cinosulfuron_CONF265_gas

Title:	cinosulfuron_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426865
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_CONF265_gas
S	-2.196955	-1.585868	-0.274274
O	-0.984267	0.895343	0.723080
O	-1.865763	-1.962720	1.081769
O	-3.023745	-2.431016	-1.097948
O	-0.085518	1.003335	3.466000
O	-1.384708	-0.542611	-2.997174
O	2.979970	-1.224237	1.489128
O	5.156806	0.599286	-1.993013
N	-0.697199	-1.386731	-0.992189
N	0.809144	-0.417319	-2.477381
N	3.010256	0.098049	-2.247372
N	1.842520	-0.865696	-0.443790
N	4.112673	-0.317142	-0.197617
C	-2.903207	0.040125	-0.290157
C	-2.232028	1.123960	0.291429
C	-4.164527	0.194101	-0.839044
C	-2.877134	2.356324	0.334368
C	-0.212990	1.929360	1.295980
C	-4.796592	1.425741	-0.794864
C	-4.148899	2.495059	-0.202527
C	-0.501126	2.135757	2.766515
C	-0.515931	-0.776493	-2.201117
C	1.922627	-0.399580	-1.689544
C	-0.413045	1.037459	4.825920
C	2.965434	-0.796697	0.253537
C	4.069480	0.107222	-1.448572
C	1.779175	-1.755430	2.049582
C	6.341159	0.646186	-1.209394
H	-4.645649	-0.653272	-1.306304
H	-2.405632	3.221398	0.778558
H	0.101329	-1.401903	-0.351735
H	-0.332794	2.870012	0.749322
H	0.825055	1.617399	1.172034
H	-5.781682	1.545266	-1.222546
H	-4.630979	3.462728	-0.158160
H	0.040993	3.036698	3.096423
H	-1.571282	2.335896	2.927103
H	0.940988	-0.024271	-3.398196
H	0.063304	1.877568	5.347498
H	-1.495515	1.107635	4.987813
H	-0.060335	0.110958	5.275644
H	2.046185	-2.068274	3.054683
H	1.421249	-2.617966	1.487378
H	0.988312	-1.008626	2.106078
H	6.213638	1.268068	-0.323537
H	7.099749	1.079515	-1.855183
H	6.653318	-0.348340	-0.891546

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	1.772822
S1	N9	1.674612
S1	O3	1.445876
S1	O4	1.440936
O2	C18	1.411479
O2	C15	1.339961
O5	C24	1.399221
O5	C21	1.394413
O6	C22	1.201325
O7	C27	1.427650
O7	C25	1.307550
O8	C28	1.420898
O8	C26	1.311801
N9	C22	1.366293
N9	H31	1.023747
N10	C22	1.400411
N10	C23	1.364128
N10	H38	1.009837
N11	C26	1.326696
N11	C23	1.319751
N12	C23	1.332511
N12	C25	1.323617
N13	C25	1.322751
N13	C26	1.321680
C14	C15	1.401222
C14	C16	1.384165
C15	C17	1.391663
C16	C19	1.385061
C16	H29	1.080672
C17	C20	1.387404
C17	H30	1.080727
C18	C21	1.512645
C18	H32	1.094538
C18	H33	1.090972
C19	C20	1.383405
C19	H34	1.080556
C20	H35	1.082013
C21	H36	1.102010
C21	H37	1.100490
C24	H39	1.097604
C24	H40	1.096757
C24	H41	1.088605
C27	H43	1.090024
C27	H44	1.089207
C27	H42	1.085999
C28	H45	1.089836
C28	H47	1.089749
C28	H46	1.086405

Total SCF energy

	Value	Units
Total Energy	-1781.71884508	Eh
Nuclear Repulsion	3096.94436482	Eh
Electronic Energy	-4878.66320990	Eh
One Electron Energy	-8600.05875325	Eh
Two Electron Energy	3721.39554335	Eh
Potential Energy	-3557.07759364	Eh
Kinetic Energy	1775.35874856	Eh
Virial Ratio	2.00358243
Dispersion correction	-0.026723311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97131	-3.78086	1.19046
y	15.17544	-12.85628	2.31916
z	21.33255	-19.77773	1.55482
μ [Debye]			7.71516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71884508	Eh
Final Single Point Energy	-1781.74556839
Nuclear Repulsion	3096.94436482	Eh
Dispersion correction	-0.026723311	Eh

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