bensulfuron_CONF503_water

Title:	bensulfuron_CONF503_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427380
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_CONF503_water
S	0.474341	-2.683719	-1.197689
O	-0.767999	-3.150205	-1.788028
O	1.396883	-3.640506	-0.622454
O	0.466357	2.075619	-0.658512
O	0.072856	0.976620	-2.553658
O	1.867314	-1.566801	1.297894
O	-3.843600	0.434398	-0.370583
O	-2.687062	3.043619	3.292631
N	-0.000116	-1.595203	-0.029019
N	0.158807	-0.200051	1.817205
N	-1.861238	0.088900	0.710156
N	-1.252955	1.422232	2.558634
C	1.329978	-1.675881	-2.420934
C	2.348962	-0.791620	-1.775783
C	2.066330	0.503868	-1.311547
C	3.606042	-1.332784	-1.536369
C	3.045909	1.206684	-0.611583
C	4.579277	-0.618191	-0.857889
C	4.295238	0.653043	-0.387707
C	0.769385	1.182420	-1.586147
C	0.759987	-1.160320	1.031636
C	-1.039146	0.463609	1.676131
C	-3.006311	0.755333	0.601301
C	-2.405449	2.068637	2.445888
C	-3.349116	1.779058	1.466021
C	-0.654260	2.929102	-0.900351
C	-3.463505	-0.581037	-1.298248
C	-1.742471	3.375913	4.308341
H	0.560798	-1.144751	-2.973232
H	1.795190	-2.398787	-3.094216
H	3.827012	-2.331383	-1.889651
H	-0.938545	-1.174753	-0.120903
H	2.845807	2.206000	-0.252634
H	5.553242	-1.058044	-0.691856
H	5.044832	1.219891	0.147069
H	0.738023	0.121433	2.581605
H	-4.277533	2.323607	1.378403
H	-0.429852	3.638143	-1.697271
H	-1.549875	2.371555	-1.167271
H	-0.822409	3.474400	0.023673
H	-3.323782	-1.544341	-0.807780
H	-4.287853	-0.660882	-2.000778
H	-2.561349	-0.305943	-1.846990
H	-0.793975	3.704319	3.885002
H	-2.188340	4.195803	4.864090
H	-1.566658	2.539400	4.983606

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	1.801161
S1	N9	1.666063
S1	O2	1.452418
S1	O3	1.448247
O4	C26	1.429231
O4	C20	1.322927
O5	C20	1.209787
O6	C21	1.209253
O7	C27	1.426935
O7	C23	1.322350
O8	C28	1.426302
O8	C24	1.321692
N9	C21	1.375452
N9	H32	1.032410
N10	C21	1.378642
N10	C22	1.376749
N10	H36	1.011509
N11	C23	1.329351
N11	C22	1.322630
N12	C24	1.326195
N12	C22	1.320411
C13	C14	1.495482
C13	H30	1.091936
C13	H29	1.085712
C14	C15	1.404879
C14	C16	1.389398
C15	C20	1.489263
C15	C17	1.394086
C16	C18	1.384978
C16	H31	1.082052
C17	C19	1.384724
C17	H33	1.080517
C18	C19	1.384841
C18	H34	1.081501
C19	H35	1.081292
C23	C25	1.383210
C24	C25	1.390864
C25	H37	1.079893
C26	H38	1.090037
C26	H39	1.088224
C26	H40	1.086022
C27	H43	1.091183
C27	H41	1.089971
C27	H42	1.086036
C28	H44	1.089363
C28	H46	1.089333
C28	H45	1.086221

Solvation input


CPCM Dielectric	-0.05241610Eh
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	-1764.52860372	Eh
Nuclear Repulsion	3149.56109099	Eh
Electronic Energy	-4914.08969472	Eh
One Electron Energy	-8682.68637611	Eh
Two Electron Energy	3768.59668140	Eh
Potential Energy	-3522.65943620	Eh
Kinetic Energy	1758.13083247	Eh
Virial Ratio	2.00363896
Dispersion correction	-0.032073223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36241	2.06417	-0.29824
y	14.23551	-10.40436	3.83115
z	1.38754	-0.61044	0.77710
μ [Debye]			9.96519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52860372	Eh
Final Single Point Energy	-1764.56067695
CPCM Dielectric	-0.0524161	Eh
Nuclear Repulsion	3149.56109099	Eh
Dispersion correction	-0.032073223	Eh

Report data

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