Wall clock time and date at job start Thu Jan 16 2020 22:59:40 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 O 2 2 C 1.21918 * 1 3 3 O 1.21924 * 119.99728 * 2 1 4 4 C 1.50694 * 120.00127 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 150.00181 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 269.99673 * 4 2 1 19 18 C 1.38216 * 120.00274 * 279.73179 * 18 4 2 20 19 C 1.38262 * 120.00133 * 179.78529 * 19 18 4 21 20 C 1.38209 * 119.99501 * 0.46222 * 20 19 18 22 21 C 1.38256 * 120.00550 * 359.76653 * 21 20 19 23 22 C 1.50705 * 120.00302 * 179.97438 * 22 21 20 24 23 F 1.39898 * 109.47167 * 270.02298 * 23 22 21 25 24 F 1.39897 * 109.46665 * 30.02616 * 23 22 21 26 25 F 1.39900 * 109.47104 * 150.02350 * 23 22 21 27 26 C 1.38212 * 119.99741 * 0.02687 * 22 21 20 28 27 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 29 28 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 30 29 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 31 30 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 32 31 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 33 32 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 34 33 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 35 34 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 36 35 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 37 36 H 1.07995 * 119.99939 * 359.97438 * 19 18 4 38 37 H 1.07998 * 120.00184 * 180.25101 * 20 19 18 39 38 H 1.08003 * 119.99499 * 179.79263 * 21 20 19 40 39 H 1.07998 * 120.00010 * 179.97438 * 27 22 21 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 1.9727 -1.3050 -0.0006 5 7 3.2563 -1.1290 -0.6930 6 1 3.7960 -1.9787 -0.6222 7 1 3.7668 -0.3699 -0.2673 8 6 3.0111 -0.8213 -2.1083 9 6 4.3278 -0.6401 -2.8185 10 6 4.9519 -1.7287 -3.4018 11 6 6.1573 -1.5684 -4.0537 12 6 6.7466 -0.3072 -4.1236 13 8 8.7609 -1.2337 -5.4634 14 8 8.7162 1.1677 -4.9335 15 6 6.1164 0.7849 -3.5292 16 6 4.9088 0.6140 -2.8840 17 6 2.2239 -1.7407 1.4200 18 6 3.2655 -1.1854 2.1392 19 6 3.4932 -1.5819 3.4441 20 6 2.6853 -2.5404 4.0260 21 6 1.6464 -3.0993 3.3050 22 6 0.7658 -4.1449 3.9394 23 9 1.3038 -5.4143 3.7019 24 9 0.6935 -3.9195 5.3182 25 9 -0.5175 -4.0715 3.3870 26 6 1.4161 -2.6999 2.0021 27 1 1.3838 -2.0645 -0.5147 28 1 2.4281 0.0966 -2.1848 29 1 2.4596 -1.6413 -2.5681 30 1 4.4942 -2.7054 -3.3474 31 1 6.6437 -2.4188 -4.5082 32 1 9.5995 -1.0195 -5.8944 33 1 9.5586 1.1845 -5.4081 34 1 6.5706 1.7635 -3.5768 35 1 4.4177 1.4601 -2.4263 36 1 3.8995 -0.4396 1.6830 37 1 4.3045 -1.1451 4.0074 38 1 2.8653 -2.8526 5.0441 39 1 0.6048 -3.1367 1.4387 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018048555.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:59:40 Heat of formation + Delta-G solvation = -57.010087 kcal Electronic energy + Delta-G solvation = -31105.937442 eV Core-core repulsion = 25915.645259 eV Total energy + Delta-G solvation = -5190.292183 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 1.11 seconds Orbital eigenvalues (eV) -51.24757 -48.77995 -48.71334 -42.68432 -41.03662 -39.89935 -38.71193 -35.22216 -34.36345 -33.21236 -32.95508 -32.94071 -32.59865 -32.33340 -28.41118 -27.36343 -26.79024 -24.44083 -23.82071 -23.13666 -22.70803 -21.18908 -19.74633 -19.62840 -19.57211 -19.42466 -18.40692 -17.67435 -17.42403 -16.99340 -16.73695 -16.42442 -16.27401 -16.14915 -15.84485 -15.71011 -15.62567 -15.45618 -15.31624 -15.27992 -15.17518 -15.01801 -14.99463 -14.87337 -14.79149 -14.51315 -14.05502 -13.93414 -13.70904 -13.63967 -13.51597 -12.68980 -12.55083 -12.35240 -11.39237 -11.28459 -10.94859 -10.79714 -10.70331 -10.60280 -10.43522 -10.33411 -10.28204 -9.67346 -6.66174 -2.91676 -0.97597 -0.43772 -0.30412 -0.01991 0.96402 1.56920 1.82617 2.16705 2.44502 2.61292 2.64730 2.72033 2.88386 2.99688 3.05993 3.13431 3.23920 3.32266 3.36169 3.50156 3.68010 3.74900 3.82572 3.92786 3.95792 4.16064 4.21042 4.25274 4.30180 4.42159 4.47059 4.50998 4.54240 4.63185 4.72335 4.82629 4.97848 4.99771 5.06324 5.14908 5.56784 6.30271 6.48445 7.82908 7.97472 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.483 3.517 3 O -0.692 6.692 4 C 0.039 3.961 5 N -0.472 5.472 6 H 0.449 0.551 7 H 0.435 0.565 8 C 0.051 3.949 9 C -0.104 4.104 10 C -0.006 4.006 11 C -0.108 4.108 12 C 0.334 3.666 13 O -0.739 6.739 14 O -0.750 6.750 15 C -0.115 4.115 16 C -0.024 4.024 17 C -0.112 4.112 18 C -0.078 4.078 19 C -0.110 4.110 20 C -0.067 4.067 21 C -0.192 4.192 22 C 0.505 3.495 23 F -0.178 7.178 24 F -0.183 7.183 25 F -0.184 7.184 26 C -0.051 4.051 27 H 0.177 0.823 28 H 0.130 0.870 29 H 0.191 0.809 30 H 0.237 0.763 31 H 0.181 0.819 32 H 0.335 0.665 33 H 0.334 0.666 34 H 0.168 0.832 35 H 0.199 0.801 36 H 0.166 0.834 37 H 0.166 0.834 38 H 0.147 0.853 39 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.077 -8.685 -0.015 9.595 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 -0.619 6.619 2 C 0.317 3.683 3 O -0.609 6.609 4 C -0.068 4.068 5 N 0.031 4.969 6 H 0.286 0.714 7 H 0.271 0.729 8 C -0.071 4.071 9 C -0.105 4.105 10 C -0.023 4.023 11 C -0.126 4.126 12 C 0.328 3.672 13 O -0.571 6.571 14 O -0.582 6.582 15 C -0.133 4.133 16 C -0.042 4.042 17 C -0.113 4.113 18 C -0.096 4.096 19 C -0.128 4.128 20 C -0.085 4.085 21 C -0.193 4.193 22 C 0.451 3.549 23 F -0.159 7.159 24 F -0.164 7.164 25 F -0.165 7.165 26 C -0.070 4.070 27 H 0.195 0.805 28 H 0.148 0.852 29 H 0.208 0.792 30 H 0.253 0.747 31 H 0.198 0.802 32 H 0.170 0.830 33 H 0.168 0.832 34 H 0.186 0.814 35 H 0.216 0.784 36 H 0.184 0.816 37 H 0.184 0.816 38 H 0.164 0.836 39 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges 2.171 -8.506 0.598 8.799 hybrid contribution 2.447 0.351 -0.809 2.601 sum 4.618 -8.155 -0.211 9.374 Atomic orbital electron populations 1.90908 1.19812 1.89695 1.61503 1.18498 0.86332 0.86664 0.76790 1.90822 1.73154 1.34377 1.62503 1.23091 0.85202 1.06268 0.92248 1.43832 1.16096 1.22199 1.14775 0.71415 0.72948 1.22541 0.95212 1.12025 0.77332 1.20115 0.96020 0.93310 1.01038 1.21891 0.87025 1.02592 0.90779 1.22135 0.94694 0.95406 1.00332 1.29103 0.50474 0.96034 0.91570 1.93360 1.41777 1.41092 1.80905 1.93386 1.41426 1.43756 1.79618 1.21919 0.94054 1.00737 0.96560 1.21701 0.87954 1.00385 0.94116 1.19237 0.98416 0.98369 0.95277 1.21588 0.96401 0.96735 0.94878 1.21496 1.00109 0.95949 0.95234 1.21366 0.92020 0.94647 1.00515 1.19969 1.00515 1.01537 0.97322 1.18504 0.78865 0.81369 0.76205 1.93231 1.85772 1.42748 1.94133 1.93194 1.96357 1.94572 1.32309 1.93211 1.41651 1.96346 1.85314 1.20872 0.97930 0.94903 0.93271 0.80531 0.85221 0.79193 0.74707 0.80183 0.82973 0.83159 0.81438 0.78412 0.81625 0.81603 0.83566 0.83544 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 O -0.71 -15.49 18.00 19.06 0.34 -15.15 16 2 C 0.48 2.97 6.08 71.23 0.43 3.41 16 3 O -0.69 -7.45 16.46 19.04 0.31 -7.13 16 4 C 0.04 -0.62 2.52 43.42 0.11 -0.51 16 5 N -0.47 14.96 1.27 -503.39 -0.64 14.32 16 6 H 0.45 -19.29 8.59 -89.69 -0.77 -20.06 16 7 H 0.43 -13.65 6.47 -89.70 -0.58 -14.23 16 8 C 0.05 -1.61 5.21 85.56 0.45 -1.17 16 9 C -0.10 3.19 5.36 -19.80 -0.11 3.09 16 10 C -0.01 0.18 9.68 22.24 0.22 0.40 16 11 C -0.11 1.96 9.75 22.48 0.22 2.18 16 12 C 0.33 -2.38 9.80 22.82 0.22 -2.16 16 13 O -0.74 -11.73 17.25 -127.47 -2.20 -13.93 16 14 O -0.75 -13.31 17.25 -127.47 -2.20 -15.51 16 15 C -0.12 1.56 9.75 22.48 0.22 1.78 16 16 C -0.02 0.57 9.68 22.24 0.22 0.78 16 17 C -0.11 1.37 4.83 -19.87 -0.10 1.28 16 18 C -0.08 1.15 9.30 22.27 0.21 1.36 16 19 C -0.11 1.33 10.05 22.27 0.22 1.55 16 20 C -0.07 0.49 9.40 22.27 0.21 0.70 16 21 C -0.19 0.78 5.45 -19.86 -0.11 0.67 16 22 C 0.50 0.11 3.36 71.24 0.24 0.35 16 23 F -0.18 -0.04 17.30 44.97 0.78 0.74 16 24 F -0.18 -0.47 16.46 44.97 0.74 0.27 16 25 F -0.18 -0.64 16.46 44.97 0.74 0.10 16 26 C -0.05 0.35 9.02 22.27 0.20 0.55 16 27 H 0.18 -3.80 7.95 -2.39 -0.02 -3.81 16 28 H 0.13 -3.01 6.67 -2.39 -0.02 -3.03 16 29 H 0.19 -7.51 8.05 -2.39 -0.02 -7.52 16 30 H 0.24 -9.83 8.06 -2.91 -0.02 -9.86 16 31 H 0.18 -2.81 7.77 -2.91 -0.02 -2.84 16 32 H 0.34 4.55 8.90 -74.06 -0.66 3.89 16 33 H 0.33 5.00 8.90 -74.05 -0.66 4.34 16 34 H 0.17 -1.51 7.77 -2.91 -0.02 -1.54 16 35 H 0.20 -5.13 8.06 -2.90 -0.02 -5.15 16 36 H 0.17 -3.63 6.73 -2.91 -0.02 -3.65 16 37 H 0.17 -2.75 8.06 -2.91 -0.02 -2.77 16 38 H 0.15 -1.26 7.60 -2.91 -0.02 -1.29 16 39 H 0.15 -1.12 7.58 -2.91 -0.02 -1.14 16 Total: 0.00 -88.53 356.91 -2.17 -90.70 By element: Atomic # 1 Polarization: -65.76 SS G_CDS: -2.90 Total: -68.66 kcal Atomic # 6 Polarization: 11.41 SS G_CDS: 2.85 Total: 14.26 kcal Atomic # 7 Polarization: 14.96 SS G_CDS: -0.64 Total: 14.32 kcal Atomic # 8 Polarization: -47.98 SS G_CDS: -3.74 Total: -51.72 kcal Atomic # 9 Polarization: -1.15 SS G_CDS: 2.26 Total: 1.11 kcal Total: -88.53 -2.17 -90.70 kcal The number of atoms in the molecule is 39 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. REAL300018048555.mol2 40 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 33.691 kcal (2) G-P(sol) polarization free energy of solvation -88.526 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -54.836 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.174 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.701 kcal (6) G-S(sol) free energy of system = (1) + (5) -57.010 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds