Wall clock time and date at job start Mon Jan 13 2020 18:25:30 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 1.21917 * 1 3 3 O 1.21923 * 119.99562 * 2 1 4 4 C 1.50693 * 120.00251 * 179.72205 * 2 1 3 5 5 H 1.09006 * 108.85719 * 270.00131 * 4 2 1 6 6 C 1.50479 * 108.87761 * 28.55971 * 4 2 1 7 7 C 1.54241 * 108.51636 * 214.93224 * 6 4 2 8 8 C 1.45549 * 112.40597 * 280.00323 * 7 6 4 9 9 C 1.54236 * 112.40153 * 61.94215 * 8 7 6 10 10 C 1.50471 * 108.52631 * 280.01546 * 9 8 7 11 11 C 1.54003 * 112.54901 * 94.07258 * 10 9 8 12 12 H 1.08996 * 108.81179 * 79.14583 * 11 10 9 13 13 C 1.50703 * 108.81333 * 197.53564 * 11 10 9 14 14 O 1.21283 * 120.00231 * 119.99680 * 13 11 10 15 15 N 1.34775 * 119.99826 * 299.99864 * 13 11 10 16 16 C 1.39928 * 120.00277 * 174.72151 * 15 13 11 17 17 C 1.38849 * 120.07425 * 146.93186 * 16 15 13 18 18 C 1.38137 * 119.93095 * 180.02562 * 17 16 15 19 19 C 1.38263 * 120.06920 * 0.03103 * 18 17 16 20 20 C 1.38302 * 120.14150 * 359.97438 * 19 18 17 21 Xx 1.80994 * 119.96664 * 180.02562 * 20 19 18 22 21 F 7.85763 * 80.32158 * 274.90103 * 2 1 3 23 22 F 1.61008 * 89.99734 * 314.99791 * 21 20 19 24 23 F 1.60998 * 90.00552 * 135.00001 * 21 20 19 25 24 F 1.61006 * 90.00157 * 44.99855 * 21 20 19 26 25 F 1.61002 * 90.00326 * 224.99900 * 21 20 19 27 26 C 1.38095 * 120.07104 * 359.67685 * 20 19 18 28 27 H 1.08997 * 109.62344 * 334.64039 * 6 4 2 29 28 H 1.08998 * 109.62828 * 95.22247 * 6 4 2 30 29 H 1.08996 * 108.89575 * 40.76162 * 7 6 4 31 30 H 1.09000 * 108.89311 * 159.25422 * 7 6 4 32 31 H 1.08996 * 108.89286 * 182.69266 * 8 7 6 33 32 H 1.09000 * 108.89621 * 301.19015 * 8 7 6 34 33 H 1.09005 * 109.63016 * 39.72301 * 9 8 7 35 34 H 1.09000 * 109.63097 * 160.30610 * 9 8 7 36 35 H 1.09001 * 108.87962 * 214.92607 * 10 9 8 37 36 H 1.09000 * 108.87582 * 333.37061 * 10 9 8 38 37 H 0.96997 * 120.00533 * 354.72325 * 15 13 11 39 38 H 1.07995 * 120.03584 * 359.97438 * 17 16 15 40 39 H 1.07992 * 119.96371 * 180.02562 * 18 17 16 41 40 H 1.07999 * 119.92993 * 179.97438 * 19 18 17 42 41 H 1.07999 * 120.03587 * 179.97438 * 27 20 19 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 1.8287 1.0559 0.0000 4 6 1.9727 -1.3050 0.0063 5 1 2.1489 -1.6051 1.0394 6 6 1.1331 -2.3553 -0.6693 7 6 1.3755 -3.7050 0.0367 8 6 2.6081 -4.3453 -0.3984 9 6 3.8562 -3.4990 -0.0743 10 6 3.9897 -2.4245 -1.1191 11 6 3.3308 -1.0998 -0.6915 12 1 4.0001 -0.5794 -0.0065 13 6 3.1250 -0.2426 -1.9138 14 8 2.0071 0.1078 -2.2276 15 7 4.1833 0.1345 -2.6583 16 6 3.9843 0.8362 -3.8524 17 6 4.9099 1.7858 -4.2641 18 6 4.7102 2.4772 -5.4432 19 6 3.5896 2.2249 -6.2129 20 6 2.6657 1.2798 -5.8056 21 9 -0.1018 0.6618 -7.7175 22 9 0.9758 2.5363 -7.0028 23 9 1.4259 -0.6304 -6.6316 24 9 2.1194 0.9285 -8.1394 25 9 0.2823 0.9773 -5.4951 26 6 2.8632 0.5801 -4.6315 27 1 0.0796 -2.0863 -0.5935 28 1 1.4193 -2.4340 -1.7181 29 1 1.4259 -3.5367 1.1124 30 1 0.5384 -4.3699 -0.1759 31 1 2.6981 -5.3115 0.0978 32 1 2.5609 -4.5066 -1.4754 33 1 3.7434 -3.0418 0.9087 34 1 4.7422 -4.1337 -0.0866 35 1 5.0483 -2.2472 -1.3094 36 1 3.5205 -2.7685 -2.0408 37 1 5.0830 -0.0804 -2.3664 38 1 5.7847 1.9842 -3.6627 39 1 5.4300 3.2155 -5.7641 40 1 3.4355 2.7670 -7.1342 41 1 2.1411 -0.1575 -4.3138 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674721.mol2 42 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 18:25:30 Heat of formation + Delta-G solvation = 233.902103 kcal Electronic energy + Delta-G solvation = -36200.015520 eV Core-core repulsion = 30475.715661 eV Total energy + Delta-G solvation = -5724.299859 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 31.16 seconds Orbital eigenvalues (eV) -44.56710 -42.20531 -41.07663 -40.60119 -40.18843 -40.12047 -40.06336 -40.00399 -39.60741 -39.07354 -36.47548 -34.63949 -33.99926 -31.87512 -30.92889 -27.77428 -27.16131 -24.39183 -23.63848 -23.45438 -22.52280 -21.69413 -21.11186 -20.04215 -19.29880 -19.10708 -18.35481 -18.31680 -17.50346 -16.99320 -16.57244 -16.10862 -15.88534 -15.57150 -15.33886 -14.88722 -14.64434 -14.38282 -14.26933 -14.11694 -14.00953 -13.72782 -13.59908 -13.38419 -13.06300 -12.59031 -12.39061 -12.03272 -11.77763 -11.72807 -11.64334 -11.59693 -11.43800 -11.36163 -10.93638 -10.84919 -10.82617 -10.81799 -10.37505 -10.20289 -10.12923 -9.73699 -9.63127 -9.42017 -9.32567 -9.29822 -9.23138 -8.20593 -5.95118 -2.72473 -0.88054 -0.57302 -0.17779 0.14103 0.37263 1.00906 1.40140 1.83338 2.26341 2.50159 2.73126 2.96014 3.19597 3.37483 3.59214 3.61052 3.69731 3.73785 3.81519 3.84493 3.92408 4.09139 4.09768 4.16642 4.22947 4.33979 4.42227 4.62517 4.69632 4.77789 4.81237 4.81918 4.94056 5.07089 5.12405 5.14341 5.27568 5.42650 5.50667 5.63734 5.66703 5.92250 6.76764 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.012411 B = 0.003960 C = 0.003749 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2255.545920 B = 7068.591120 C = 7466.993350 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.202 6.202 2 C 0.539 3.461 3 O -0.148 6.148 4 C 0.108 3.892 5 H 0.323 0.677 6 C -0.179 4.179 7 C -0.083 4.083 8 C -0.157 4.157 9 C -0.119 4.119 10 C -0.116 4.116 11 C -0.118 4.118 12 H 0.236 0.764 13 C 0.482 3.518 14 O -0.568 6.568 15 N -0.611 5.611 16 C 0.176 3.824 17 C -0.111 4.111 18 C -0.042 4.042 19 C -0.183 4.183 20 C 0.440 3.560 21 F -0.372 7.372 22 F -0.592 7.592 23 F -0.579 7.579 24 F -0.590 7.590 25 F -0.562 7.562 26 C -0.163 4.163 27 H 0.127 0.873 28 H 0.079 0.921 29 H 0.145 0.855 30 H 0.110 0.890 31 H 0.106 0.894 32 H 0.042 0.958 33 H 0.130 0.870 34 H 0.102 0.898 35 H 0.153 0.847 36 H 0.053 0.947 37 H 0.455 0.545 38 H 0.242 0.758 39 H 0.217 0.783 40 H 0.108 0.892 41 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.638 -18.029 60.642 69.038 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 -0.102 6.102 2 C 0.346 3.654 3 O -0.050 6.050 4 C 0.091 3.909 5 H 0.336 0.664 6 C -0.217 4.217 7 C -0.119 4.119 8 C -0.194 4.194 9 C -0.156 4.156 10 C -0.153 4.153 11 C -0.138 4.138 12 H 0.252 0.748 13 C 0.270 3.730 14 O -0.447 6.447 15 N -0.260 5.260 16 C 0.081 3.919 17 C -0.130 4.130 18 C -0.060 4.060 19 C -0.202 4.202 20 C 0.430 3.570 21 F -0.372 7.372 22 F -0.589 7.589 23 F -0.577 7.577 24 F -0.587 7.587 25 F -0.560 7.560 26 C -0.184 4.184 27 H 0.145 0.855 28 H 0.098 0.902 29 H 0.163 0.837 30 H 0.128 0.872 31 H 0.124 0.876 32 H 0.061 0.939 33 H 0.148 0.852 34 H 0.121 0.879 35 H 0.170 0.830 36 H 0.072 0.928 37 H 0.300 0.700 38 H 0.259 0.741 39 H 0.233 0.767 40 H 0.126 0.874 41 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 26.611 -17.382 60.441 68.289 hybrid contribution -2.867 0.127 -3.197 4.296 sum 23.744 -17.255 57.244 64.330 Atomic orbital electron populations 1.91433 1.07915 1.45589 1.65275 1.23403 0.87692 0.83915 0.70407 1.91394 1.55287 0.90059 1.68297 1.28122 0.89132 0.59127 1.14555 0.66352 1.23361 1.03166 0.91540 1.03632 1.21070 1.00788 0.86626 1.03406 1.20989 0.94897 1.01341 1.02155 1.21706 0.98844 0.95868 0.99201 1.21989 1.02768 0.89681 1.00865 1.23573 0.93773 1.01341 0.95087 0.74768 1.21909 0.84448 0.80330 0.86306 1.91077 1.25840 1.56426 1.71362 1.42717 1.11910 1.53954 1.17376 1.17050 0.91924 0.95828 0.87074 1.21777 1.01392 0.92719 0.97098 1.21621 0.91517 1.00139 0.92686 1.21928 0.94682 0.99213 1.04342 1.24765 0.58893 0.94632 0.78669 2.00000 1.95314 1.72305 1.69533 1.99882 1.92033 1.71228 1.95787 1.99874 1.97681 1.75003 1.85106 1.99881 1.83140 1.92580 1.83126 1.99875 1.93824 1.95889 1.66368 1.21160 1.01811 1.03223 0.92174 0.85523 0.90195 0.83684 0.87233 0.87563 0.93947 0.85204 0.87916 0.82975 0.92816 0.69981 0.74131 0.76660 0.87408 0.85978 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 531. 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 -0.20 -1.17 16.39 19.11 0.31 -0.85 16 2 C 0.54 -1.23 5.27 71.23 0.38 -0.85 16 3 O -0.15 -0.24 15.50 25.99 0.40 0.17 16 4 C 0.11 -1.70 1.86 -12.00 -0.02 -1.72 16 5 H 0.32 -11.63 6.63 -2.38 -0.02 -11.64 16 6 C -0.18 1.22 4.78 30.20 0.14 1.37 16 7 C -0.08 1.30 5.26 28.74 0.15 1.46 16 8 C -0.16 2.13 5.26 28.74 0.15 2.28 16 9 C -0.12 2.46 5.61 30.19 0.17 2.63 16 10 C -0.12 1.70 4.53 30.11 0.14 1.83 16 11 C -0.12 1.65 2.01 -10.84 -0.02 1.63 16 12 H 0.24 -6.84 8.14 -2.39 -0.02 -6.86 16 13 C 0.48 4.34 5.45 87.66 0.48 4.81 16 14 O -0.57 -15.63 10.51 18.90 0.20 -15.43 16 15 N -0.61 -5.92 5.21 -303.50 -1.58 -7.50 16 16 C 0.18 5.43 6.28 38.15 0.24 5.67 16 17 C -0.11 -2.43 9.96 22.39 0.22 -2.21 16 18 C -0.04 -1.45 10.04 22.25 0.22 -1.23 16 19 C -0.18 -11.68 8.62 22.29 0.19 -11.48 16 20 C 0.44 35.22 4.82 22.25 0.11 35.33 16 21 F -0.37 -47.11 16.66 44.97 0.75 -46.36 16 22 F -0.59 -69.38 15.31 44.97 0.69 -68.69 16 23 F -0.58 -65.59 15.29 44.97 0.69 -64.90 16 24 F -0.59 -68.95 15.31 44.97 0.69 -68.26 16 25 F -0.56 -63.85 15.32 44.97 0.69 -63.16 16 26 C -0.16 -9.77 7.23 22.39 0.16 -9.61 16 27 H 0.13 -0.39 6.59 -2.39 -0.02 -0.41 16 28 H 0.08 0.39 6.62 -2.39 -0.02 0.37 16 29 H 0.15 -3.95 7.47 -2.39 -0.02 -3.96 16 30 H 0.11 -1.31 8.14 -2.39 -0.02 -1.33 16 31 H 0.11 -1.57 8.14 -2.39 -0.02 -1.59 16 32 H 0.04 -0.18 7.47 -2.39 -0.02 -0.20 16 33 H 0.13 -4.05 6.98 -2.38 -0.02 -4.06 16 34 H 0.10 -2.02 8.14 -2.39 -0.02 -2.04 16 35 H 0.15 -3.05 8.14 -2.39 -0.02 -3.07 16 36 H 0.05 -0.17 6.46 -2.39 -0.02 -0.19 16 37 H 0.45 -2.94 8.78 -92.71 -0.81 -3.75 16 38 H 0.24 0.53 8.06 -2.91 -0.02 0.50 16 39 H 0.22 4.51 8.06 -2.91 -0.02 4.48 16 40 H 0.11 7.99 7.39 -2.91 -0.02 7.97 16 41 H 0.12 8.36 5.74 -2.91 -0.02 8.34 16 Total: -1.00 -326.94 339.42 4.43 -322.50 By element: Atomic # 1 Polarization: -16.31 SS G_CDS: -1.11 Total: -17.43 kcal Atomic # 6 Polarization: 27.20 SS G_CDS: 2.71 Total: 29.91 kcal Atomic # 7 Polarization: -5.92 SS G_CDS: -1.58 Total: -7.50 kcal Atomic # 8 Polarization: -17.03 SS G_CDS: 0.91 Total: -16.12 kcal Atomic # 9 Polarization: -314.87 SS G_CDS: 3.50 Total: -311.37 kcal Total: -326.94 4.43 -322.50 kcal The number of atoms in the molecule is 41 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. REAL300000674721.mol2 42 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 556.406 kcal (2) G-P(sol) polarization free energy of solvation -326.937 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 229.469 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.433 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -322.504 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.902 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.17 seconds