bensulfuron_CONF468_water

Title:	bensulfuron_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427396
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_CONF468_water
S	2.232053	-1.546572	-0.651429
O	2.641854	-0.391762	-1.434698
O	2.898106	-2.816488	-0.855996
O	3.728909	1.347722	0.779797
O	2.532559	2.781282	-0.436516
O	0.198178	-3.592834	0.186991
O	-5.096235	0.522501	0.510498
O	-1.435354	2.105034	-1.855338
N	0.602299	-1.684096	-0.991178
N	-1.540851	-2.228635	-0.274823
N	-3.327868	-0.868488	0.099233
N	-1.475851	-0.063060	-1.121702
C	2.285736	-1.133306	1.102359
C	1.291686	-0.059482	1.427823
C	1.397125	1.277209	1.011845
C	0.135409	-0.458082	2.092765
C	0.332046	2.148653	1.226584
C	-0.905721	0.425253	2.333530
C	-0.814273	1.731365	1.882931
C	2.595164	1.869051	0.353456
C	-0.210254	-2.570017	-0.322159
C	-2.131103	-0.988227	-0.442541
C	-3.900163	0.322226	-0.016492
C	-2.055121	1.130549	-1.213698
C	-3.298715	1.392283	-0.666273
C	4.937685	1.811622	0.174631
C	-5.736183	-0.545379	1.206397
C	-0.192782	1.834621	-2.499125
H	3.325990	-0.881591	1.304558
H	2.059812	-2.052627	1.642112
H	0.047262	-1.482444	2.432800
H	0.139338	-0.819740	-1.314621
H	0.406622	3.174243	0.892418
H	-1.784613	0.086991	2.864720
H	-1.624522	2.427470	2.048511
H	-2.111130	-2.898923	0.224350
H	-3.769975	2.360830	-0.744053
H	4.921804	1.669820	-0.905160
H	5.114730	2.861786	0.402137
H	5.733442	1.211483	0.604309
H	-5.923191	-1.397086	0.553839
H	-5.153767	-0.870811	2.067668
H	-6.684913	-0.142452	1.549044
H	0.120413	2.775932	-2.940146
H	0.569252	1.509179	-1.794340
H	-0.306060	1.090801	-3.287177

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	1.802621
S1	N9	1.670461
S1	O2	1.454315
S1	O3	1.448503
O4	C26	1.429185
O4	C20	1.318684
O5	C20	1.208363
O6	C21	1.213345
O7	C27	1.426246
O7	C23	1.322277
O8	C28	1.425332
O8	C24	1.321149
N9	C21	1.375749
N9	H32	1.032502
N10	C22	1.383885
N10	C21	1.374507
N10	H36	1.011770
N11	C23	1.326165
N11	C22	1.319130
N12	C24	1.329932
N12	C22	1.321571
C13	C14	1.499053
C13	H30	1.089737
C13	H29	1.089208
C14	C15	1.403887
C14	C16	1.392123
C15	C20	1.489648
C15	C17	1.392810
C16	C18	1.386434
C16	H31	1.082918
C17	C19	1.385268
C17	H33	1.081232
C18	C19	1.384677
C18	H34	1.081219
C19	H35	1.080964
C23	C25	1.388876
C24	C25	1.383729
C25	H37	1.079916
C26	H38	1.089178
C26	H39	1.089013
C26	H40	1.085366
C27	H42	1.089450
C27	H41	1.089132
C27	H43	1.086207
C28	H46	1.089553
C28	H45	1.087810
C28	H44	1.085660

Solvation input


CPCM Dielectric	-0.05199469Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52922912	Eh
Nuclear Repulsion	3176.47828572	Eh
Electronic Energy	-4941.00751484	Eh
One Electron Energy	-8735.84486142	Eh
Two Electron Energy	3794.83734658	Eh
Potential Energy	-3522.66526255	Eh
Kinetic Energy	1758.13603342	Eh
Virial Ratio	2.00363635
Dispersion correction	-0.034028395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.56241	1.92240	-2.64001
y	8.56687	-7.13627	1.43060
z	5.42469	-3.23881	2.18587
μ [Debye]			9.44042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52922912	Eh
Final Single Point Energy	-1764.56325751
CPCM Dielectric	-0.05199469	Eh
Nuclear Repulsion	3176.47828572	Eh
Dispersion correction	-0.034028395	Eh

Report data

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