cinosulfuron_CONF17_gas

Title:	cinosulfuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426887
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_CONF17_gas
S	-2.035446	-1.236086	-0.136454
O	-0.738470	1.211059	0.858357
O	-1.749207	-1.520233	1.256005
O	-2.909770	-2.098226	-0.889892
O	-2.457081	1.512321	3.165284
O	-1.134127	-0.563069	-2.933679
O	3.212677	-1.290072	1.569455
O	5.481759	0.137910	-2.037967
N	-0.514220	-1.215766	-0.838853
N	1.065123	-0.574813	-2.426283
N	3.302099	-0.220559	-2.245924
N	2.085404	-0.973541	-0.376086
N	4.391931	-0.578083	-0.179158
C	-2.605072	0.426741	-0.328035
C	-1.923022	1.483895	0.277001
C	-3.764009	0.644566	-1.059873
C	-2.443205	2.767467	0.155048
C	-0.383761	1.830907	2.081431
C	-4.275293	1.923857	-1.168881
C	-3.611321	2.976869	-0.555953
C	-1.099814	1.201742	3.253963
C	-0.284100	-0.777715	-2.112469
C	2.185348	-0.593555	-1.650059
C	-3.284793	0.642744	3.889169
C	3.217799	-0.941249	0.304710
C	4.367390	-0.234610	-1.456315
C	1.988482	-1.723995	2.149140
C	6.673348	0.159961	-1.264056
H	-4.256515	-0.188689	-1.539892
H	-1.937395	3.610130	0.605298
H	0.283814	-1.262342	-0.201318
H	-0.557405	2.910998	2.058912
H	0.691978	1.680497	2.185807
H	-5.178087	2.099503	-1.736362
H	-4.000715	3.982754	-0.641306
H	-0.932205	0.117209	3.235988
H	-0.653853	1.586340	4.185457
H	1.217903	-0.267822	-3.376263
H	-3.192811	-0.390430	3.537538
H	-3.070740	0.663272	4.965319
H	-4.313026	0.968844	3.740921
H	1.215005	-0.956883	2.095409
H	2.216370	-1.935724	3.189836
H	1.613283	-2.629500	1.671329
H	6.917470	-0.826980	-0.871891
H	6.597226	0.855849	-0.428686
H	7.454818	0.488156	-1.943631

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	1.768098
S1	N9	1.675681
S1	O3	1.449695
S1	O4	1.440624
O2	C18	1.416312
O2	C15	1.347434
O5	C24	1.401885
O5	C21	1.395169
O6	C22	1.201251
O7	C27	1.422314
O7	C25	1.311977
O8	C28	1.421024
O8	C26	1.311071
N9	C22	1.366361
N9	H31	1.022486
N10	C22	1.400018
N10	C23	1.363004
N10	H38	1.009974
N11	C26	1.326094
N11	C23	1.319589
N12	C23	1.333186
N12	C25	1.321682
N13	C26	1.322765
N13	C25	1.320834
C14	C15	1.396007
C14	C16	1.387865
C15	C17	1.390331
C16	C19	1.381984
C16	H29	1.080414
C17	C20	1.383426
C17	H30	1.081041
C18	C21	1.511096
C18	H32	1.094192
C18	H33	1.091207
C19	C20	1.387578
C19	H34	1.080705
C20	H35	1.081997
C21	H37	1.102034
C21	H36	1.097555
C24	H40	1.097424
C24	H39	1.095241
C24	H41	1.088844
C27	H42	1.090695
C27	H44	1.090421
C27	H43	1.086191
C28	H46	1.089907
C28	H45	1.089698
C28	H47	1.086384

Total SCF energy

	Value	Units
Total Energy	-1781.71796681	Eh
Nuclear Repulsion	3093.49243672	Eh
Electronic Energy	-4875.21040352	Eh
One Electron Energy	-8593.36436999	Eh
Two Electron Energy	3718.15396647	Eh
Potential Energy	-3557.08586150	Eh
Kinetic Energy	1775.36789469	Eh
Virial Ratio	2.00357676
Dispersion correction	-0.027308349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29605	1.72601	1.42996
y	9.96972	-8.57504	1.39468
z	20.40905	-18.93342	1.47562
μ [Debye]			6.31236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71796681	Eh
Final Single Point Energy	-1781.74527516
Nuclear Repulsion	3093.49243672	Eh
Dispersion correction	-0.027308349	Eh

Report data

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