cinosulfuron_CONF113_gas

Title:	cinosulfuron_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426909
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF113_gas
S	-2.337515	-1.584685	-0.122384
O	-1.502330	0.942865	1.159905
O	-2.018751	-1.926697	1.246660
O	-3.067741	-2.504083	-0.958493
O	1.269312	1.461392	2.009293
O	-1.537532	-0.481406	-2.821389
O	2.918259	-1.556199	1.486872
O	4.963998	0.819187	-1.735687
N	-0.840717	-1.266549	-0.797506
N	0.653755	-0.313798	-2.304273
N	2.840114	0.253764	-2.038325
N	1.740612	-0.986622	-0.367418
N	3.983878	-0.367105	-0.064937
C	-3.152769	-0.016480	-0.202319
C	-2.651921	1.094814	0.488725
C	-4.313018	0.073439	-0.952495
C	-3.361263	2.291034	0.416655
C	-1.066561	1.998583	1.990027
C	-5.013880	1.266077	-1.011154
C	-4.531653	2.365435	-0.323861
C	0.125390	1.568255	2.806386
C	-0.663985	-0.690901	-2.022833
C	1.780303	-0.351960	-1.537013
C	2.449421	1.441246	2.767992
C	2.865127	-0.956844	0.322336
C	3.906358	0.211340	-1.251873
C	1.743314	-2.195648	1.974170
C	6.152018	0.829426	-0.958144
H	-4.661485	-0.794355	-1.493499
H	-3.009795	3.177568	0.924460
H	-0.028613	-1.339041	-0.178980
H	-1.864645	2.284899	2.684840
H	-0.802746	2.880854	1.395454
H	-5.920292	1.334003	-1.595478
H	-5.064558	3.306259	-0.364376
H	0.261689	2.337086	3.582619
H	-0.097944	0.627584	3.330482
H	0.762093	0.154667	-3.192174
H	3.291640	1.369824	2.082345
H	2.563366	2.356627	3.363385
H	2.494840	0.587130	3.453945
H	0.921842	-1.490467	2.103034
H	2.017565	-2.613544	2.938617
H	1.417593	-2.999788	1.313803
H	6.518468	-0.179063	-0.767345
H	6.003360	1.330360	-0.001432
H	6.880825	1.378478	-1.547868

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	C14	1.769264
S1	N9	1.672544
S1	O3	1.446673
S1	O4	1.441389
O2	C18	1.411927
O2	C15	1.339825
O5	C24	1.403099
O5	C21	1.398333
O6	C22	1.201942
O7	C27	1.423675
O7	C25	1.310799
O8	C28	1.419884
O8	C26	1.312310
N9	C22	1.365295
N9	H31	1.023397
N10	C22	1.399233
N10	C23	1.363545
N10	H38	1.009735
N11	C26	1.325588
N11	C23	1.319627
N12	C23	1.331286
N12	C25	1.319538
N13	C26	1.322658
N13	C25	1.322640
C14	C15	1.401201
C14	C16	1.384568
C15	C17	1.392588
C16	C19	1.384570
C16	H29	1.080362
C17	C20	1.386980
C17	H30	1.080434
C18	C21	1.507439
C18	H32	1.096212
C18	H33	1.096138
C19	C20	1.383294
C19	H34	1.080570
C20	H35	1.082025
C21	H36	1.101007
C21	H37	1.099735
C24	H40	1.097906
C24	H41	1.096407
C24	H39	1.088368
C27	H44	1.090330
C27	H42	1.090276
C27	H43	1.086282
C28	H46	1.090106
C28	H45	1.089835
C28	H47	1.086459

Total SCF energy

	Value	Units
Total Energy	-1781.72103909	Eh
Nuclear Repulsion	3122.20668852	Eh
Electronic Energy	-4903.92772761	Eh
One Electron Energy	-8650.72213265	Eh
Two Electron Energy	3746.79440504	Eh
Potential Energy	-3557.08060605	Eh
Kinetic Energy	1775.35956696	Eh
Virial Ratio	2.00358320
Dispersion correction	-0.027620583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01513	-9.63932	1.37581
y	13.67785	-11.70988	1.96797
z	18.08817	-16.47321	1.61497
μ [Debye]			7.35537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72103909	Eh
Final Single Point Energy	-1781.74865968
Nuclear Repulsion	3122.20668852	Eh
Dispersion correction	-0.027620583	Eh

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