cinosulfuron_CONF3_gas

Title:	cinosulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426861
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_CONF3_gas
S	-2.321932	-1.607409	0.272260
O	-1.501898	0.898638	-1.071481
O	-2.973799	-2.447201	1.246403
O	-2.108270	-2.076066	-1.081034
O	1.307704	1.698728	-0.894806
O	-1.293334	-0.090602	2.689797
O	2.759254	-1.943538	-1.764868
O	5.110591	0.811071	0.894912
N	-0.779197	-1.232122	0.785512
N	0.856081	-0.113401	1.992508
N	3.013817	0.349888	1.456210
N	1.764416	-1.113240	0.100038
N	3.976813	-0.590206	-0.485756
C	-3.183164	-0.060658	0.239853
C	-2.714603	1.020637	-0.517015
C	-4.393126	0.012381	0.908345
C	-3.515331	2.153974	-0.621821
C	-0.952337	1.979992	-1.790968
C	-5.176088	1.150771	0.811049
C	-4.735358	2.208330	0.036334
C	0.513667	1.693379	-2.046212
C	-0.490810	-0.467728	1.877693
C	1.908587	-0.300384	1.144535
C	1.601858	2.972904	-0.386429
C	2.820837	-1.198025	-0.687142
C	4.007871	0.160995	0.599471
C	1.552361	-2.644148	-2.041370
C	6.229162	0.663207	0.032288
H	-4.718897	-0.825914	1.507081
H	-3.206371	3.001060	-1.217316
H	-0.019386	-1.426398	0.126713
H	-1.064338	2.917400	-1.234716
H	-1.467423	2.105060	-2.751028
H	-6.120381	1.204957	1.333546
H	-5.341999	3.099040	-0.060166
H	0.615593	0.705708	-2.501624
H	0.873727	2.427015	-2.782518
H	1.053103	0.485300	2.780996
H	0.717371	3.504230	-0.016733
H	2.283445	2.839091	0.451605
H	2.091287	3.608018	-1.135389
H	0.709001	-1.968693	-2.192154
H	1.299798	-3.344966	-1.245249
H	1.738151	-3.194732	-2.958992
H	6.562344	-0.373044	-0.021710
H	7.013999	1.277305	0.465457
H	6.007775	1.007770	-0.977715

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	1.770652
S1	N9	1.668622
S1	O4	1.447997
S1	O3	1.441921
O2	C18	1.410321
O2	C15	1.339018
O5	C24	1.403032
O5	C21	1.398663
O6	C22	1.202407
O7	C27	1.422638
O7	C25	1.311898
O8	C28	1.420276
O8	C26	1.313726
N9	C22	1.363937
N9	H31	1.024242
N10	C22	1.397442
N10	C23	1.364474
N10	H38	1.009442
N11	C26	1.325830
N11	C23	1.319670
N12	C23	1.331350
N12	C25	1.320177
N13	C25	1.321469
N13	C26	1.320222
C14	C15	1.400570
C14	C16	1.384278
C15	C17	1.391619
C16	C19	1.385073
C16	H29	1.080440
C17	C20	1.387295
C17	H30	1.080567
C18	C21	1.515409
C18	H33	1.096663
C18	H32	1.095762
C19	C20	1.383061
C19	H34	1.080569
C20	H35	1.081984
C21	H37	1.100005
C21	H36	1.092375
C24	H41	1.097202
C24	H39	1.096038
C24	H40	1.088470
C27	H42	1.090977
C27	H43	1.090295
C27	H44	1.086136
C28	H47	1.089882
C28	H45	1.089836
C28	H46	1.086610

Total SCF energy

	Value	Units
Total Energy	-1781.71995486	Eh
Nuclear Repulsion	3159.69191683	Eh
Electronic Energy	-4941.41187168	Eh
One Electron Energy	-8725.75896245	Eh
Two Electron Energy	3784.34709077	Eh
Potential Energy	-3557.08715755	Eh
Kinetic Energy	1775.36720269	Eh
Virial Ratio	2.00357828
Dispersion correction	-0.029016493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56999	-7.46175	1.10824
y	16.42534	-14.23298	2.19236
z	-12.56220	11.04427	-1.51793
μ [Debye]			7.33993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71995486	Eh
Final Single Point Energy	-1781.74897135
Nuclear Repulsion	3159.69191683	Eh
Dispersion correction	-0.029016493	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License