35 34 H 1.08002 * 120.12092 * 359.97438 * 10 9 7 36 35 H 0.96698 * 114.00186 * 180.02562 * 13 12 11 37 36 H 0.96696 * 113.99580 * 179.97438 * 14 12 11 38 37 H 1.08002 * 119.89119 * 180.02562 * 15 11 10 39 38 H 1.07996 * 119.87642 * 179.97438 * 16 15 11 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0400 -0.7212 1.2492 5 6 1.6353 -2.1955 1.1879 6 7 2.3148 -2.8419 0.0625 7 6 1.7791 -3.9394 -0.5077 8 8 0.7318 -4.3926 -0.0884 9 6 2.4644 -4.5915 -1.6422 10 6 3.6641 -4.0740 -2.1248 11 6 4.3032 -4.6938 -3.1942 12 8 6.2274 -2.9599 -3.1476 13 8 6.3083 -4.7489 -4.8335 14 6 3.7415 -5.8306 -3.7786 15 6 2.5537 -6.3421 -3.2999 16 6 1.9100 -5.7324 -2.2361 17 9 0.7495 -6.2412 -1.7677 18 6 2.0295 -2.8784 2.4721 19 7 3.2496 -3.2370 2.8299 20 7 3.1700 -3.7866 3.9935 21 7 1.9384 -3.7900 4.3697 22 7 1.2201 -3.2379 3.4523 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 -0.3634 0.5138 -0.8899 26 1 1.8933 -0.5138 -0.8899 27 1 3.1299 1.4426 0.0005 28 1 1.6766 1.9564 -0.8899 29 1 1.6766 1.9563 0.8900 30 1 1.6054 -0.2618 2.1369 31 1 3.1264 -0.6442 1.2951 32 1 0.5564 -2.2707 1.0527 33 1 3.1502 -2.4802 -0.2723 34 1 4.0962 -3.1943 -1.6712 35 1 7.0591 -2.6792 -3.5530 36 1 7.1334 -4.3211 -5.1003 37 1 4.2389 -6.3109 -4.6082 38 1 2.1239 -7.2214 -3.7563 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 No. of singly occupied orbitals= 1 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019719059.mol2 39 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 18:26:53 Heat of formation + Delta-G solvation = 64.673778 kcal Electronic energy + Delta-G solvation = -27745.486862 eV Core-core repulsion = 23387.164429 eV Total energy + Delta-G solvation = -4358.322433 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.138 amu Computer time = 0.91 seconds Orbital eigenvalues (eV) -50.41258 -43.41740 -41.67168 -40.04465 -38.26300 -35.52321 -33.73268 -33.24590 -32.90536 -32.65863 -32.04605 -31.70959 -29.64541 -28.02777 -26.08374 -25.01902 -23.94341 -23.02156 -22.11956 -21.46361 -20.88146 -19.60280 -18.55795 -18.14153 -17.36003 -17.00333 -16.78675 -16.44878 -16.17357 -15.97026 -15.84102 -15.56206 -15.29452 -15.18623 -15.05101 -14.86491 -14.78396 -14.22734 -14.12409 -13.58978 -13.37217 -13.22865 -13.04130 -12.67882 -12.40990 -11.82749 -11.65967 -11.59445 -11.43682 -11.39234 -11.37477 -11.29549 -11.07908 -10.71150 -10.70211 -10.68656 -10.41181 -10.21840 -9.95971 -6.58296 -3.16817 -1.16274 -0.85833 1.14050 1.57287 1.94683 2.12743 2.20652 2.36368 2.58955 2.83139 3.01755 3.27592 3.47303 3.65585 3.79975 3.91895 4.03855 4.07618 4.14352 4.20685 4.27352 4.41994 4.51408 4.67279 4.72984 4.82193 4.84990 4.92461 5.01404 5.06397 5.08695 5.26281 5.35392 5.46627 5.49885 5.61189 5.87023 6.17931 6.27444 6.38879 6.57712 6.84328 9.00123 Molecular weight = 309.14amu Principal moments of inertia in cm(-1) A = 0.010701 B = 0.005117 C = 0.004530 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2615.946948 B = 5470.995261 C = 6179.158117 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.088 4.088 3 C -0.142 4.142 4 C -0.105 4.105 5 C 0.267 3.733 6 N -0.689 5.689 7 C 0.557 3.443 8 O -0.546 6.546 9 C -0.134 4.134 10 C -0.045 4.045 11 C 0.307 3.693 12 O -0.718 6.718 13 O -0.706 6.706 14 C -0.025 4.025 15 C -0.073 4.073 16 C 0.173 3.827 17 F -0.101 7.101 18 C 0.054 3.946 19 N -0.389 5.389 20 N -0.220 5.220 21 N -0.221 5.221 22 N -0.403 5.403 23 H 0.041 0.959 24 H 0.053 0.947 25 H 0.074 0.926 26 H 0.081 0.919 27 H 0.057 0.943 28 H 0.072 0.928 29 H 0.053 0.947 30 H 0.067 0.933 31 H 0.071 0.929 32 H 0.095 0.905 33 H 0.412 0.588 34 H 0.181 0.819 35 H 0.339 0.661 36 H 0.341 0.659 37 H 0.217 0.783 38 H 0.243 0.757 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.825 0.691 -21.992 22.078 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 -0.207 4.207 2 C -0.107 4.107 3 C -0.200 4.200 4 C -0.144 4.144 5 C 0.159 3.841 6 N -0.341 5.341 7 C 0.343 3.657 8 O -0.424 6.424 9 C -0.138 4.138 10 C -0.063 4.063 11 C 0.298 3.702 12 O -0.549 6.549 13 O -0.537 6.537 14 C -0.042 4.042 15 C -0.091 4.091 16 C 0.152 3.848 17 F -0.079 7.079 18 C -0.230 4.230 19 N -0.253 5.253 20 N -0.212 5.212 21 N -0.213 5.213 22 N -0.267 5.267 23 H 0.060 0.940 24 H 0.073 0.927 25 H 0.093 0.907 26 H 0.099 0.901 27 H 0.076 0.924 28 H 0.091 0.909 29 H 0.072 0.928 30 H 0.085 0.915 31 H 0.090 0.910 32 H 0.113 0.887 33 H 0.250 0.750 34 H 0.198 0.802 35 H 0.175 0.825 36 H 0.177 0.823 37 H 0.233 0.767 38 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges -3.637 -0.679 -20.150 20.487 hybrid contribution 2.175 1.349 -0.546 2.617 sum -1.461 0.669 -20.696 20.758 Atomic orbital electron populations 1.21901 0.94899 1.01319 1.02562 1.21106 0.96277 0.96935 0.96358 1.21799 1.01162 0.94524 1.02478 1.21845 1.01868 0.90583 1.00070 1.18820 0.97012 0.90955 0.77348 1.45724 1.27094 1.28516 1.32732 1.18001 0.84667 0.80658 0.82368 1.90913 1.24018 1.63536 1.63961 1.19684 0.94620 0.99442 1.00064 1.21307 0.90228 1.02061 0.92687 1.28272 0.55558 0.92123 0.94236 1.93452 1.43204 1.57923 1.60286 1.93408 1.43654 1.55057 1.61594 1.21972 0.91746 0.89574 1.00949 1.21608 0.90693 1.02371 0.94382 1.18363 0.82986 0.90483 0.92956 1.91704 1.44235 1.84900 1.87023 1.26394 0.88384 1.07692 1.00550 1.74497 1.24298 1.17972 1.08573 1.77880 1.15265 1.20679 1.07414 1.77912 0.98679 1.20655 1.24084 1.74579 1.32071 1.17768 1.02274 0.94038 0.92738 0.90665 0.90089 0.92417 0.90888 0.92823 0.91475 0.91004 0.88693 0.74960 0.80159 0.82503 0.82304 0.76681 0.74131 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.15 -3.46 8.96 71.98 0.64 -2.82 16 2 C -0.09 -2.05 2.86 -10.79 -0.03 -2.08 16 3 C -0.14 -2.75 9.19 71.98 0.66 -2.09 16 4 C -0.10 -3.34 4.20 30.59 0.13 -3.21 16 5 C 0.27 10.59 2.38 44.24 0.11 10.69 16 6 N -0.69 -22.76 4.38 -449.11 -1.97 -24.73 16 7 C 0.56 18.64 7.73 86.75 0.67 19.31 16 8 O -0.55 -23.15 14.99 -3.93 -0.06 -23.21 16 9 C -0.13 -3.04 5.87 -20.08 -0.12 -3.16 16 10 C -0.04 -0.89 9.24 22.74 0.21 -0.68 16 11 C 0.31 5.75 9.79 22.82 0.22 5.98 16 12 O -0.72 -24.61 17.23 -127.47 -2.20 -26.80 16 13 O -0.71 -21.38 17.23 -127.47 -2.20 -23.58 16 14 C -0.03 -0.22 9.74 22.52 0.22 0.00 16 15 C -0.07 -0.45 10.00 22.25 0.22 -0.23 16 16 C 0.17 2.99 7.29 22.77 0.17 3.15 16 17 F -0.10 -2.38 15.54 44.97 0.70 -1.68 16 18 C 0.05 2.91 7.16 138.58 0.99 3.91 16 19 N -0.39 -22.72 12.43 -51.30 -0.64 -23.35 16 20 N -0.22 -14.09 13.47 37.02 0.50 -13.59 16 21 N -0.22 -14.39 13.47 37.02 0.50 -13.89 16 22 N -0.40 -24.76 12.43 -51.30 -0.64 -25.39 16 23 H 0.04 1.11 6.46 -2.38 -0.02 1.09 16 24 H 0.05 1.28 8.14 -2.39 -0.02 1.26 16 25 H 0.07 1.39 8.14 -2.39 -0.02 1.37 16 26 H 0.08 1.71 7.62 -2.39 -0.02 1.69 16 27 H 0.06 1.10 8.14 -2.39 -0.02 1.08 16 28 H 0.07 1.15 8.14 -2.39 -0.02 1.13 16 29 H 0.05 1.06 8.14 -2.39 -0.02 1.04 16 30 H 0.07 2.33 8.14 -2.39 -0.02 2.31 16 31 H 0.07 2.31 8.14 -2.39 -0.02 2.29 16 32 H 0.10 3.96 5.78 -2.39 -0.01 3.95 16 33 H 0.41 11.24 6.63 -92.71 -0.61 10.62 16 34 H 0.18 3.80 6.10 -2.91 -0.02 3.78 16 35 H 0.34 9.91 8.90 -74.06 -0.66 9.25 16 36 H 0.34 8.93 8.90 -74.06 -0.66 8.27 16 37 H 0.22 1.00 7.76 -2.91 -0.02 0.98 16 38 H 0.24 -0.89 8.06 -2.91 -0.02 -0.92 16 Total: -1.00 -94.19 338.78 -4.09 -98.28 By element: Atomic # 1 Polarization: 51.37 SS G_CDS: -2.18 Total: 49.19 kcal Atomic # 6 Polarization: 24.67 SS G_CDS: 4.09 Total: 28.76 kcal Atomic # 7 Polarization: -98.71 SS G_CDS: -2.25 Total: -100.95 kcal Atomic # 8 Polarization: -69.15 SS G_CDS: -4.45 Total: -73.60 kcal Atomic # 9 Polarization: -2.38 SS G_CDS: 0.70 Total: -1.68 kcal Total: -94.19 -4.09 -98.28 kcal The number of atoms in the molecule is 38 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. REAL300019719059.mol2 39 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 162.950 kcal (2) G-P(sol) polarization free energy of solvation -94.191 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 68.759 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.085 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.276 kcal (6) G-S(sol) free energy of system = (1) + (5) 64.674 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.91 seconds