Wall clock time and date at job start Mon Jan 13 2020 18:06:19 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 1.52996 * 1 3 3 C 1.50701 * 110.52315 * 2 1 4 4 O 1.21920 * 119.99848 * 356.80716 * 3 2 1 5 5 O 1.21923 * 120.00278 * 176.80836 * 3 2 1 6 6 C 1.56202 * 110.58397 * 237.04709 * 2 1 3 7 7 H 1.08999 * 116.28431 * 44.59009 * 6 2 1 8 8 C 1.53357 * 104.07456 * 173.92891 * 6 2 1 9 9 C 1.31797 * 108.42702 * 70.08969 * 8 6 2 10 10 C 1.53366 * 108.42115 * 359.97438 * 9 8 6 11 11 H 1.08998 * 116.33126 * 159.73148 * 10 9 8 12 12 C 1.57251 * 100.39636 * 277.77622 * 6 2 1 13 13 C 1.54843 * 110.58059 * 122.78495 * 2 1 3 14 14 H 1.08998 * 111.58389 * 0.80118 * 13 2 1 15 15 C 1.50697 * 109.71619 * 237.96523 * 13 2 1 16 16 O 1.21290 * 120.00007 * 251.14767 * 15 13 2 17 17 N 1.34771 * 120.00033 * 71.14446 * 15 13 2 18 18 C 1.39932 * 120.00365 * 184.11297 * 17 15 13 19 19 C 1.38853 * 120.06966 * 145.06271 * 18 17 15 20 20 C 1.38126 * 119.92654 * 180.02562 * 19 18 17 21 21 C 1.38261 * 120.07358 * 0.02845 * 20 19 18 22 22 C 1.38306 * 120.14057 * 359.97438 * 21 20 19 23 Xx 1.80997 * 119.96686 * 180.02562 * 22 21 20 24 23 F 9.12062 * 136.46134 * 78.06918 * 2 1 3 25 24 F 1.61008 * 89.99921 * 314.99595 * 23 22 21 26 25 F 1.60994 * 90.00126 * 134.99933 * 23 22 21 27 26 F 1.60995 * 89.99897 * 44.99789 * 23 22 21 28 27 F 1.61004 * 90.00019 * 224.99816 * 23 22 21 29 28 C 1.38095 * 120.06522 * 359.67539 * 22 21 20 30 29 H 1.08995 * 109.47530 * 297.21489 * 1 2 3 31 30 H 1.09001 * 109.46694 * 57.21838 * 1 2 3 32 31 H 1.08998 * 109.47450 * 177.21142 * 1 2 3 33 32 H 1.07995 * 125.79145 * 250.08150 * 8 6 2 34 33 H 1.07994 * 125.79063 * 179.97438 * 9 8 6 35 34 H 1.08997 * 113.34372 * 58.27552 * 12 6 2 36 35 H 1.09001 * 112.37394 * 186.71090 * 12 6 2 37 36 H 0.97007 * 120.00054 * 4.11873 * 17 15 13 38 37 H 1.07996 * 120.03886 * 359.97438 * 19 18 17 39 38 H 1.08004 * 119.96524 * 180.02562 * 20 19 18 40 39 H 1.08005 * 119.93239 * 179.97438 * 21 20 19 41 40 H 1.08003 * 120.03205 * 179.97438 * 29 22 21 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 2.0583 1.4114 0.0000 4 8 1.2847 2.3519 -0.0588 5 8 3.2594 1.6127 0.0588 6 6 2.0791 -0.7954 -1.2270 7 1 1.5973 -0.5986 -2.1847 8 6 3.5950 -0.5704 -1.1692 9 6 4.0744 -1.2273 -0.1320 10 6 2.9109 -1.9349 0.5734 11 1 3.1747 -2.7712 1.2208 12 6 1.9830 -2.2659 -0.6781 13 6 2.0743 -0.7849 1.2187 14 1 1.2664 -1.1930 1.8261 15 6 2.9574 0.1116 2.0476 16 8 4.1572 -0.0656 2.0635 17 7 2.4142 1.1104 2.7713 18 6 3.2402 1.9960 3.4723 19 6 2.8816 3.3316 3.5963 20 6 3.6994 4.2033 4.2885 21 6 4.8743 3.7473 4.8572 22 6 5.2344 2.4175 4.7354 23 9 8.1416 1.2988 6.1470 24 9 7.5483 3.1138 4.9064 25 9 5.9980 0.5372 6.0580 26 9 6.4299 2.6348 6.8310 27 9 7.1164 1.0161 4.1334 28 6 4.4175 1.5395 4.0508 29 1 -0.3634 0.4699 0.9138 30 1 -0.3633 0.5564 -0.8640 31 1 -0.3634 -1.0264 -0.0500 32 1 4.1720 0.0251 -1.8611 33 1 5.1107 -1.2615 0.1699 34 1 0.9730 -2.5522 -0.3848 35 1 2.4359 -2.9914 -1.3538 36 1 1.4504 1.2154 2.8062 37 1 1.9647 3.6888 3.1513 38 1 3.4209 5.2423 4.3857 39 1 5.5123 4.4310 5.3976 40 1 4.6994 0.5012 3.9557 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300000674707.mol2 41 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 18:06:19 Heat of formation + Delta-G solvation = 262.767946 kcal Electronic energy + Delta-G solvation = -37739.156736 eV Core-core repulsion = 31915.193931 eV Total energy + Delta-G solvation = -5823.962804 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 364.111 amu Computer time = 18.96 seconds Orbital eigenvalues (eV) -44.36611 -44.23029 -44.14185 -44.04574 -43.54733 -42.84822 -41.40570 -39.41211 -38.62588 -36.06942 -34.67441 -33.34055 -32.49070 -31.49875 -30.20064 -28.86134 -26.82746 -24.77151 -23.83989 -23.00279 -21.84077 -21.11745 -19.72345 -19.32910 -18.45718 -17.94214 -17.63759 -17.36725 -16.76334 -16.47794 -15.88939 -15.56309 -15.41639 -15.25876 -15.12108 -15.00391 -14.91580 -14.71815 -14.42305 -14.34540 -14.25717 -14.13738 -14.12164 -13.99567 -13.90756 -13.65511 -13.59365 -13.58302 -13.38626 -13.33628 -13.13580 -12.84661 -12.72170 -12.46488 -12.24796 -12.04884 -11.97097 -11.87130 -11.79491 -11.69084 -11.44141 -11.22301 -10.87407 -10.64971 -10.08796 -9.87575 -9.71505 -9.41774 -8.97176 -5.23863 -4.79367 -3.16812 -0.67327 -0.42313 1.49229 1.63468 1.76969 2.17271 2.84900 3.03547 3.16433 3.40203 3.54685 3.58986 3.63848 3.76190 3.79987 4.04940 4.21477 4.23265 4.30920 4.36081 4.41884 4.45851 4.48468 4.56921 4.71760 4.74516 4.78545 4.80338 4.95197 5.01368 5.05389 5.17815 5.19939 5.30955 5.34271 5.36932 5.51525 5.82157 6.18390 6.23815 7.11017 8.33784 8.70678 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.015391 B = 0.003895 C = 0.003475 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1818.848666 B = 7186.567632 C = 8056.376636 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.108 4.108 2 C -0.123 4.123 3 C 0.487 3.513 4 O -0.730 6.730 5 O -0.701 6.701 6 C -0.063 4.063 7 H 0.093 0.907 8 C -0.154 4.154 9 C -0.153 4.153 10 C -0.051 4.051 11 H 0.120 0.880 12 C -0.093 4.093 13 C -0.089 4.089 14 H 0.138 0.862 15 C 0.535 3.465 16 O -0.532 6.532 17 N -0.659 5.659 18 C 0.220 3.780 19 C -0.117 4.117 20 C -0.005 4.005 21 C -0.126 4.126 22 C 0.355 3.645 23 F -0.219 7.219 24 F -0.161 7.161 25 F -0.173 7.173 26 F -0.144 7.144 27 F -0.170 7.170 28 C -0.159 4.159 29 H 0.055 0.945 30 H 0.038 0.962 31 H 0.085 0.915 32 H 0.081 0.919 33 H 0.091 0.909 34 H 0.110 0.890 35 H 0.089 0.911 36 H 0.430 0.570 37 H 0.187 0.813 38 H 0.246 0.754 39 H 0.205 0.795 40 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.772 -0.367 6.470 12.571 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 -0.165 4.165 2 C -0.126 4.126 3 C 0.325 3.675 4 O -0.649 6.649 5 O -0.617 6.617 6 C -0.081 4.081 7 H 0.111 0.889 8 C -0.172 4.172 9 C -0.171 4.171 10 C -0.070 4.070 11 H 0.138 0.862 12 C -0.130 4.130 13 C -0.110 4.110 14 H 0.156 0.844 15 C 0.326 3.674 16 O -0.407 6.407 17 N -0.305 5.305 18 C 0.122 3.878 19 C -0.137 4.137 20 C -0.022 4.022 21 C -0.144 4.144 22 C 0.349 3.651 23 F -0.219 7.219 24 F -0.160 7.160 25 F -0.172 7.172 26 F -0.143 7.143 27 F -0.168 7.168 28 C -0.180 4.180 29 H 0.074 0.926 30 H 0.057 0.943 31 H 0.103 0.897 32 H 0.099 0.901 33 H 0.110 0.890 34 H 0.129 0.871 35 H 0.108 0.892 36 H 0.270 0.730 37 H 0.204 0.796 38 H 0.262 0.738 39 H 0.222 0.778 40 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges -9.877 -0.190 6.369 11.754 hybrid contribution 1.617 -0.367 0.129 1.663 sum -8.261 -0.557 6.497 10.525 Atomic orbital electron populations 1.21496 0.91512 1.01737 1.01718 1.22944 0.97575 0.98048 0.94036 1.18646 0.85636 0.87729 0.75489 1.90579 1.63527 1.47329 1.63431 1.90733 1.21603 1.87906 1.61440 1.22805 0.92133 0.96446 0.96757 0.88888 1.23573 0.96204 0.97909 0.99542 1.23468 0.97745 1.01179 0.94724 1.23169 0.92377 0.94863 0.96581 0.86156 1.24359 1.00351 0.93731 0.94589 1.22650 0.98179 0.94774 0.95419 0.84398 1.21090 0.89213 0.80115 0.76934 1.90633 1.16717 1.70999 1.62361 1.43568 1.10607 1.29668 1.46615 1.17533 0.88999 0.90538 0.90772 1.22082 1.03976 0.89028 0.98606 1.21916 0.85685 1.02672 0.91886 1.22408 0.99214 0.89069 1.03720 1.27389 0.51332 0.88896 0.97471 2.00000 1.83290 1.96742 1.41846 1.99921 1.90581 1.78662 1.46809 1.99916 1.58827 1.88262 1.70215 1.99919 1.67793 1.98719 1.47895 1.99925 1.96474 1.98652 1.21792 1.21542 0.92850 1.04673 0.98913 0.92570 0.94321 0.89665 0.90077 0.89050 0.87125 0.89216 0.73025 0.79560 0.73823 0.77837 0.81718 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 300. 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 -0.11 -3.30 7.81 71.98 0.56 -2.74 16 2 C -0.12 -4.70 0.70 -51.19 -0.04 -4.74 16 3 C 0.49 25.51 5.14 71.24 0.37 25.87 16 4 O -0.73 -42.32 16.94 19.05 0.32 -42.00 16 5 O -0.70 -42.03 13.07 23.77 0.31 -41.72 16 6 C -0.06 -2.27 4.34 -8.06 -0.03 -2.30 16 7 H 0.09 3.22 8.14 -2.39 -0.02 3.20 16 8 C -0.15 -6.70 7.64 25.79 0.20 -6.50 16 9 C -0.15 -6.33 7.41 25.79 0.19 -6.14 16 10 C -0.05 -1.61 4.78 -7.30 -0.03 -1.65 16 11 H 0.12 3.18 8.14 -2.39 -0.02 3.16 16 12 C -0.09 -2.38 6.72 34.36 0.23 -2.15 16 13 C -0.09 -2.92 2.76 -9.81 -0.03 -2.95 16 14 H 0.14 3.20 7.80 -2.39 -0.02 3.18 16 15 C 0.54 20.94 4.11 87.66 0.36 21.30 16 16 O -0.53 -24.83 11.19 10.26 0.11 -24.71 16 17 N -0.66 -21.61 4.34 -303.51 -1.32 -22.93 16 18 C 0.22 6.69 6.29 38.15 0.24 6.93 16 19 C -0.12 -2.45 9.97 22.39 0.22 -2.22 16 20 C 0.00 -0.06 10.04 22.25 0.22 0.16 16 21 C -0.13 -2.54 8.62 22.29 0.19 -2.35 16 22 C 0.35 11.33 4.82 22.25 0.11 11.44 16 23 F -0.22 -10.84 16.66 44.97 0.75 -10.09 16 24 F -0.16 -6.64 15.31 44.97 0.69 -5.95 16 25 F -0.17 -7.61 15.29 44.97 0.69 -6.92 16 26 F -0.14 -5.42 15.31 44.97 0.69 -4.74 16 27 F -0.17 -8.36 15.32 44.97 0.69 -7.67 16 28 C -0.16 -5.50 7.27 22.39 0.16 -5.34 16 29 H 0.06 1.62 8.14 -2.39 -0.02 1.60 16 30 H 0.04 1.34 8.03 -2.39 -0.02 1.32 16 31 H 0.08 1.85 6.93 -2.39 -0.02 1.83 16 32 H 0.08 3.91 8.06 -2.91 -0.02 3.89 16 33 H 0.09 4.18 7.85 -2.91 -0.02 4.15 16 34 H 0.11 2.07 6.98 -2.39 -0.02 2.05 16 35 H 0.09 2.04 8.14 -2.39 -0.02 2.02 16 36 H 0.43 11.49 8.82 -92.70 -0.82 10.67 16 37 H 0.19 3.31 8.06 -2.91 -0.02 3.29 16 38 H 0.25 0.30 8.06 -2.91 -0.02 0.27 16 39 H 0.20 3.10 7.39 -2.91 -0.02 3.08 16 40 H 0.17 6.77 5.58 -2.91 -0.02 6.75 16 Total: -1.00 -94.41 337.96 4.76 -89.65 By element: Atomic # 1 Polarization: 51.55 SS G_CDS: -1.10 Total: 50.45 kcal Atomic # 6 Polarization: 23.70 SS G_CDS: 2.92 Total: 26.62 kcal Atomic # 7 Polarization: -21.61 SS G_CDS: -1.32 Total: -22.93 kcal Atomic # 8 Polarization: -109.18 SS G_CDS: 0.75 Total: -108.43 kcal Atomic # 9 Polarization: -38.87 SS G_CDS: 3.50 Total: -35.37 kcal Total: -94.41 4.76 -89.65 kcal The number of atoms in the molecule is 40 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. REAL300000674707.mol2 41 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 352.422 kcal (2) G-P(sol) polarization free energy of solvation -94.415 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.008 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.760 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.654 kcal (6) G-S(sol) free energy of system = (1) + (5) 262.768 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.96 seconds