metazosulfuron_CONF26_gas

Title:	metazosulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429995
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF26_gas
Cl	-3.698861	0.905665	2.858238
S	-1.491806	-0.876632	-1.897691
O	-2.044399	2.660342	0.809854
O	0.636473	2.421130	0.260600
O	-1.363897	0.420235	-2.517637
O	-2.058234	-1.993155	-2.608262
O	-0.537970	-3.020021	-0.092121
O	3.542300	1.359636	-2.041874
O	5.825340	-1.086167	1.178030
N	-3.359818	-1.522260	0.041184
N	-3.912256	-1.086946	1.160351
N	0.044866	-1.242146	-1.386953
N	-0.190907	1.325070	0.277764
N	1.570037	-2.237869	0.055411
N	2.534217	-0.415769	-1.020208
N	3.691572	-1.661379	0.616422
C	-2.399356	-0.684101	-0.395903
C	-2.323780	0.364023	0.503186
C	-1.176177	3.760881	1.074071
C	-1.427915	1.513734	0.514111
C	-0.022849	3.658267	0.095037
C	-3.303692	0.038553	1.448466
C	-0.748151	3.770197	2.529088
C	-3.835438	-2.777293	-0.513681
C	0.288609	-2.221437	-0.460346
C	2.638538	-1.389853	-0.133757
C	3.591659	0.374942	-1.166534
C	4.739564	-0.867601	0.456861
C	4.757713	0.194145	-0.439318
C	2.356227	1.543199	-2.802347
C	5.810562	-2.147438	2.118604
H	-1.765476	4.653976	0.855319
H	0.725913	4.430994	0.272445
H	-0.393558	3.763052	-0.932596
H	-0.187222	4.679844	2.745904
H	-0.113967	2.919517	2.777218
H	-1.618794	3.749629	3.182959
H	-4.536663	-3.179780	0.208954
H	-3.008415	-3.464841	-0.653060
H	-4.339649	-2.616088	-1.462280
H	0.760412	-0.514109	-1.498242
H	1.722565	-2.957217	0.746106
H	5.617861	0.834344	-0.559726
H	2.135901	0.674167	-3.424047
H	2.550865	2.398029	-3.444326
H	1.497223	1.756729	-2.167616
H	6.784657	-2.126097	2.599984
H	5.664486	-3.114530	1.636744
H	5.031382	-2.012665	2.869477

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.701617
S2	O5	1.443107
S2	C17	1.765243
S2	O6	1.439575
S2	N12	1.660065
O3	C19	1.426466
O3	C20	1.335001
O4	C21	1.411604
O4	N13	1.373390
O7	C25	1.206880
O8	C27	1.318438
O8	C30	1.420839
O9	C31	1.418166
O9	C28	1.321653
N10	N11	1.321825
N10	C17	1.347606
N10	C24	1.452308
N11	C22	1.311529
N12	H41	1.026854
N12	C25	1.370045
N13	C20	1.273437
N14	H42	1.008854
N14	C26	1.377175
N14	C25	1.381424
N15	C27	1.328465
N15	C26	1.321180
N16	C26	1.321127
N16	C28	1.324323
C17	C18	1.382981
C18	C22	1.399897
C18	C20	1.457576
C19	C21	1.516312
C19	C23	1.516696
C19	H32	1.092128
C21	H33	1.090516
C21	H34	1.097467
C23	H35	1.090462
C23	H36	1.089685
C23	H37	1.089031
C24	H40	1.086304
C24	H39	1.084489
C24	H38	1.084396
C27	C29	1.386078
C28	C29	1.389522
C29	H43	1.078984
C30	H45	1.086626
C30	H46	1.089204
C30	H44	1.090995
C31	H47	1.086758
C31	H49	1.090457
C31	H48	1.090318

Total SCF energy

	Value	Units
Total Energy	-2350.77876849	Eh
Nuclear Repulsion	3856.33175410	Eh
Electronic Energy	-6207.11052260	Eh
One Electron Energy	-10899.96888811	Eh
Two Electron Energy	4692.85836552	Eh
Potential Energy	-4694.25389683	Eh
Kinetic Energy	2343.47512834	Eh
Virial Ratio	2.00311659
Dispersion correction	-0.031061677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.10025	-18.57857	1.52168
y	8.31298	-7.08296	1.23002
z	-0.15393	0.86962	0.71568
μ [Debye]			5.29564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77876849	Eh
Final Single Point Energy	-2350.80983017
Nuclear Repulsion	3856.3317541	Eh
Dispersion correction	-0.031061677	Eh

Report data

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