cinosulfuron_CONF329_gas

Title:	cinosulfuron_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426856
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_CONF329_gas
S	-2.274225	-1.571531	-0.058769
O	-1.560353	1.060598	1.019032
O	-1.986032	-1.812453	1.338102
O	-2.928982	-2.575299	-0.859859
O	0.920709	2.883717	2.892698
O	-1.414685	-0.616855	-2.796746
O	3.025846	-1.512412	1.598152
O	5.218881	0.099132	-1.976931
N	-0.765791	-1.228372	-0.700314
N	0.778159	-0.488234	-2.275698
N	3.025464	-0.191827	-2.138523
N	1.840263	-1.002671	-0.271665
N	4.167637	-0.713949	-0.136241
C	-3.163465	-0.056206	-0.259229
C	-2.718049	1.122016	0.352250
C	-4.327995	-0.073299	-1.007420
C	-3.479606	2.276960	0.208535
C	-1.047740	2.217115	1.643798
C	-5.083484	1.079780	-1.140516
C	-4.654153	2.244678	-0.528928
C	0.268884	1.805371	2.290715
C	-0.556427	-0.780947	-1.971773
C	1.916898	-0.566730	-1.529849
C	0.421423	3.242302	4.152652
C	2.998056	-1.066155	0.366404
C	4.113607	-0.282536	-1.385058
C	1.815691	-1.974830	2.186866
C	6.435316	0.034108	-1.244566
H	-4.635899	-0.990383	-1.488610
H	-3.167877	3.207238	0.662289
H	0.031585	-1.276907	-0.062787
H	-1.755996	2.594381	2.390870
H	-0.868331	3.014764	0.913834
H	-5.993182	1.066412	-1.723530
H	-5.234012	3.152772	-0.628065
H	0.081743	0.990539	3.005405
H	0.935441	1.416399	1.516854
H	0.915853	-0.154957	-3.219081
H	-0.581318	3.684132	4.113192
H	0.384161	2.387012	4.838687
H	1.096267	3.986514	4.572859
H	2.086571	-2.312796	3.182774
H	1.386157	-2.806675	1.627904
H	1.069698	-1.183726	2.266164
H	7.202974	0.391780	-1.924944
H	6.664117	-0.985351	-0.935004
H	6.405522	0.667445	-0.358240

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	1.768373
S1	N9	1.674727
S1	O3	1.446495
S1	O4	1.441528
O2	C18	1.410899
O2	C15	1.337397
O5	C24	1.401911
O5	C21	1.396456
O6	C22	1.201713
O7	C27	1.422986
O7	C25	1.310390
O8	C28	1.421373
O8	C26	1.310578
N9	C22	1.364049
N9	H31	1.022059
N10	C22	1.399704
N10	C23	1.363517
N10	H38	1.009953
N11	C26	1.326647
N11	C23	1.319073
N12	C23	1.333771
N12	C25	1.323498
N13	C26	1.322339
N13	C25	1.320841
C14	C15	1.400182
C14	C16	1.384273
C15	C17	1.390870
C16	C19	1.384944
C16	H29	1.080459
C17	C20	1.387247
C17	H30	1.080965
C18	C21	1.523658
C18	H32	1.096391
C18	H33	1.096029
C19	C20	1.383963
C19	H34	1.080571
C20	H35	1.081989
C21	H36	1.099889
C21	H37	1.092913
C24	H40	1.097066
C24	H39	1.096476
C24	H41	1.088963
C27	H43	1.090369
C27	H44	1.090247
C27	H42	1.086016
C28	H47	1.089760
C28	H46	1.089713
C28	H45	1.086344

Total SCF energy

	Value	Units
Total Energy	-1781.71826128	Eh
Nuclear Repulsion	3045.50083460	Eh
Electronic Energy	-4827.21909588	Eh
One Electron Energy	-8496.76043697	Eh
Two Electron Energy	3669.54134109	Eh
Potential Energy	-3557.07346306	Eh
Kinetic Energy	1775.35520178	Eh
Virial Ratio	2.00358411
Dispersion correction	-0.025305411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98255	-5.03932	0.94323
y	16.35921	-14.63704	1.72217
z	18.24306	-17.04638	1.19669
μ [Debye]			5.84481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71826128	Eh
Final Single Point Energy	-1781.74356669
Nuclear Repulsion	3045.5008346	Eh
Dispersion correction	-0.025305411	Eh

Report data

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