penoxsulam_CONF91_gas

Title:	penoxsulam_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429726
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF91_gas
S	-0.962019	0.732248	1.719318
F	-4.944651	-0.912846	0.166594
F	-3.174718	-1.910350	0.822210
F	-3.902097	-0.148560	1.862201
F	2.092725	3.836308	0.324658
F	1.442638	5.697276	-0.636492
O	-0.301147	2.675187	-0.255727
O	-1.112719	1.949470	2.477403
O	-1.302642	-0.561823	2.244605
O	0.218970	-3.593220	-2.040372
O	4.864921	-1.832031	0.085627
N	0.648231	0.674305	1.317654
N	2.632257	-1.652132	-0.126037
N	0.494425	-1.192949	-0.134512
N	2.515783	-0.584992	0.682274
N	3.731409	-3.333848	-1.240747
C	-1.801547	0.934658	0.138012
C	-2.920998	0.193237	-0.253170
C	-1.286090	1.903448	-0.734247
C	-3.412726	0.336816	-1.545106
C	1.220923	-0.367686	0.632742
C	-1.779989	2.026006	-2.026550
C	-3.718467	-0.707814	0.671371
C	1.402019	-2.023120	-0.605528
C	-2.826649	1.221924	-2.429456
C	1.344269	-3.147776	-1.466144
C	3.771045	-2.315267	-0.457053
C	0.127701	3.805882	-0.965291
C	2.541570	-3.753429	-1.731117
C	1.008671	4.578944	-0.009565
C	-0.999943	-3.493182	-1.317283
C	6.077956	-2.508929	-0.213370
H	1.205326	1.491622	1.517601
H	-4.271723	-0.230511	-1.867183
H	-1.356541	2.739633	-2.719751
H	-3.210551	1.306135	-3.436684
H	0.696445	3.536953	-1.863492
H	-0.715625	4.439454	-1.262240
H	2.570998	-4.618623	-2.381310
H	0.488391	4.860850	0.908493
H	-1.373207	-2.471073	-1.287508
H	-0.897862	-3.855460	-0.292065
H	-1.711907	-4.124899	-1.843760
H	6.853212	-1.967236	0.320366
H	6.050121	-3.544381	0.126108
H	6.288292	-2.497905	-1.282943

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	O8	1.441885
S1	C17	1.801751
S1	O9	1.437557
S1	N12	1.660601
F2	C23	1.341777
F3	C23	1.328348
F4	C23	1.328368
F5	C30	1.355871
F6	C30	1.353526
O7	C28	1.402092
O7	C19	1.339655
O10	C26	1.339573
O10	C31	1.420779
O11	C27	1.313234
O11	C32	1.420931
N12	C21	1.372161
N12	H33	1.009129
N13	N15	1.343771
N13	C24	1.371506
N13	C27	1.358734
N14	C21	1.340723
N14	C24	1.317105
N15	C21	1.313902
N16	C29	1.353598
N16	C27	1.285789
C17	C19	1.401815
C17	C18	1.398535
C18	C20	1.389788
C18	C23	1.517441
C19	C22	1.388886
C20	C25	1.381657
C20	H34	1.078642
C22	H35	1.081249
C22	C25	1.379992
C24	C26	1.417338
C25	H36	1.081194
C26	C29	1.367683
C28	H38	1.095806
C28	C30	1.512331
C28	H37	1.096612
C29	H39	1.082672
C30	H40	1.092242
C31	H41	1.088540
C31	H42	1.092125
C31	H43	1.087721
C32	H45	1.090037
C32	H44	1.085968
C32	H46	1.090114

Total SCF energy

	Value	Units
Total Energy	-2165.59007789	Eh
Nuclear Repulsion	3868.13650014	Eh
Electronic Energy	-6033.72657803	Eh
One Electron Energy	-10677.12851885	Eh
Two Electron Energy	4643.40194082	Eh
Potential Energy	-4323.89766705	Eh
Kinetic Energy	2158.30758915	Eh
Virial Ratio	2.00337417
Dispersion correction	-0.026464880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26169	-17.66082	0.60088
y	-10.71818	11.19336	0.47518
z	-16.54929	14.19612	-2.35317
μ [Debye]			6.29024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.59007789	Eh
Final Single Point Energy	-2165.61654277
Nuclear Repulsion	3868.13650014	Eh
Dispersion correction	-0.026464880	Eh

Report data

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