cinosulfuron_CONF268_gas

Title:	cinosulfuron_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426864
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_CONF268_gas
S	-2.221437	-1.577803	-0.182221
O	-1.026670	0.946412	0.720647
O	-1.891783	-1.903772	1.187422
O	-3.039920	-2.457621	-0.977470
O	-0.020420	1.224479	3.417236
O	-1.400161	-0.637082	-2.942597
O	2.969704	-1.201522	1.559047
O	5.160856	0.451384	-1.998267
N	-0.720943	-1.394646	-0.900573
N	0.794459	-0.507722	-2.426678
N	3.005322	-0.023216	-2.225207
N	1.827054	-0.888566	-0.378916
N	4.110137	-0.380524	-0.165873
C	-2.940454	0.040743	-0.256303
C	-2.276934	1.150137	0.284550
C	-4.205285	0.164280	-0.804846
C	-2.933306	2.377291	0.288162
C	-0.240901	2.015881	1.201181
C	-4.848308	1.391115	-0.800868
C	-4.208472	2.485865	-0.247833
C	-0.475414	2.308130	2.666461
C	-0.534081	-0.841983	-2.135624
C	1.911189	-0.477155	-1.643760
C	-0.299800	1.338689	4.783566
C	2.955674	-0.818335	0.309089
C	4.068252	-0.001909	-1.431252
C	1.761497	-1.684410	2.146397
C	6.349311	0.509989	-1.221724
H	-4.680682	-0.702995	-1.240358
H	-2.469132	3.260772	0.702909
H	0.076611	-1.389476	-0.258935
H	-0.388629	2.921808	0.605039
H	0.794140	1.702279	1.056724
H	-5.836006	1.487002	-1.228524
H	-4.700065	3.449670	-0.233475
H	0.068169	3.232340	2.920907
H	-1.541135	2.507428	2.855177
H	0.928746	-0.156016	-3.363713
H	-1.376889	1.402481	4.980371
H	0.085059	0.447861	5.276909
H	0.180066	2.217032	5.234138
H	1.375211	-2.553619	1.614176
H	0.991583	-0.914927	2.187016
H	2.030620	-1.974415	3.157754
H	7.111029	0.908313	-1.886129
H	6.648775	-0.476524	-0.868694
H	6.234816	1.165898	-0.358893

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	1.772615
S1	N9	1.673636
S1	O3	1.445977
S1	O4	1.440977
O2	C18	1.411421
O2	C15	1.339718
O5	C24	1.399269
O5	C21	1.394626
O6	C22	1.201368
O7	C27	1.427559
O7	C25	1.307449
O8	C28	1.420873
O8	C26	1.311779
N9	C22	1.365908
N9	H31	1.023630
N10	C22	1.400522
N10	C23	1.364178
N10	H38	1.009834
N11	C26	1.326891
N11	C23	1.319571
N12	C23	1.332730
N12	C25	1.323656
N13	C25	1.322895
N13	C26	1.321472
C14	C15	1.401262
C14	C16	1.384181
C15	C17	1.391670
C16	C19	1.385142
C16	H29	1.080666
C17	C20	1.387490
C17	H30	1.080746
C18	C21	1.512432
C18	H32	1.094492
C18	H33	1.091111
C19	C20	1.383371
C19	H34	1.080570
C20	H35	1.082030
C21	H36	1.101993
C21	H37	1.100497
C24	H41	1.097621
C24	H39	1.096778
C24	H40	1.088613
C27	H42	1.089954
C27	H43	1.089276
C27	H44	1.085989
C28	H47	1.089864
C28	H46	1.089732
C28	H45	1.086421

Total SCF energy

	Value	Units
Total Energy	-1781.71889513	Eh
Nuclear Repulsion	3092.75591500	Eh
Electronic Energy	-4874.47481012	Eh
One Electron Energy	-8591.67769909	Eh
Two Electron Energy	3717.20288897	Eh
Potential Energy	-3557.07673991	Eh
Kinetic Energy	1775.35784479	Eh
Virial Ratio	2.00358297
Dispersion correction	-0.026566723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24594	-4.04518	1.20076
y	16.19450	-13.81320	2.38130
z	20.55870	-19.10643	1.45227
μ [Debye]			7.71866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71889513	Eh
Final Single Point Energy	-1781.74546185
Nuclear Repulsion	3092.755915	Eh
Dispersion correction	-0.026566723	Eh

Report data

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