cinosulfuron_CONF34_gas

Title:	cinosulfuron_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426855
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_CONF34_gas
S	-2.027258	-1.224313	-0.138306
O	-0.782352	1.239825	0.886463
O	-1.750258	-1.506015	1.256474
O	-2.882499	-2.097650	-0.900848
O	-2.552185	1.477894	3.157265
O	-1.111889	-0.553389	-2.929922
O	3.224786	-1.268800	1.585577
O	5.515430	0.063899	-2.044636
N	-0.499981	-1.183978	-0.826319
N	1.086287	-0.572907	-2.418373
N	3.329314	-0.256847	-2.244983
N	2.101049	-0.959233	-0.363059
N	4.415145	-0.605586	-0.174642
C	-2.616891	0.430688	-0.334625
C	-1.960674	1.495730	0.284905
C	-3.766687	0.633883	-1.084979
C	-2.497970	2.771842	0.158044
C	-0.464900	1.856578	2.121521
C	-4.295111	1.905764	-1.198569
C	-3.657199	2.966448	-0.571421
C	-1.189756	1.201680	3.274387
C	-0.264628	-0.763220	-2.104522
C	2.206530	-0.600214	-1.642565
C	-3.373227	0.585352	3.860382
C	3.235034	-0.939047	0.315776
C	4.395254	-0.280175	-1.456657
C	1.991833	-1.662877	2.174686
C	6.708046	0.076887	-1.272126
H	-4.238932	-0.205045	-1.575319
H	-2.011892	3.620446	0.618841
H	0.294630	-1.229231	-0.184663
H	-0.661914	2.932708	2.104239
H	0.611635	1.728801	2.245940
H	-5.191225	2.069615	-1.779991
H	-4.060140	3.966737	-0.659751
H	-0.993508	0.122070	3.254059
H	-0.774298	1.591982	4.217526
H	1.243458	-0.280567	-3.372235
H	-3.243365	-0.444667	3.512056
H	-3.187756	0.612282	4.941512
H	-4.405955	0.882185	3.685343
H	2.218821	-1.871581	3.216178
H	1.587846	-2.561379	1.707325
H	1.240863	-0.873920	2.117712
H	6.936576	-0.908559	-0.867065
H	6.644346	0.785057	-0.446166
H	7.493976	0.383061	-1.956782

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	1.767834
S1	N9	1.675579
S1	O3	1.449654
S1	O4	1.440703
O2	C18	1.416520
O2	C15	1.347517
O5	C24	1.401825
O5	C21	1.395072
O6	C22	1.201318
O7	C27	1.422153
O7	C25	1.311959
O8	C28	1.421011
O8	C26	1.311068
N9	C22	1.366101
N9	H31	1.022339
N10	C22	1.399890
N10	C23	1.362926
N10	H38	1.009959
N11	C26	1.325983
N11	C23	1.319641
N12	C23	1.333100
N12	C25	1.321797
N13	C26	1.322819
N13	C25	1.320745
C14	C15	1.395977
C14	C16	1.387930
C15	C17	1.390411
C16	C19	1.381961
C16	H29	1.080393
C17	C20	1.383403
C17	H30	1.081080
C18	C21	1.511095
C18	H32	1.094152
C18	H33	1.091208
C19	C20	1.387551
C19	H34	1.080703
C20	H35	1.082008
C21	H37	1.102022
C21	H36	1.097490
C24	H40	1.097254
C24	H39	1.095050
C24	H41	1.088704
C27	H44	1.090713
C27	H43	1.090384
C27	H42	1.086180
C28	H46	1.089850
C28	H45	1.089681
C28	H47	1.086362

Total SCF energy

	Value	Units
Total Energy	-1781.71809426	Eh
Nuclear Repulsion	3088.76794032	Eh
Electronic Energy	-4870.48603458	Eh
One Electron Energy	-8583.94160723	Eh
Two Electron Energy	3713.45557265	Eh
Potential Energy	-3557.08655777	Eh
Kinetic Energy	1775.36846351	Eh
Virial Ratio	2.00357651
Dispersion correction	-0.027171077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72514	2.12094	1.39580
y	9.87632	-8.48029	1.39603
z	20.40926	-18.92421	1.48505
μ [Debye]			6.27907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71809426	Eh
Final Single Point Energy	-1781.74526534
Nuclear Repulsion	3088.76794032	Eh
Dispersion correction	-0.027171077	Eh

Report data

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