Wall clock time and date at job start Fri Jan 17 2020 00:58:43 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 C 2 2 N 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.50691 * 109.47326 * 65.00404 * 4 2 1 6 6 C 1.38214 * 119.99712 * 270.26845 * 5 4 2 7 7 C 1.38256 * 120.00233 * 180.02562 * 6 5 4 8 8 C 1.38216 * 119.99617 * 359.97438 * 7 6 5 9 9 C 1.38248 * 120.00336 * 359.97438 * 8 7 6 10 Xx 1.81007 * 120.00461 * 179.97438 * 9 8 7 11 10 F 7.25787 * 111.43400 * 308.19363 * 2 1 3 12 11 F 1.61002 * 89.99581 * 314.99850 * 10 9 8 13 12 F 1.60994 * 90.00123 * 135.00130 * 10 9 8 14 13 F 1.60999 * 89.99646 * 44.99722 * 10 9 8 15 14 F 1.60999 * 89.99843 * 225.00067 * 10 9 8 16 15 C 1.38213 * 119.99971 * 359.81474 * 9 8 7 17 16 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 18 17 C 1.50692 * 109.47257 * 295.00039 * 17 2 1 19 18 C 1.37614 * 119.94929 * 105.27771 * 18 17 2 20 19 C 1.39925 * 119.89515 * 179.97438 * 19 18 17 21 20 C 1.47242 * 120.09604 * 180.02562 * 20 19 18 22 21 O 1.22328 * 119.99955 * 359.97438 * 21 20 19 23 22 O 1.22337 * 119.99335 * 179.97438 * 21 20 19 24 23 C 1.39886 * 119.80075 * 359.97438 * 20 19 18 25 24 C 1.37648 * 119.89404 * 0.02562 * 24 20 19 26 25 C 1.39028 * 120.10633 * 359.74770 * 25 24 20 27 26 O 1.35667 * 119.90284 * 179.97438 * 26 25 24 28 27 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 29 28 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 30 29 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 31 30 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 32 31 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 33 32 H 1.08002 * 119.99918 * 359.97438 * 6 5 4 34 33 H 1.08001 * 120.00533 * 179.97438 * 7 6 5 35 34 H 1.08002 * 119.99530 * 179.97438 * 8 7 6 36 35 H 1.08001 * 120.00458 * 179.97438 * 16 9 8 37 36 H 1.09002 * 109.46861 * 54.99990 * 17 2 1 38 37 H 1.09001 * 109.46993 * 174.99627 * 17 2 1 39 38 H 1.07997 * 120.05203 * 359.95387 * 19 18 17 40 39 H 1.07994 * 120.05237 * 179.97438 * 24 20 19 41 40 H 1.08003 * 119.94445 * 179.97438 * 25 24 20 42 41 H 0.96698 * 113.99305 * 89.99764 * 27 26 25 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 -1.1994 5 6 1.5601 0.0857 -2.4267 6 6 0.3520 -0.1725 -3.0465 7 6 -0.0136 0.5411 -4.1729 8 6 0.8290 1.5130 -4.6788 9 6 2.0369 1.7720 -4.0583 10 9 4.1213 4.1773 -5.3096 11 9 2.8977 2.4795 -6.2092 12 9 3.3835 3.6089 -3.2332 13 9 1.8878 4.0405 -4.8948 14 9 4.3933 2.0479 -4.5476 15 6 2.4004 1.0616 -2.9297 16 6 1.9587 -0.6924 1.1995 17 6 1.5600 0.0859 2.4267 18 6 0.5358 -0.3684 3.2257 19 6 0.1669 0.3549 4.3653 20 6 -0.9279 -0.1275 5.2237 21 8 -1.5166 -1.1617 4.9407 22 8 -1.2485 0.5062 6.2198 23 6 0.8421 1.5370 4.6872 24 6 1.8652 1.9837 3.8820 25 6 2.2315 1.2593 2.7533 26 8 3.2402 1.7036 1.9623 27 1 -0.3634 0.5138 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 -0.3633 -1.0277 0.0005 30 1 3.0450 -0.7708 -1.1557 31 1 1.5241 -1.6911 -1.2453 32 1 -0.3062 -0.9322 -2.6514 33 1 -0.9574 0.3392 -4.6574 34 1 0.5436 2.0701 -5.5589 35 1 3.3442 1.2636 -2.4451 36 1 1.5240 -1.6910 1.2454 37 1 3.0450 -0.7707 1.1558 38 1 0.0174 -1.2816 2.9735 39 1 0.5604 2.0987 5.5655 40 1 2.3868 2.8965 4.1295 41 1 4.1131 1.3738 2.2159 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534633.mol2 42 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 00:58:43 Heat of formation + Delta-G solvation = 318.798206 kcal Electronic energy + Delta-G solvation = -35497.437239 eV Core-core repulsion = 29662.248349 eV Total energy + Delta-G solvation = -5835.188889 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 365.119 amu Computer time = 54.34 seconds Orbital eigenvalues (eV) -44.40861 -44.26317 -44.21557 -44.12145 -43.56687 -42.86157 -41.20671 -40.20096 -39.36926 -37.34135 -35.11124 -34.33677 -32.79699 -32.40339 -30.96259 -29.37026 -28.09891 -25.71102 -24.50921 -23.97535 -23.40650 -22.78935 -20.60955 -19.50802 -19.19984 -18.30584 -18.08383 -17.71573 -17.20556 -17.14144 -16.77797 -16.36663 -15.79979 -15.70480 -15.34463 -15.30275 -15.27153 -15.11821 -15.01696 -14.93158 -14.73769 -14.33024 -14.24247 -14.21244 -14.18562 -14.07140 -13.92551 -13.84976 -13.71744 -13.67065 -13.63822 -13.48566 -13.43324 -13.25577 -13.11510 -13.01928 -12.83861 -12.80742 -12.32082 -11.95631 -11.56864 -11.42954 -10.88859 -10.82791 -10.50764 -10.38476 -10.12749 -9.89988 -9.65533 -5.28303 -4.82460 -3.09319 -0.86961 -0.67102 -0.20387 0.10656 1.02249 1.84387 2.20784 2.36536 2.69334 2.84714 2.98545 3.01815 3.16857 3.30077 3.32088 3.50555 3.55034 3.60525 3.71955 3.72939 3.94361 4.10789 4.20261 4.23966 4.28915 4.30804 4.40150 4.44530 4.47277 4.55106 4.59373 4.69022 4.76520 4.78203 4.85141 4.88668 5.05944 5.10344 5.23600 5.60494 5.70310 6.70787 7.88103 8.16485 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.072 4.072 2 N -0.380 5.380 3 H 0.431 0.569 4 C 0.047 3.953 5 C -0.070 4.070 6 C -0.052 4.052 7 C -0.042 4.042 8 C -0.107 4.107 9 C 0.310 3.690 10 F -0.217 7.217 11 F -0.164 7.164 12 F -0.158 7.158 13 F -0.167 7.167 14 F -0.156 7.156 15 C -0.094 4.094 16 C 0.066 3.934 17 C -0.160 4.160 18 C -0.027 4.027 19 C -0.189 4.189 20 C 0.489 3.511 21 O -0.723 6.723 22 O -0.742 6.742 23 C -0.067 4.067 24 C -0.164 4.164 25 C 0.158 3.842 26 O -0.490 6.490 27 H 0.088 0.912 28 H 0.136 0.864 29 H 0.160 0.840 30 H 0.181 0.819 31 H 0.205 0.795 32 H 0.230 0.770 33 H 0.213 0.787 34 H 0.168 0.832 35 H 0.195 0.805 36 H 0.172 0.828 37 H 0.180 0.820 38 H 0.148 0.852 39 H 0.094 0.906 40 H 0.142 0.858 41 H 0.424 0.576 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.422 -12.106 -22.898 26.944 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 -0.214 4.214 2 N 0.043 4.957 3 H 0.267 0.733 4 C -0.072 4.072 5 C -0.070 4.070 6 C -0.069 4.069 7 C -0.059 4.059 8 C -0.124 4.124 9 C 0.306 3.694 10 F -0.217 7.217 11 F -0.163 7.163 12 F -0.157 7.157 13 F -0.166 7.166 14 F -0.154 7.154 15 C -0.112 4.112 16 C -0.054 4.054 17 C -0.161 4.161 18 C -0.046 4.046 19 C -0.192 4.192 20 C 0.330 3.670 21 O -0.641 6.641 22 O -0.661 6.661 23 C -0.086 4.086 24 C -0.182 4.182 25 C 0.112 3.888 26 O -0.306 6.306 27 H 0.107 0.893 28 H 0.155 0.845 29 H 0.178 0.822 30 H 0.198 0.802 31 H 0.222 0.778 32 H 0.247 0.753 33 H 0.230 0.770 34 H 0.186 0.814 35 H 0.212 0.788 36 H 0.190 0.810 37 H 0.198 0.802 38 H 0.166 0.834 39 H 0.112 0.888 40 H 0.160 0.840 41 H 0.287 0.713 Dipole moment (debyes) X Y Z Total from point charges 6.606 -12.247 -22.938 26.829 hybrid contribution 1.110 2.428 0.442 2.706 sum 7.717 -9.819 -22.496 25.730 Atomic orbital electron populations 1.24463 0.76391 1.11716 1.08785 1.45458 1.16385 1.19805 1.14078 0.73252 1.23147 1.08926 0.98897 0.76206 1.19855 0.93331 0.94343 0.99514 1.22642 0.94682 0.97555 0.92015 1.22103 0.98807 0.89204 0.95778 1.22382 0.88118 0.98796 1.03132 1.27611 0.75499 0.72028 0.94295 2.00000 1.63372 1.98024 1.60281 1.99922 1.64570 1.97542 1.54237 1.99917 1.87798 1.96492 1.31491 1.99922 1.37602 1.95544 1.83523 1.99918 1.68420 1.79196 1.67884 1.22051 1.04831 0.92460 0.91830 1.22652 1.07423 0.97962 0.77382 1.19782 0.99422 0.96236 1.00649 1.21313 0.94183 0.98178 0.90877 1.21867 0.99963 0.97717 0.99614 1.17729 0.82914 0.82963 0.83418 1.90672 1.62080 1.31874 1.79489 1.90742 1.74173 1.65358 1.35806 1.21373 0.94171 0.94631 0.98405 1.21565 0.98509 1.02423 0.95697 1.18191 0.90842 0.91006 0.88778 1.84625 1.18980 1.74159 1.52820 0.89303 0.84533 0.82205 0.80187 0.77793 0.75317 0.77005 0.81433 0.78812 0.81017 0.80235 0.83426 0.88763 0.83999 0.71331 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 874. 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 -0.07 2.98 8.37 127.69 1.07 4.05 16 2 N -0.38 17.35 0.47 -931.66 -0.44 16.91 16 3 H 0.43 -18.95 7.50 -89.70 -0.67 -19.62 16 4 C 0.05 -2.44 4.81 85.55 0.41 -2.03 16 5 C -0.07 2.99 4.73 -19.87 -0.09 2.90 16 6 C -0.05 2.27 7.83 22.27 0.17 2.44 16 7 C -0.04 1.51 10.05 22.27 0.22 1.73 16 8 C -0.11 2.52 8.62 22.27 0.19 2.72 16 9 C 0.31 -5.57 4.82 22.27 0.11 -5.46 16 10 F -0.22 -3.86 16.66 44.97 0.75 -3.11 16 11 F -0.16 -0.93 15.32 44.97 0.69 -0.24 16 12 F -0.16 -0.35 15.30 44.97 0.69 0.33 16 13 F -0.17 -1.00 15.31 44.97 0.69 -0.31 16 14 F -0.16 -0.33 15.32 44.97 0.69 0.35 16 15 C -0.09 2.88 8.28 22.27 0.18 3.07 16 16 C 0.07 -2.61 4.42 85.55 0.38 -2.23 16 17 C -0.16 3.07 4.28 -19.81 -0.08 2.99 16 18 C -0.03 0.05 8.52 22.53 0.19 0.24 16 19 C -0.19 -3.41 5.87 -20.10 -0.12 -3.53 16 20 C 0.49 19.43 8.00 70.19 0.56 19.99 16 21 O -0.72 -31.61 17.24 17.68 0.30 -31.31 16 22 O -0.74 -37.47 17.24 17.65 0.30 -37.17 16 23 C -0.07 -0.92 9.59 22.53 0.22 -0.70 16 24 C -0.16 0.15 9.97 22.32 0.22 0.37 16 25 C 0.16 -2.31 6.54 22.66 0.15 -2.16 16 26 O -0.49 11.86 12.16 -89.83 -1.09 10.77 16 27 H 0.09 -2.68 6.66 -2.39 -0.02 -2.70 16 28 H 0.14 -6.21 5.92 -2.38 -0.01 -6.23 16 29 H 0.16 -7.51 8.08 -2.39 -0.02 -7.53 16 30 H 0.18 -10.05 7.97 -2.39 -0.02 -10.07 16 31 H 0.20 -12.11 8.03 -2.39 -0.02 -12.13 16 32 H 0.23 -12.18 7.93 -2.91 -0.02 -12.20 16 33 H 0.21 -8.56 8.06 -2.91 -0.02 -8.58 16 34 H 0.17 -3.27 7.40 -2.91 -0.02 -3.29 16 35 H 0.20 -6.18 7.40 -2.91 -0.02 -6.20 16 36 H 0.17 -7.58 7.88 -2.39 -0.02 -7.60 16 37 H 0.18 -8.46 7.89 -2.39 -0.02 -8.48 16 38 H 0.15 -0.49 7.57 -2.91 -0.02 -0.51 16 39 H 0.09 2.03 7.64 -2.91 -0.02 2.01 16 40 H 0.14 -0.43 8.06 -2.91 -0.02 -0.46 16 41 H 0.42 -13.46 9.06 -74.06 -0.67 -14.13 16 Total: 0.00 -141.83 362.75 4.74 -137.10 By element: Atomic # 1 Polarization: -116.08 SS G_CDS: -1.63 Total: -117.71 kcal Atomic # 6 Polarization: 20.59 SS G_CDS: 3.78 Total: 24.38 kcal Atomic # 7 Polarization: 17.35 SS G_CDS: -0.44 Total: 16.91 kcal Atomic # 8 Polarization: -57.22 SS G_CDS: -0.48 Total: -57.71 kcal Atomic # 9 Polarization: -6.47 SS G_CDS: 3.50 Total: -2.97 kcal Total: -141.83 4.74 -137.10 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. REAL300018534633.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 455.895 kcal (2) G-P(sol) polarization free energy of solvation -141.834 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.061 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.737 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -137.097 kcal (6) G-S(sol) free energy of system = (1) + (5) 318.798 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 54.34 seconds