Wall clock time and date at job start Tue Jan 14 2020 11:31:27 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 1.21928 * 1 3 3 O 1.21918 * 119.99555 * 2 1 4 4 C 1.50696 * 119.99833 * 179.72753 * 2 1 3 5 5 C 1.54645 * 110.41545 * 255.13628 * 4 2 1 6 6 N 1.48235 * 104.66786 * 217.50748 * 5 4 2 7 7 C 1.34771 * 127.75445 * 219.03510 * 6 5 4 8 8 O 1.21579 * 120.00365 * 179.97438 * 7 6 5 9 9 N 1.34776 * 119.99790 * 359.97438 * 7 6 5 10 10 C 1.39192 * 120.00116 * 175.43733 * 9 7 6 11 11 C 1.35164 * 120.00462 * 35.00124 * 10 9 7 12 12 C 1.40118 * 122.27406 * 179.82221 * 11 10 9 13 13 C 1.34672 * 122.50927 * 0.44452 * 12 11 10 14 14 C 1.47645 * 120.35394 * 359.78516 * 13 12 11 15 15 C 1.48117 * 117.49643 * 0.02564 * 14 13 12 16 16 N 1.32240 * 116.67642 * 179.97438 * 15 14 13 17 Xx 1.67118 * 100.50152 * 359.97438 * 16 15 14 18 17 N 1.32730 * 125.97364 * 179.97438 * 14 13 12 19 18 C 1.48376 * 104.49238 * 39.02370 * 6 5 4 20 19 C 1.53364 * 110.41658 * 140.00024 * 4 2 1 21 20 C 1.52776 * 115.67797 * 349.50406 * 20 4 2 22 21 C 1.53966 * 86.78068 * 217.44077 * 21 20 4 23 22 C 1.52791 * 115.64515 * 248.53040 * 20 4 2 24 23 H 1.09001 * 110.37576 * 17.63248 * 4 2 1 25 24 H 1.08993 * 110.39943 * 336.30750 * 5 4 2 26 25 H 1.09001 * 110.39349 * 98.71493 * 5 4 2 27 26 H 0.96996 * 120.00438 * 355.44319 * 9 7 6 28 27 H 1.07996 * 118.86058 * 0.02562 * 11 10 9 29 28 H 1.08008 * 118.74741 * 180.27216 * 12 11 10 30 29 H 1.08002 * 119.82950 * 179.80645 * 13 12 11 31 30 H 1.08999 * 110.45215 * 202.59059 * 19 6 5 32 31 H 1.08995 * 110.56709 * 80.08060 * 19 6 5 33 32 H 1.09001 * 113.66549 * 331.91527 * 21 20 4 34 33 H 1.09007 * 113.66244 * 102.97129 * 21 20 4 35 34 H 1.08995 * 113.58847 * 270.08760 * 22 21 20 36 35 H 1.09001 * 113.58454 * 139.27301 * 22 21 20 37 36 H 1.09007 * 113.65960 * 257.05565 * 23 20 4 38 37 H 1.08997 * 113.66669 * 28.02122 * 23 20 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 2.5644 -1.5797 1.4083 6 7 3.8838 -2.2015 1.1438 7 6 4.4669 -3.2159 1.8126 8 8 5.5622 -3.6187 1.4717 9 7 3.8359 -3.7838 2.8594 10 6 4.3936 -4.8920 3.4905 11 6 5.7359 -4.9985 3.6079 12 6 6.3475 -6.0910 4.2370 13 6 5.6429 -7.1129 4.7595 14 6 4.1681 -7.1149 4.6899 15 6 3.5131 -5.9619 4.0301 16 7 2.1919 -5.9806 3.9764 17 7 3.3664 -8.0599 5.1653 18 6 4.4181 -1.4566 -0.0229 19 6 3.1938 -1.2223 -0.9181 20 6 3.2601 0.0102 -1.8184 21 6 3.8379 -0.9193 -2.9014 22 6 3.1262 -2.0792 -2.1813 23 1 1.3191 -2.1221 -0.2994 24 1 2.6875 -0.6467 1.9581 25 1 1.9249 -2.2668 1.9626 26 1 2.9930 -3.4204 3.1729 27 1 6.3583 -4.2129 3.2059 28 1 7.4253 -6.1158 4.3030 29 1 6.1594 -7.9352 5.2323 30 1 5.1644 -2.0538 -0.5468 31 1 4.8462 -0.5055 0.2935 32 1 2.2825 0.4210 -2.0706 33 1 3.9630 0.7679 -1.4718 34 1 4.9251 -0.9931 -2.8781 35 1 3.4479 -0.7210 -3.8997 36 1 3.7222 -2.9902 -2.1243 37 1 2.1108 -2.2584 -2.5347 RHF calculation, no. of doubly occupied orbitals= 57 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) 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013458648.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:31:27 Heat of formation + Delta-G solvation = 58.169207 kcal Electronic energy + Delta-G solvation = -26086.339755 eV Core-core repulsion = 22175.356226 eV Total energy + Delta-G solvation = -3910.983529 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 299.128 amu Computer time = 3.73 seconds Orbital eigenvalues (eV) -42.29482 -41.25354 -39.54308 -38.83312 -36.87951 -36.29661 -35.13631 -34.83389 -33.01712 -31.65301 -29.86468 -28.65505 -26.63307 -26.61431 -25.70715 -23.42619 -22.84378 -22.08041 -20.72373 -20.38339 -19.46054 -19.10497 -17.98059 -17.40131 -17.09020 -16.65175 -16.51474 -16.17798 -16.04895 -15.88897 -15.49857 -15.06245 -14.91479 -14.79257 -14.61643 -14.25820 -14.04720 -13.71936 -13.39765 -13.20271 -13.02650 -12.94152 -12.57804 -12.47062 -12.02860 -11.87921 -11.52077 -11.41734 -11.19710 -11.09145 -11.04828 -10.28720 -10.11874 -9.97897 -9.47687 -9.23737 -8.96020 -2.81727 -1.32193 0.51676 0.91992 1.11385 1.75250 2.35192 2.40404 2.72924 2.92686 3.34296 3.41361 3.49819 3.55531 3.74957 3.87442 4.03793 4.06886 4.12524 4.17727 4.26820 4.35835 4.41369 4.56080 4.59721 4.65398 4.75951 4.80651 4.82581 4.91767 4.93265 5.02123 5.07223 5.12700 5.21523 5.27268 5.28373 5.40263 5.44233 5.58475 5.69161 5.80309 6.49845 7.09891 8.04671 8.39437 Molecular weight = 299.13amu Principal moments of inertia in cm(-1) A = 0.022746 B = 0.004210 C = 0.003844 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1230.696673 B = 6648.757333 C = 7283.269579 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.750 6.750 2 C 0.491 3.509 3 O -0.705 6.705 4 C -0.151 4.151 5 C 0.130 3.870 6 N -0.625 5.625 7 C 0.734 3.266 8 O -0.578 6.578 9 N -0.666 5.666 10 C 0.194 3.806 11 C -0.104 4.104 12 C 0.002 3.998 13 C -0.098 4.098 14 C 0.192 3.808 15 C 0.159 3.841 16 N -0.451 5.451 17 N -0.329 5.329 18 C 0.162 3.838 19 C -0.086 4.086 20 C -0.101 4.101 21 C -0.127 4.127 22 C -0.121 4.121 23 H 0.065 0.935 24 H 0.068 0.932 25 H 0.081 0.919 26 H 0.413 0.587 27 H 0.166 0.834 28 H 0.208 0.792 29 H 0.207 0.793 30 H 0.106 0.894 31 H 0.079 0.921 32 H 0.041 0.959 33 H 0.063 0.937 34 H 0.107 0.893 35 H 0.074 0.926 36 H 0.085 0.915 37 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.358 -13.748 6.174 25.329 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 -0.670 6.670 2 C 0.329 3.671 3 O -0.622 6.622 4 C -0.173 4.173 5 C 0.007 3.993 6 N -0.361 5.361 7 C 0.437 3.563 8 O -0.456 6.456 9 N -0.312 5.312 10 C 0.090 3.910 11 C -0.131 4.131 12 C -0.021 4.021 13 C -0.124 4.124 14 C -0.038 4.038 15 C -0.076 4.076 16 N -0.207 5.207 17 N -0.085 5.085 18 C 0.040 3.960 19 C -0.087 4.087 20 C -0.139 4.139 21 C -0.164 4.164 22 C -0.158 4.158 23 H 0.083 0.917 24 H 0.086 0.914 25 H 0.099 0.901 26 H 0.251 0.749 27 H 0.184 0.816 28 H 0.225 0.775 29 H 0.224 0.776 30 H 0.124 0.876 31 H 0.097 0.903 32 H 0.060 0.940 33 H 0.082 0.918 34 H 0.126 0.874 35 H 0.092 0.908 36 H 0.103 0.897 37 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 18.430 -14.826 6.410 24.506 hybrid contribution -1.178 0.716 0.036 1.379 sum 17.251 -14.110 6.446 23.200 Atomic orbital electron populations 1.90612 1.20818 1.91481 1.64053 1.18624 0.85441 0.87933 0.75055 1.90585 1.73852 1.35868 1.61878 1.22908 0.97919 1.00012 0.96461 1.22088 0.83379 0.97518 0.96323 1.48160 1.20129 1.34246 1.33552 1.15057 0.83548 0.78844 0.78831 1.90871 1.19578 1.65293 1.69871 1.42387 1.27876 1.28806 1.32129 1.17663 0.90803 0.83171 0.99346 1.21274 0.91758 1.01954 0.98143 1.21425 1.03587 0.88822 0.88245 1.22419 0.78272 1.03922 1.07765 1.27492 0.96294 0.88394 0.91598 1.25210 0.93341 0.88842 1.00213 1.87896 1.08870 1.28666 0.95293 1.87972 1.04115 1.09596 1.06856 1.21894 0.94450 0.95869 0.83784 1.22051 0.93505 0.99078 0.94030 1.22542 0.99976 0.95438 0.95984 1.22998 1.01122 0.94581 0.97674 1.22813 1.00794 0.97718 0.94464 0.91670 0.91404 0.90084 0.74945 0.81632 0.77482 0.77610 0.87612 0.90318 0.93976 0.91798 0.87430 0.90766 0.89668 0.91632 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.75 -53.93 18.00 19.03 0.34 -53.59 16 2 C 0.49 30.74 5.83 71.23 0.42 31.15 16 3 O -0.71 -46.54 15.34 19.06 0.29 -46.25 16 4 C -0.15 -7.16 3.27 -10.86 -0.04 -7.19 16 5 C 0.13 5.08 6.44 86.61 0.56 5.64 16 6 N -0.63 -20.64 3.33 -826.38 -2.75 -23.39 16 7 C 0.73 21.87 8.38 179.06 1.50 23.37 16 8 O -0.58 -17.48 14.01 -3.96 -0.06 -17.54 16 9 N -0.67 -17.57 5.31 -312.15 -1.66 -19.22 16 10 C 0.19 4.32 6.51 40.06 0.26 4.59 16 11 C -0.10 -1.53 8.55 22.02 0.19 -1.34 16 12 C 0.00 0.01 9.83 21.91 0.22 0.23 16 13 C -0.10 -0.76 10.27 23.94 0.25 -0.52 16 14 C 0.19 3.90 7.36 44.12 0.32 4.22 16 15 C 0.16 4.11 7.34 44.51 0.33 4.44 16 16 N -0.45 -15.16 19.00 -42.74 -0.81 -15.97 16 17 N -0.33 -8.55 19.05 -43.27 -0.82 -9.37 16 18 C 0.16 5.28 6.27 86.18 0.54 5.82 16 19 C -0.09 -3.30 1.07 -52.05 -0.06 -3.35 16 20 C -0.10 -4.12 5.37 30.85 0.17 -3.95 16 21 C -0.13 -3.69 7.94 31.24 0.25 -3.45 16 22 C -0.12 -3.91 7.19 30.85 0.22 -3.69 16 23 H 0.06 3.14 7.95 -2.39 -0.02 3.12 16 24 H 0.07 2.83 7.86 -2.39 -0.02 2.82 16 25 H 0.08 2.87 6.94 -2.39 -0.02 2.86 16 26 H 0.41 11.07 7.26 -92.71 -0.67 10.40 16 27 H 0.17 2.65 6.03 -2.91 -0.02 2.63 16 28 H 0.21 -0.91 8.06 -2.91 -0.02 -0.93 16 29 H 0.21 -0.02 8.06 -2.91 -0.02 -0.04 16 30 H 0.11 2.97 7.66 -2.39 -0.02 2.95 16 31 H 0.08 2.57 8.04 -2.39 -0.02 2.55 16 32 H 0.04 2.11 6.50 -2.39 -0.02 2.10 16 33 H 0.06 2.57 8.04 -2.38 -0.02 2.55 16 34 H 0.11 2.48 8.14 -2.39 -0.02 2.46 16 35 H 0.07 2.01 8.14 -2.39 -0.02 1.99 16 36 H 0.08 2.37 8.04 -2.38 -0.02 2.35 16 37 H 0.06 2.31 8.13 -2.39 -0.02 2.29 16 Total: -1.00 -88.00 310.50 -1.28 -89.28 By element: Atomic # 1 Polarization: 41.02 SS G_CDS: -0.94 Total: 40.08 kcal Atomic # 6 Polarization: 50.85 SS G_CDS: 5.12 Total: 55.97 kcal Atomic # 7 Polarization: -61.92 SS G_CDS: -6.04 Total: -67.96 kcal Atomic # 8 Polarization: -117.96 SS G_CDS: 0.58 Total: -117.38 kcal Total: -88.00 -1.28 -89.28 kcal The number of atoms in the molecule is 37 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. REAL300013458648.mol2 38 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 147.453 kcal (2) G-P(sol) polarization free energy of solvation -88.001 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 59.452 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.283 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.284 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.169 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.73 seconds