bensulfuron_CONF508_water

Title:	bensulfuron_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427376
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_CONF508_water
S	1.424073	-1.832696	-0.551532
O	0.952090	-1.462909	-1.875374
O	1.626613	-3.232098	-0.229940
O	1.966598	1.003547	-3.688724
O	3.627288	-0.318891	-3.004303
O	1.178210	-1.858208	2.427512
O	-3.396522	0.662192	-1.061471
O	-5.137238	0.491008	3.235888
N	0.276440	-1.168827	0.458426
N	-0.857631	-0.886298	2.461711
N	-2.110254	-0.100496	0.668725
N	-2.987991	-0.193546	2.857431
C	2.935300	-0.945928	-0.171620
C	2.753411	0.535938	-0.259108
C	2.644910	1.228191	-1.471781
C	2.634711	1.244293	0.931641
C	2.435417	2.604729	-1.462995
C	2.446402	2.617466	0.934393
C	2.349576	3.300066	-0.267314
C	2.804226	0.537888	-2.781244
C	0.262853	-1.346461	1.813621
C	-2.036050	-0.370982	1.960469
C	-3.266151	0.383042	0.224321
C	-4.133169	0.292887	2.399041
C	-4.344188	0.607309	1.061727
C	2.037275	0.437061	-4.999004
C	-2.293770	0.432878	-1.935788
C	-4.971430	0.164979	4.613717
H	3.671677	-1.341424	-0.871304
H	3.230824	-1.255210	0.830155
H	2.701816	0.713007	1.872793
H	-0.534555	-0.699407	0.032211
H	2.360821	3.148308	-2.394692
H	2.374583	3.148847	1.873595
H	2.206476	4.371813	-0.278372
H	-0.848263	-1.038629	3.461627
H	-5.284459	0.997678	0.701353
H	1.787172	-0.623296	-4.981947
H	1.300342	0.969511	-5.592430
H	3.023049	0.571957	-5.442377
H	-2.014519	-0.620456	-1.965581
H	-2.635077	0.732377	-2.922602
H	-1.430475	1.040595	-1.663390
H	-4.195386	0.770633	5.080436
H	-5.926124	0.386178	5.082518
H	-4.740268	-0.890240	4.754472

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	1.792902
S1	N9	1.666673
S1	O2	1.453296
S1	O3	1.450093
O4	C26	1.429243
O4	C20	1.319840
O5	C20	1.208824
O6	C21	1.215165
O7	C27	1.425860
O7	C23	1.322188
O8	C28	1.425553
O8	C24	1.322013
N9	C21	1.366855
N9	H32	1.029431
N10	C22	1.380386
N10	C21	1.373774
N10	H36	1.011496
N11	C23	1.329437
N11	C22	1.321844
N12	C24	1.325960
N12	C22	1.319930
C13	C14	1.495548
C13	H29	1.090058
C13	H30	1.089286
C14	C15	1.400558
C14	C16	1.390590
C15	C20	1.488823
C15	C17	1.392416
C16	C18	1.386027
C16	H31	1.082837
C17	C19	1.385827
C17	H33	1.081250
C18	C19	1.385431
C18	H34	1.081492
C19	H35	1.081315
C23	C25	1.383368
C24	C25	1.389892
C25	H37	1.079985
C26	H38	1.089587
C26	H40	1.089278
C26	H39	1.085692
C27	H43	1.090321
C27	H41	1.090129
C27	H42	1.086274
C28	H44	1.089444
C28	H46	1.089374
C28	H45	1.086344

Solvation input


CPCM Dielectric	-0.05107592Eh
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	-1764.53221935	Eh
Nuclear Repulsion	2999.08066155	Eh
Electronic Energy	-4763.61288090	Eh
One Electron Energy	-8381.75305871	Eh
Two Electron Energy	3618.14017781	Eh
Potential Energy	-3522.65475814	Eh
Kinetic Energy	1758.12253879	Eh
Virial Ratio	2.00364575
Dispersion correction	-0.025941523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76125	2.62009	-2.14117
y	10.36575	-6.89107	3.47468
z	-2.70299	3.51981	0.81682
μ [Debye]			10.57986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53221935	Eh
Final Single Point Energy	-1764.55816088
CPCM Dielectric	-0.05107592	Eh
Nuclear Repulsion	2999.08066155	Eh
Dispersion correction	-0.025941523	Eh

Report data

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