cinosulfuron_CONF262_gas

Title:	cinosulfuron_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426868
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_CONF262_gas
S	-2.295263	-1.481055	-0.590523
O	-1.510233	1.348622	-0.518780
O	-2.980567	-2.704353	-0.257109
O	-1.994817	-1.151281	-1.966505
O	1.068758	3.714595	-1.380492
O	-1.447522	-1.733561	2.302368
O	3.001177	-0.721536	-2.056468
O	5.164084	-0.596313	1.880023
N	-0.787809	-1.458489	0.138916
N	0.745854	-1.396108	1.888134
N	2.983183	-1.003347	1.896893
N	1.813473	-1.041517	-0.146666
N	4.128180	-0.643019	-0.139486
C	-3.157192	-0.148863	0.191608
C	-2.679956	1.164750	0.104080
C	-4.335530	-0.434219	0.860014
C	-3.425244	2.184849	0.685965
C	-0.954841	2.643938	-0.594076
C	-5.073428	0.588206	1.433033
C	-4.613727	1.890002	1.337826
C	0.386811	2.498188	-1.300749
C	-0.585579	-1.552121	1.485035
C	1.883188	-1.138492	1.181602
C	0.657271	4.548064	-2.429874
C	2.968051	-0.806228	-0.749137
C	4.068420	-0.748636	1.177396
C	1.804940	-0.961986	-2.789013
C	6.375056	-0.314475	1.191100
H	-4.667982	-1.459582	0.934521
H	-3.090184	3.211571	0.640647
H	0.011130	-1.237210	-0.458976
H	-0.800823	3.066181	0.405442
H	-1.622764	3.315696	-1.146152
H	-5.993489	0.365398	1.954031
H	-5.180008	2.697662	1.782468
H	1.014441	1.811138	-0.728116
H	0.229459	2.051666	-2.293280
H	0.877458	-1.462392	2.887282
H	0.724995	4.046555	-3.403165
H	-0.368522	4.917698	-2.314253
H	1.322725	5.409862	-2.443761
H	1.418604	-1.966110	-2.612154
H	2.078515	-0.861203	-3.835169
H	1.023740	-0.239945	-2.549939
H	7.134509	-0.227706	1.962978
H	6.311318	0.618469	0.631487
H	6.641147	-1.115263	0.501605

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	1.769007
S1	N9	1.674816
S1	O4	1.446494
S1	O3	1.441272
O2	C18	1.411373
O2	C15	1.337915
O5	C24	1.401854
O5	C21	1.396802
O6	C22	1.201624
O7	C27	1.423173
O7	C25	1.310490
O8	C28	1.421443
O8	C26	1.310483
N9	C22	1.364441
N9	H31	1.022127
N10	C22	1.399837
N10	C23	1.363482
N10	H38	1.009955
N11	C26	1.326760
N11	C23	1.319051
N12	C23	1.333627
N12	C25	1.323398
N13	C26	1.322461
N13	C25	1.320686
C14	C15	1.400355
C14	C16	1.384440
C15	C17	1.390916
C16	C19	1.384990
C16	H29	1.080484
C17	C20	1.387209
C17	H30	1.080961
C18	C21	1.523371
C18	H33	1.096434
C18	H32	1.095923
C19	C20	1.383858
C19	H34	1.080553
C20	H35	1.081987
C21	H37	1.099663
C21	H36	1.092642
C24	H39	1.096993
C24	H40	1.096471
C24	H41	1.088907
C27	H42	1.090321
C27	H44	1.090309
C27	H43	1.086022
C28	H46	1.089777
C28	H47	1.089711
C28	H45	1.086321

Total SCF energy

	Value	Units
Total Energy	-1781.71813027	Eh
Nuclear Repulsion	3054.52671090	Eh
Electronic Energy	-4836.24484117	Eh
One Electron Energy	-8514.77748697	Eh
Two Electron Energy	3678.53264579	Eh
Potential Energy	-3557.07291509	Eh
Kinetic Energy	1775.35478482	Eh
Virial Ratio	2.00358427
Dispersion correction	-0.025603690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.82651	-5.81084	1.01568
y	22.30842	-20.22714	2.08128
z	-9.94544	9.53389	-0.41155
μ [Debye]			5.97874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71813027	Eh
Final Single Point Energy	-1781.74373396
Nuclear Repulsion	3054.5267109	Eh
Dispersion correction	-0.025603690	Eh

Report data

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