penoxsulam_CONF72_gas

Title:	penoxsulam_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429738
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_CONF72_gas
S	-0.761247	0.908626	1.659511
F	-4.634964	-1.276936	0.386246
F	-2.742854	-1.875595	1.160467
F	-3.772940	-0.152843	1.985548
F	1.804442	4.155651	0.356311
F	0.684192	5.969960	-0.152141
O	-0.189720	2.578515	-0.554025
O	-0.829747	2.242374	2.210942
O	-1.117044	-0.247586	2.433263
O	0.014296	-3.769317	-1.873973
O	4.841864	-1.948265	-0.272590
N	0.817708	0.715395	1.186521
N	2.600368	-1.752063	-0.283168
N	0.477629	-1.258175	-0.102963
N	2.578370	-0.634605	0.460664
N	3.576064	-3.512837	-1.389077
C	-1.693974	0.909146	0.115473
C	-2.816638	0.113143	-0.146886
C	-1.262357	1.825422	-0.849871
C	-3.436725	0.215304	-1.386376
C	1.288852	-0.395330	0.527024
C	-1.893660	1.912104	-2.083024
C	-3.473739	-0.807066	0.867478
C	1.323774	-2.131838	-0.614908
C	-2.972704	1.096615	-2.347354
C	1.178942	-3.299380	-1.408940
C	3.697654	-2.449426	-0.677268
C	-0.151078	3.936211	-0.928669
C	2.342679	-3.936265	-1.745835
C	0.557208	4.666079	0.194325
C	-1.173998	-3.527445	-1.138007
C	6.014627	-2.661757	-0.637700
H	1.396562	1.542982	1.198355
H	-4.301930	-0.387378	-1.612381
H	-1.532467	2.602814	-2.834026
H	-3.466893	1.149413	-3.307688
H	0.396566	4.071891	-1.867626
H	-1.156094	4.352991	-1.047587
H	2.301355	-4.833663	-2.350210
H	0.027907	4.593527	1.145268
H	-1.495421	-2.490218	-1.217636
H	-1.060012	-3.780077	-0.082512
H	-1.930896	-4.174710	-1.575367
H	6.841167	-2.102226	-0.209893
H	6.006103	-3.674406	-0.234319
H	6.126980	-2.718395	-1.720432

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	1.444871
S1	C17	1.803894
S1	O9	1.436005
S1	N12	1.659565
F2	C23	1.341941
F3	C23	1.327324
F4	C23	1.329515
F5	C30	1.357339
F6	C30	1.355090
O7	C28	1.408968
O7	C19	1.343586
O10	C26	1.339215
O10	C31	1.418517
O11	C27	1.313066
O11	C32	1.420475
N12	C21	1.374999
N12	H33	1.010006
N13	N15	1.342566
N13	C27	1.358553
N13	C24	1.372579
N14	C21	1.341442
N14	C24	1.319597
N15	C21	1.313207
N16	C27	1.285418
N16	C29	1.351964
C17	C19	1.399194
C17	C18	1.401009
C18	C20	1.389705
C18	C23	1.519046
C19	C22	1.388065
C20	C25	1.384017
C20	H34	1.078371
C22	H35	1.082379
C22	C25	1.378125
C24	C26	1.419372
C25	H36	1.081319
C26	C29	1.368724
C28	H38	1.094488
C28	C30	1.515088
C28	H37	1.095428
C29	H39	1.082728
C30	H40	1.090741
C31	H42	1.091277
C31	H43	1.087718
C31	H41	1.088804
C32	H45	1.090067
C32	H44	1.085938
C32	H46	1.090018

Total SCF energy

	Value	Units
Total Energy	-2165.58942615	Eh
Nuclear Repulsion	3880.14138645	Eh
Electronic Energy	-6045.73081260	Eh
One Electron Energy	-10701.11890675	Eh
Two Electron Energy	4655.38809415	Eh
Potential Energy	-4323.87603820	Eh
Kinetic Energy	2158.28661205	Eh
Virial Ratio	2.00338362
Dispersion correction	-0.027321039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25606	-16.02145	0.23460
y	-11.70288	11.76132	0.05844
z	-18.05586	15.57931	-2.47655
μ [Debye]			6.32482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58942615	Eh
Final Single Point Energy	-2165.61674719
Nuclear Repulsion	3880.14138645	Eh
Dispersion correction	-0.027321039	Eh

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