Wall clock time and date at job start Fri Jan 17 2020 01:28:06 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.22290 * 1 3 3 O 1.22290 * 120.00679 * 2 1 4 4 C 1.47545 * 119.99269 * 180.02562 * 2 1 3 5 5 C 1.39690 * 120.16179 * 0.02562 * 4 2 1 6 6 C 1.37940 * 119.84339 * 179.97438 * 5 4 2 7 7 C 1.50699 * 119.92648 * 180.02562 * 6 5 4 8 8 N 1.46897 * 109.47434 * 89.99427 * 7 6 5 9 9 H 1.00901 * 109.47437 * 300.00880 * 8 7 6 10 10 H 1.00907 * 109.46649 * 60.00472 * 8 7 6 11 11 C 1.46891 * 109.47407 * 179.97438 * 8 7 6 12 12 C 1.50703 * 109.47354 * 180.02562 * 11 8 7 13 13 C 1.38368 * 119.87469 * 269.72576 * 12 11 8 14 14 C 1.37976 * 120.11764 * 179.76644 * 13 12 11 15 15 C 1.39392 * 119.87619 * 0.53001 * 14 13 12 16 Xx 1.57004 * 120.12083 * 179.70478 * 15 14 13 17 16 O 1.41996 * 120.00228 * 180.02562 * 16 15 14 18 17 O 1.42004 * 119.99925 * 0.02562 * 16 15 14 19 18 C 1.39382 * 119.75971 * 359.72726 * 15 14 13 20 19 C 1.37984 * 119.87633 * 359.97438 * 19 15 14 21 20 C 1.38365 * 120.15361 * 359.97438 * 6 5 4 22 21 C 1.38403 * 120.32259 * 359.74770 * 21 6 5 23 22 C 1.37900 * 120.15774 * 0.50672 * 22 21 6 24 23 C 1.50703 * 120.08133 * 179.76840 * 23 22 21 25 24 F 1.39905 * 109.47157 * 359.72510 * 24 23 22 26 25 F 1.39900 * 109.47159 * 239.72810 * 24 23 22 27 26 F 1.39897 * 109.47274 * 119.72501 * 24 23 22 28 27 H 1.08005 * 120.08363 * 359.95855 * 5 4 2 29 28 H 1.09001 * 109.47108 * 209.99870 * 7 6 5 30 29 H 1.09007 * 109.46871 * 329.99753 * 7 6 5 31 30 H 1.08995 * 109.47498 * 300.00750 * 11 8 7 32 31 H 1.09007 * 109.46808 * 60.00381 * 11 8 7 33 32 H 1.08000 * 119.94172 * 0.02562 * 13 12 11 34 33 H 1.08003 * 120.06351 * 180.24048 * 14 13 12 35 34 H 0.96693 * 114.00319 * 179.97438 * 17 16 15 36 35 H 0.96699 * 113.99722 * 179.97438 * 18 16 15 37 36 H 1.07998 * 120.06253 * 180.02562 * 19 15 14 38 37 H 1.07996 * 119.93760 * 180.02562 * 20 19 15 39 38 H 1.07998 * 119.83654 * 180.02562 * 21 6 5 40 39 H 1.08003 * 119.92128 * 180.25587 * 22 21 6 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 1.2229 0.0000 0.0000 3 8 1.8345 1.0590 0.0000 4 6 1.9605 -1.2779 -0.0006 5 6 1.2653 -2.4895 -0.0017 6 6 1.9614 -3.6803 -0.0027 7 6 1.2134 -4.9885 -0.0045 8 7 0.9707 -5.4121 -1.3900 9 1 0.4227 -4.7105 -1.8651 10 1 1.8530 -5.5286 -1.8655 11 6 0.2420 -6.6875 -1.3917 12 6 -0.0064 -7.1223 -2.8131 13 6 -1.1645 -6.7307 -3.4612 14 6 -1.3947 -7.1219 -4.7642 15 6 -0.4634 -7.9222 -5.4238 16 8 0.2273 -9.1921 -7.5735 17 8 -1.9079 -7.9715 -7.5736 18 6 0.6989 -8.3181 -4.7642 19 6 0.9220 -7.9160 -3.4633 20 6 3.3451 -3.6765 -0.0033 21 6 4.0406 -2.4799 -0.0080 22 6 3.3578 -1.2818 -0.0017 23 6 4.1169 0.0201 -0.0016 24 9 5.4913 -0.2414 -0.0021 25 9 3.7825 0.7548 1.1411 26 9 3.7816 0.7555 -1.1435 27 1 0.1852 -2.4940 -0.0014 28 1 1.8054 -5.7463 0.5087 29 1 0.2602 -4.8627 0.5092 30 1 0.8344 -7.4451 -0.8786 31 1 -0.7111 -6.5621 -0.8779 32 1 -1.8875 -6.1143 -2.9477 33 1 -2.2972 -6.8125 -5.2705 34 1 -0.0195 -9.4204 -8.4800 35 1 -1.9789 -8.2995 -8.4805 36 1 1.4240 -8.9378 -5.2708 37 1 1.8224 -8.2218 -2.9515 38 1 3.8850 -4.6119 -0.0045 39 1 5.1206 -2.4845 -0.0125 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018682738.mol2 40 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 01:28:06 Heat of formation + Delta-G solvation = -8.767671 kcal Electronic energy + Delta-G solvation = -30865.413348 eV Core-core repulsion = 25677.213114 eV Total energy + Delta-G solvation = -5188.200235 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 = 0.95 seconds Orbital eigenvalues (eV) -50.24652 -47.84343 -47.48482 -43.31683 -41.46332 -40.24022 -37.99545 -35.08694 -33.86029 -33.76879 -33.47731 -33.01998 -32.90425 -32.10119 -29.38064 -28.03570 -25.82146 -25.35188 -24.82395 -23.87591 -22.62734 -21.49964 -20.60224 -19.50023 -18.94313 -18.88653 -18.51043 -18.49317 -17.84233 -17.79781 -17.27591 -16.67996 -16.40945 -16.10624 -16.01502 -15.84705 -15.43231 -15.37996 -15.26540 -15.08430 -15.01763 -14.87750 -14.75333 -14.50630 -14.46169 -14.04917 -13.93364 -13.76377 -13.71816 -13.66245 -13.64217 -13.45757 -12.74264 -12.12616 -11.81797 -11.67140 -11.58836 -11.56796 -10.55316 -10.35441 -10.03537 -9.03497 -8.85777 -8.79696 -6.67224 -3.57348 -1.79413 -1.31483 -0.84096 -0.08859 -0.01244 0.96277 1.20553 1.48012 1.57547 1.96324 2.10459 2.15105 2.18217 2.30840 2.38415 2.41405 2.55352 2.61476 2.69096 2.87198 3.05477 3.25788 3.32872 3.41889 3.44321 3.47017 3.62844 3.66816 3.94285 4.00790 4.05605 4.07821 4.26221 4.30786 4.51170 4.58733 4.70049 4.80213 5.04549 5.32586 5.56357 6.07615 6.26566 9.06523 9.36810 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.506 3.494 3 O -0.643 6.643 4 C -0.079 4.079 5 C -0.062 4.062 6 C -0.164 4.164 7 C 0.051 3.949 8 N -0.512 5.512 9 H 0.433 0.567 10 H 0.428 0.572 11 C 0.047 3.953 12 C -0.160 4.160 13 C -0.049 4.049 14 C -0.106 4.106 15 C 0.325 3.675 16 O -0.641 6.641 17 O -0.635 6.635 18 C -0.107 4.107 19 C -0.052 4.052 20 C -0.107 4.107 21 C -0.089 4.089 22 C -0.118 4.118 23 C 0.518 3.482 24 F -0.197 7.197 25 F -0.156 7.156 26 F -0.158 7.158 27 H 0.146 0.854 28 H 0.140 0.860 29 H 0.142 0.858 30 H 0.147 0.853 31 H 0.149 0.851 32 H 0.172 0.828 33 H 0.180 0.820 34 H 0.345 0.655 35 H 0.346 0.654 36 H 0.179 0.821 37 H 0.170 0.830 38 H 0.134 0.866 39 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.404 -28.088 -0.586 28.097 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 -0.586 6.586 2 C 0.339 3.661 3 O -0.557 6.557 4 C -0.081 4.081 5 C -0.080 4.080 6 C -0.165 4.165 7 C -0.069 4.069 8 N -0.002 5.002 9 H 0.266 0.734 10 H 0.260 0.740 11 C -0.074 4.074 12 C -0.160 4.160 13 C -0.068 4.068 14 C -0.123 4.123 15 C 0.311 3.689 16 O -0.470 6.470 17 O -0.464 6.464 18 C -0.125 4.125 19 C -0.070 4.070 20 C -0.125 4.125 21 C -0.107 4.107 22 C -0.120 4.120 23 C 0.464 3.536 24 F -0.178 7.178 25 F -0.137 7.137 26 F -0.139 7.139 27 H 0.164 0.836 28 H 0.158 0.842 29 H 0.160 0.840 30 H 0.165 0.835 31 H 0.167 0.833 32 H 0.190 0.810 33 H 0.197 0.803 34 H 0.182 0.818 35 H 0.183 0.817 36 H 0.196 0.804 37 H 0.187 0.813 38 H 0.152 0.848 39 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -0.459 -27.421 1.064 27.446 hybrid contribution 0.078 -0.585 -2.424 2.495 sum -0.381 -28.006 -1.361 28.042 Atomic orbital electron populations 1.90798 1.16363 1.89548 1.61844 1.16745 0.86440 0.84356 0.78573 1.90931 1.72965 1.32171 1.59592 1.23331 0.92657 1.01737 0.90421 1.21431 1.01155 0.90030 0.95411 1.19473 0.94148 0.92378 1.10504 1.22607 1.06815 0.98388 0.79124 1.44722 1.19991 1.16904 1.18603 0.73449 0.73984 1.22499 1.03261 0.85411 0.96276 1.19909 0.97271 1.03556 0.95289 1.21247 0.96853 0.98260 0.90406 1.21725 1.02117 0.96048 0.92439 1.29061 0.93019 0.93374 0.53417 1.93427 1.44731 1.76288 1.32584 1.93432 1.44261 1.76114 1.32616 1.21685 0.97057 1.01246 0.92495 1.21172 0.99853 0.95531 0.90478 1.20929 0.92479 0.98242 1.00867 1.21082 1.01240 0.90964 0.97390 1.20759 0.95191 0.93268 1.02792 1.17765 0.75194 0.84802 0.75868 1.93115 1.34061 1.94135 1.96532 1.93252 1.91834 1.78624 1.50029 1.93243 1.91832 1.78652 1.50135 0.83602 0.84211 0.83977 0.83476 0.83324 0.81040 0.80257 0.81830 0.81743 0.80366 0.81280 0.84789 0.83833 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.67 -12.75 17.24 -20.53 -0.35 -13.10 16 2 C 0.51 8.33 7.82 34.53 0.27 8.60 16 3 O -0.64 -13.12 12.18 -20.53 -0.25 -13.37 16 4 C -0.08 -0.57 5.85 -105.00 -0.61 -1.18 16 5 C -0.06 0.08 9.25 -39.15 -0.36 -0.28 16 6 C -0.16 1.50 5.35 -104.68 -0.56 0.94 16 7 C 0.05 -0.94 5.49 -4.98 -0.03 -0.97 16 8 N -0.51 11.52 1.74 -116.34 -0.20 11.32 16 9 H 0.43 -9.69 8.66 -39.29 -0.34 -10.03 16 10 H 0.43 -10.29 8.66 -39.29 -0.34 -10.63 16 11 C 0.05 -1.08 5.50 -4.98 -0.03 -1.11 16 12 C -0.16 2.96 5.36 -104.53 -0.56 2.40 16 13 C -0.05 0.77 9.68 -39.63 -0.38 0.39 16 14 C -0.11 1.09 9.75 -39.25 -0.38 0.71 16 15 C 0.32 -2.27 9.80 -38.73 -0.38 -2.65 16 16 O -0.64 -1.42 17.25 -57.73 -1.00 -2.42 16 17 O -0.64 -1.54 17.25 -57.73 -1.00 -2.53 16 18 C -0.11 1.16 9.75 -39.25 -0.38 0.78 16 19 C -0.05 0.86 9.68 -39.63 -0.38 0.47 16 20 C -0.11 0.78 9.69 -39.47 -0.38 0.40 16 21 C -0.09 0.08 9.42 -39.64 -0.37 -0.29 16 22 C -0.12 -0.65 5.40 -104.18 -0.56 -1.21 16 23 C 0.52 4.98 2.78 36.01 0.10 5.08 16 24 F -0.20 -1.31 15.98 2.25 0.04 -1.28 16 25 F -0.16 -2.06 15.01 2.25 0.03 -2.02 16 26 F -0.16 -1.99 15.01 2.25 0.03 -1.96 16 27 H 0.15 -0.30 7.65 -52.48 -0.40 -0.70 16 28 H 0.14 -2.92 8.08 -51.93 -0.42 -3.34 16 29 H 0.14 -2.70 8.08 -51.93 -0.42 -3.12 16 30 H 0.15 -3.65 8.08 -51.93 -0.42 -4.07 16 31 H 0.15 -3.57 8.08 -51.93 -0.42 -3.99 16 32 H 0.17 -3.16 8.06 -52.49 -0.42 -3.58 16 33 H 0.18 -1.58 7.77 -52.48 -0.41 -1.99 16 34 H 0.35 0.06 8.90 45.56 0.41 0.46 16 35 H 0.35 0.10 8.90 45.56 0.41 0.50 16 36 H 0.18 -1.71 7.77 -52.49 -0.41 -2.12 16 37 H 0.17 -3.36 8.06 -52.49 -0.42 -3.78 16 38 H 0.13 -1.62 8.06 -52.49 -0.42 -2.04 16 39 H 0.14 -0.29 7.15 -52.48 -0.38 -0.67 16 LS Contribution 354.20 15.07 5.34 5.34 Total: 0.00 -50.26 354.20 -6.78 -57.04 By element: Atomic # 1 Polarization: -44.68 SS G_CDS: -4.41 Total: -49.09 kcal Atomic # 6 Polarization: 17.08 SS G_CDS: -5.01 Total: 12.07 kcal Atomic # 7 Polarization: 11.52 SS G_CDS: -0.20 Total: 11.32 kcal Atomic # 8 Polarization: -28.82 SS G_CDS: -2.60 Total: -31.42 kcal Atomic # 9 Polarization: -5.36 SS G_CDS: 0.10 Total: -5.26 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -50.26 -6.78 -57.04 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. REAL300018682738.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 48.271 kcal (2) G-P(sol) polarization free energy of solvation -50.261 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -1.990 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.778 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.038 kcal (6) G-S(sol) free energy of system = (1) + (5) -8.768 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds