Wall clock time and date at job start Fri Jan 17 2020 00:03:13 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 1.21916 * 1 3 3 O 1.21922 * 120.00267 * 2 1 4 4 C 1.50705 * 119.99860 * 180.02562 * 2 1 3 5 5 N 1.46897 * 109.47157 * 199.27425 * 4 2 1 6 6 H 1.00895 * 109.47052 * 185.93828 * 5 4 2 7 7 H 1.00900 * 109.47333 * 305.94319 * 5 4 2 8 8 C 1.46908 * 109.46980 * 65.93876 * 5 4 2 9 9 C 1.50694 * 109.46976 * 174.64236 * 8 5 4 10 10 C 1.37956 * 120.05898 * 99.27992 * 9 8 5 11 11 C 1.38395 * 120.12003 * 179.72162 * 10 9 8 12 12 C 1.38350 * 120.24516 * 0.55135 * 11 10 9 13 13 C 1.37999 * 120.12044 * 359.72132 * 12 11 10 14 14 C 1.39367 * 119.87800 * 0.02562 * 13 12 11 15 Xx 1.57001 * 120.12272 * 180.02562 * 14 13 12 16 15 O 1.42000 * 119.99731 * 189.33718 * 15 14 13 17 16 O 1.42000 * 119.99743 * 9.33458 * 15 14 13 18 17 C 1.50707 * 109.47162 * 79.27539 * 4 2 1 19 18 C 1.38216 * 119.98281 * 260.00201 * 18 4 2 20 19 C 1.38247 * 120.03523 * 179.97438 * 19 18 4 21 20 C 1.38281 * 120.00449 * 0.02562 * 20 19 18 22 21 Br 1.89095 * 120.01889 * 179.97438 * 21 20 19 23 22 C 1.38467 * 119.96625 * 359.97438 * 21 20 19 24 23 Cl 1.73594 * 120.01811 * 180.02562 * 23 21 20 25 24 C 1.38242 * 119.98254 * 79.72349 * 18 4 2 26 25 H 1.08999 * 109.46738 * 319.27679 * 4 2 1 27 26 H 1.08999 * 109.47170 * 294.64603 * 8 5 4 28 27 H 1.09004 * 109.46707 * 54.64276 * 8 5 4 29 28 H 1.08000 * 119.93954 * 359.97438 * 10 9 8 30 29 H 1.08002 * 119.88098 * 180.27240 * 11 10 9 31 30 H 1.07998 * 119.93826 * 179.74812 * 12 11 10 32 31 H 1.07996 * 120.06068 * 179.97438 * 13 12 11 33 32 H 0.96705 * 113.99774 * 185.03927 * 16 15 14 34 33 H 0.96705 * 113.99616 * 179.97438 * 17 15 14 35 34 H 1.08002 * 119.98469 * 359.97438 * 19 18 4 36 35 H 1.08001 * 120.00169 * 179.97438 * 20 19 18 37 36 H 1.08008 * 120.00520 * 0.02562 * 25 18 4 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 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 7 3.3497 -1.0758 0.4567 6 1 3.8812 -1.9283 0.3640 7 1 3.7741 -0.3521 -0.1039 8 6 3.3348 -0.6587 1.8652 9 6 4.7499 -0.5507 2.3720 10 6 5.3662 0.6814 2.4432 11 6 6.6637 0.7828 2.9139 12 6 7.3538 -0.3509 3.3047 13 6 6.7489 -1.5891 3.2324 14 6 5.4407 -1.6965 2.7642 15 8 3.4956 -3.2382 2.0224 16 8 5.3703 -4.2377 3.2617 17 6 1.9948 -1.8718 -1.3969 18 6 1.1109 -2.8741 -1.7497 19 6 1.1300 -3.3943 -3.0304 20 6 2.0340 -2.9123 -3.9592 21 35 2.0609 -3.6241 -5.7109 22 6 2.9196 -1.9082 -3.6059 23 17 4.0546 -1.3017 -4.7709 24 6 2.8954 -1.3848 -2.3259 25 1 1.4798 -2.0095 0.6696 26 1 2.8428 0.3100 1.9521 27 1 2.7922 -1.3962 2.4568 28 1 4.8338 1.5691 2.1349 29 1 7.1410 1.7498 2.9721 30 1 8.3676 -0.2666 3.6674 31 1 7.2886 -2.4735 3.5373 32 1 3.1108 -4.1230 2.0880 33 1 4.8679 -5.0577 3.1596 34 1 0.4049 -3.2511 -1.0245 35 1 0.4393 -4.1778 -3.3054 36 1 3.5832 -0.5988 -2.0508 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Br: (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 REAL300018405957.mol2 37 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 00:03:13 Heat of formation + Delta-G solvation = 118.527475 kcal Electronic energy + Delta-G solvation = -27145.397441 eV Core-core repulsion = 22826.998889 eV Total energy + Delta-G solvation = -4318.398552 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 385.998 amu Computer time = 1.56 seconds Orbital eigenvalues (eV) -42.85426 -41.34792 -40.04956 -38.45515 -37.70114 -34.85987 -34.57994 -33.56901 -33.44685 -32.91121 -32.73177 -32.24009 -31.18555 -28.35620 -27.36159 -24.63775 -24.32475 -23.69650 -23.02808 -21.20897 -19.68664 -19.52606 -18.30064 -17.89921 -17.51287 -17.28377 -16.92639 -16.71159 -16.58840 -16.12920 -15.66976 -15.60296 -15.38340 -15.32234 -15.12772 -15.03132 -14.98801 -14.64765 -14.37883 -13.89973 -13.67832 -13.39744 -12.99215 -12.85350 -12.78199 -12.22988 -12.11967 -11.77672 -11.45459 -11.39239 -11.33862 -11.22759 -10.37890 -10.31354 -10.10628 -9.90460 -9.74265 -9.33440 -6.76470 -3.61558 -1.36193 -1.08019 -0.50311 -0.21945 0.31555 0.70905 0.87507 1.34709 1.89352 2.04842 2.27514 2.51172 2.69975 2.71076 2.88129 2.98693 2.99469 3.15513 3.21230 3.34683 3.48944 3.67501 3.70364 3.77104 3.88953 3.92780 3.98512 4.01083 4.04648 4.10458 4.21352 4.23946 4.36247 4.40736 4.50853 4.73331 4.93905 5.23143 6.03068 6.33820 8.22249 8.49032 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.625 6.625 2 C 0.499 3.501 3 O -0.666 6.666 4 C 0.001 3.999 5 N -0.473 5.473 6 H 0.420 0.580 7 H 0.417 0.583 8 C 0.050 3.950 9 C -0.129 4.129 10 C -0.051 4.051 11 C -0.104 4.104 12 C -0.050 4.050 13 C -0.112 4.112 14 C 0.321 3.679 15 O -0.723 6.723 16 O -0.606 6.606 17 C -0.069 4.069 18 C -0.075 4.075 19 C -0.070 4.070 20 C -0.082 4.082 21 Br -0.017 7.017 22 C -0.006 4.006 23 Cl -0.036 7.036 24 C -0.109 4.109 25 H 0.146 0.854 26 H 0.154 0.846 27 H 0.159 0.841 28 H 0.182 0.818 29 H 0.168 0.832 30 H 0.174 0.826 31 H 0.180 0.820 32 H 0.344 0.656 33 H 0.349 0.651 34 H 0.149 0.851 35 H 0.151 0.849 36 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.435 -1.639 6.342 14.947 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 -0.533 6.533 2 C 0.328 3.672 3 O -0.581 6.581 4 C -0.105 4.105 5 N 0.032 4.968 6 H 0.255 0.745 7 H 0.250 0.750 8 C -0.072 4.072 9 C -0.130 4.130 10 C -0.069 4.069 11 C -0.122 4.122 12 C -0.068 4.068 13 C -0.129 4.129 14 C 0.309 3.691 15 O -0.555 6.555 16 O -0.435 6.435 17 C -0.070 4.070 18 C -0.094 4.094 19 C -0.090 4.090 20 C -0.163 4.163 21 Br 0.069 6.931 22 C -0.035 4.035 23 Cl -0.006 7.006 24 C -0.129 4.129 25 H 0.164 0.836 26 H 0.172 0.828 27 H 0.177 0.823 28 H 0.199 0.801 29 H 0.185 0.815 30 H 0.192 0.808 31 H 0.197 0.803 32 H 0.182 0.818 33 H 0.186 0.814 34 H 0.166 0.834 35 H 0.169 0.831 36 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 13.676 -0.179 5.775 14.846 hybrid contribution -0.407 -2.212 0.042 2.249 sum 13.269 -2.391 5.817 14.684 Atomic orbital electron populations 1.90906 1.15725 1.87632 1.59063 1.17867 0.87059 0.83886 0.78390 1.90817 1.73061 1.31104 1.63134 1.24205 0.80728 1.10656 0.94920 1.44048 1.17805 1.19676 1.15274 0.74505 0.75005 1.22503 0.94328 1.09731 0.80670 1.20364 0.97989 0.88014 1.06618 1.21744 0.95011 0.93813 0.96311 1.21921 0.93918 1.00978 0.95364 1.21646 1.01284 0.87236 0.96599 1.21899 0.91266 1.00390 0.99381 1.29019 0.84613 0.52790 1.02647 1.93109 1.47634 1.30103 1.84682 1.93438 1.41323 1.27223 1.81545 1.19352 0.97583 0.96500 0.93596 1.21113 0.97386 0.94225 0.96711 1.21207 0.96589 0.99385 0.91787 1.21968 1.00165 0.99719 0.94428 1.96854 1.98357 1.83813 1.14072 1.20626 0.94588 0.96666 0.91638 1.98428 1.58332 1.86497 1.57374 1.20713 1.00719 0.99946 0.91536 0.83604 0.82832 0.82314 0.80105 0.81473 0.80847 0.80294 0.81827 0.81375 0.83371 0.83106 0.84412 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 28. 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 -0.62 -8.69 18.00 -20.22 -0.36 -9.05 16 2 C 0.50 3.84 6.51 36.01 0.23 4.08 16 3 O -0.67 -6.00 15.77 -20.23 -0.32 -6.32 16 4 C 0.00 0.00 2.45 -70.01 -0.17 -0.17 16 5 N -0.47 2.66 1.00 -110.45 -0.11 2.55 16 6 H 0.42 -2.98 6.62 -39.29 -0.26 -3.24 16 7 H 0.42 -2.90 6.57 -39.29 -0.26 -3.15 16 8 C 0.05 -0.28 4.24 -4.97 -0.02 -0.30 16 9 C -0.13 0.99 5.38 -104.29 -0.56 0.43 16 10 C -0.05 0.48 9.66 -39.63 -0.38 0.10 16 11 C -0.10 1.10 10.04 -39.48 -0.40 0.70 16 12 C -0.05 0.51 10.03 -39.63 -0.40 0.11 16 13 C -0.11 0.86 9.76 -39.25 -0.38 0.48 16 14 C 0.32 -1.89 9.69 -38.72 -0.38 -2.26 16 15 O -0.72 1.65 12.18 -57.73 -0.70 0.94 16 16 O -0.61 -0.64 17.29 -57.73 -1.00 -1.64 16 17 C -0.07 0.00 4.82 -104.62 -0.50 -0.51 16 18 C -0.07 -0.01 9.67 -39.59 -0.38 -0.39 16 19 C -0.07 -0.01 9.79 -39.56 -0.39 -0.40 16 20 C -0.08 -0.11 6.23 -39.48 -0.25 -0.36 16 21 Br -0.02 -0.03 32.53 -68.01 -2.21 -2.24 16 22 C -0.01 -0.01 6.32 -39.47 -0.25 -0.26 16 23 Cl -0.04 -0.04 27.75 -51.86 -1.44 -1.48 16 24 C -0.11 0.03 9.08 -39.55 -0.36 -0.33 16 25 H 0.15 -0.16 7.86 -51.93 -0.41 -0.57 16 26 H 0.15 -0.67 6.44 -51.93 -0.33 -1.00 16 27 H 0.16 -0.70 6.00 -51.93 -0.31 -1.01 16 28 H 0.18 -1.92 8.04 -52.49 -0.42 -2.34 16 29 H 0.17 -2.08 8.06 -52.49 -0.42 -2.50 16 30 H 0.17 -2.16 8.06 -52.49 -0.42 -2.58 16 31 H 0.18 -1.31 7.81 -52.49 -0.41 -1.72 16 32 H 0.34 -0.89 8.91 45.56 0.41 -0.48 16 33 H 0.35 -0.37 8.91 45.56 0.41 0.03 16 34 H 0.15 -0.19 8.04 -52.49 -0.42 -0.61 16 35 H 0.15 -0.24 8.06 -52.49 -0.42 -0.66 16 36 H 0.14 -0.39 6.77 -52.48 -0.36 -0.74 16 LS Contribution 344.34 15.07 5.19 5.19 Total: 0.00 -22.54 344.34 -9.18 -31.72 By element: Atomic # 1 Polarization: -16.94 SS G_CDS: -3.64 Total: -20.58 kcal Atomic # 6 Polarization: 5.49 SS G_CDS: -4.58 Total: 0.91 kcal Atomic # 7 Polarization: 2.66 SS G_CDS: -0.11 Total: 2.55 kcal Atomic # 8 Polarization: -13.68 SS G_CDS: -2.38 Total: -16.06 kcal Atomic # 17 Polarization: -0.04 SS G_CDS: -1.44 Total: -1.48 kcal Atomic # 35 Polarization: -0.03 SS G_CDS: -2.21 Total: -2.24 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -22.54 -9.18 -31.72 kcal The number of atoms in the molecule is 36 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. REAL300018405957.mol2 37 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 150.247 kcal (2) G-P(sol) polarization free energy of solvation -22.542 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 127.705 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.178 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.720 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.527 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.56 seconds