cinosulfuron_CONF39_gas

Title:	cinosulfuron_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426848
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_CONF39_gas
S	-2.184128	-1.497793	-0.212830
O	-1.001367	0.978907	0.804363
O	-1.893527	-1.846998	1.162003
O	-2.993801	-2.361054	-1.033641
O	-0.237387	1.296238	3.675060
O	-1.303624	-0.579242	-2.947465
O	3.017376	-1.144630	1.612553
O	5.269183	0.376910	-1.963024
N	-0.663916	-1.327232	-0.890161
N	0.886254	-0.483913	-2.406750
N	3.104310	-0.050230	-2.195311
N	1.891254	-0.847790	-0.339922
N	4.185812	-0.392011	-0.122247
C	-2.875319	0.131662	-0.291820
C	-2.214258	1.221052	0.290956
C	-4.103689	0.290129	-0.910197
C	-2.834356	2.466250	0.261953
C	-0.213058	2.019215	1.349314
C	-4.711877	1.534147	-0.935826
C	-4.073301	2.610547	-0.345448
C	-0.535488	2.340571	2.798284
C	-0.450097	-0.790117	-2.128998
C	1.995895	-0.465604	-1.612920
C	-1.302747	0.418587	3.959545
C	3.018021	-0.789866	0.353218
C	4.162624	-0.038006	-1.395254
C	1.796455	-1.572162	2.211025
C	6.453114	0.426438	-1.178205
H	-4.576395	-0.561962	-1.377426
H	-2.367022	3.334467	0.704426
H	0.122013	-1.329881	-0.234628
H	-0.274774	2.926379	0.737465
H	0.814004	1.657492	1.282683
H	-5.671004	1.658622	-1.417626
H	-4.538026	3.587580	-0.356932
H	0.091509	3.194523	3.077390
H	-1.579412	2.669062	2.901614
H	1.039720	-0.149878	-3.347418
H	-0.986212	-0.210748	4.790657
H	-2.200935	0.963845	4.274433
H	-1.567692	-0.227272	3.120214
H	2.054552	-1.846069	3.229561
H	1.375539	-2.437687	1.699375
H	1.056009	-0.773341	2.234371
H	6.726911	-0.558193	-0.800136
H	6.346654	1.104927	-0.332041
H	7.228638	0.791668	-1.845539

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	1.771753
S1	N9	1.672995
S1	O3	1.447950
S1	O4	1.440320
O2	C18	1.414441
O2	C15	1.339151
O5	C24	1.409324
O5	C21	1.395791
O6	C22	1.201193
O7	C27	1.425342
O7	C25	1.308351
O8	C28	1.421297
O8	C26	1.311103
N9	C22	1.367087
N9	H31	1.023433
N10	C22	1.398836
N10	C23	1.364480
N10	H38	1.009944
N11	C26	1.326751
N11	C23	1.319204
N12	C23	1.333244
N12	C25	1.324161
N13	C25	1.322154
N13	C26	1.321516
C14	C15	1.401214
C14	C16	1.384339
C15	C17	1.391359
C16	C19	1.384966
C16	H29	1.080654
C17	C20	1.387351
C17	H30	1.080733
C18	C21	1.518797
C18	H32	1.095954
C18	H33	1.090935
C19	C20	1.383822
C19	H34	1.080532
C20	H35	1.081986
C21	H37	1.099255
C21	H36	1.095564
C24	H40	1.096906
C24	H41	1.091699
C24	H39	1.089497
C27	H43	1.089995
C27	H44	1.089459
C27	H42	1.085843
C28	H46	1.089805
C28	H45	1.089678
C28	H47	1.086354

Total SCF energy

	Value	Units
Total Energy	-1781.71845922	Eh
Nuclear Repulsion	3108.55090898	Eh
Electronic Energy	-4890.26936820	Eh
One Electron Energy	-8622.83773331	Eh
Two Electron Energy	3732.56836511	Eh
Potential Energy	-3557.07353524	Eh
Kinetic Energy	1775.35507602	Eh
Virial Ratio	2.00358429
Dispersion correction	-0.028165440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69220	-1.69516	0.99704
y	13.45134	-11.42430	2.02704
z	18.13813	-17.22279	0.91534
μ [Debye]			6.19532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71845922	Eh
Final Single Point Energy	-1781.74662466
Nuclear Repulsion	3108.55090898	Eh
Dispersion correction	-0.028165440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License