bensulfuron_CONF600_octanol

Title:	bensulfuron_CONF600_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427408
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF600_octanol
S	0.861857	0.575372	-0.506231
O	1.832763	0.579735	0.571788
O	0.422808	1.843116	-1.063102
O	4.904213	0.137527	0.273210
O	3.847888	-1.694276	-0.438953
O	0.315260	-2.144052	0.631498
O	-5.960684	-1.270306	3.047957
O	-4.078692	2.327816	0.799215
N	-0.556968	-0.143779	-0.009982
N	-1.811626	-1.661487	1.214555
N	-3.887923	-1.471618	2.118650
N	-2.944494	0.352925	0.961805
C	1.468998	-0.475469	-1.829441
C	2.652205	0.209631	-2.445159
C	3.911078	0.240466	-1.831934
C	2.459040	0.923312	-3.621945
C	4.940334	0.979442	-2.407135
C	3.496445	1.631988	-4.207552
C	4.738833	1.664158	-3.595550
C	4.194248	-0.550782	-0.600918
C	-0.608222	-1.359700	0.618809
C	-2.926870	-0.882250	1.433387
C	-4.962918	-0.738205	2.367601
C	-4.023059	1.082038	1.229506
C	-5.094381	0.581003	1.949171
C	5.234281	-0.512656	1.500681
C	-5.853351	-2.624574	3.478074
C	-2.976865	2.858098	0.066422
H	0.652383	-0.582842	-2.543405
H	1.693895	-1.449302	-1.401525
H	1.483077	0.917142	-4.090230
H	-1.385629	0.463973	0.077057
H	5.914535	1.010144	-1.937916
H	3.328448	2.166339	-5.133059
H	5.552645	2.222121	-4.038773
H	-1.855517	-2.588763	1.616935
H	-5.970645	1.173197	2.167680
H	5.881630	-1.374124	1.336506
H	5.764057	0.225898	2.095664
H	4.339066	-0.829282	2.035445
H	-5.771085	-3.309205	2.634063
H	-5.003211	-2.771615	4.143641
H	-6.771935	-2.833906	4.019760
H	-2.830779	2.332650	-0.877819
H	-3.235699	3.891934	-0.145153
H	-2.055430	2.839267	0.648964

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.795486
S1	N9	1.666285
S1	O3	1.452599
S1	O2	1.450794
O4	C26	1.427714
O4	C20	1.319818
O5	C20	1.205727
O6	C21	1.211688
O7	C27	1.424978
O7	C23	1.319679
O8	C28	1.425555
O8	C24	1.319170
N9	C21	1.369843
N9	H32	1.031318
N10	C22	1.377994
N10	C21	1.376288
N10	H36	1.011769
N11	C23	1.324947
N11	C22	1.319304
N12	C24	1.329125
N12	C22	1.322255
C13	C14	1.499483
C13	H29	1.090015
C13	H30	1.087217
C14	C15	1.400627
C14	C16	1.389776
C15	C20	1.490523
C15	C17	1.391513
C16	C18	1.386134
C16	H31	1.082512
C17	C19	1.386279
C17	H33	1.081747
C18	C19	1.385319
C18	H34	1.081812
C19	H35	1.081693
C23	C25	1.390207
C24	C25	1.384444
C25	H37	1.079944
C26	H38	1.090019
C26	H40	1.089786
C26	H39	1.086338
C27	H41	1.089882
C27	H42	1.089651
C27	H43	1.086757
C28	H44	1.090426
C28	H46	1.090299
C28	H45	1.086543

Solvation input


CPCM Dielectric	-0.04468478Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.53369334	Eh
Nuclear Repulsion	2903.54372683	Eh
Electronic Energy	-4668.07742017	Eh
One Electron Energy	-8191.79072902	Eh
Two Electron Energy	3523.71330885	Eh
Potential Energy	-3522.68610351	Eh
Kinetic Energy	1758.15241018	Eh
Virial Ratio	2.00362954
Dispersion correction	-0.024056415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26404	-1.56726	-1.83131
y	0.88505	-0.71638	0.16867
z	0.22195	-0.67416	-0.45221
μ [Debye]			4.81376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53369334	Eh
Final Single Point Energy	-1764.55774975
CPCM Dielectric	-0.04468478	Eh
Nuclear Repulsion	2903.54372683	Eh
Dispersion correction	-0.024056415	Eh

Report data

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