penoxsulam_CONF257_gas

Title:	penoxsulam_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429757
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_CONF257_gas
S	-2.065136	-1.187690	0.429352
F	-4.015914	2.013084	-2.187001
F	-3.216115	0.044449	-2.169790
F	-4.822433	0.578388	-0.824253
F	2.224809	0.583041	4.518011
F	0.477894	1.896224	4.654945
O	-0.749426	0.418780	2.593441
O	-1.363522	-1.821667	1.510563
O	-3.400340	-1.600633	0.078469
O	3.395536	0.434848	0.915860
O	2.988547	-2.428436	-3.634882
N	-1.180895	-1.407453	-0.975884
N	2.083046	-1.437839	-1.830118
N	0.911638	-0.597279	-0.185626
N	0.821941	-1.818392	-2.091751
N	4.353350	-1.303921	-2.163424
C	-2.027481	0.609483	0.593757
C	-2.700064	1.458591	-0.313854
C	-1.268919	1.180812	1.623186
C	-2.523251	2.828403	-0.215734
C	0.176493	-1.285943	-1.076506
C	-1.107920	2.564916	1.692603
C	-3.689473	1.001400	-1.372074
C	2.126590	-0.712941	-0.674007
C	-1.715213	3.377364	0.769212
C	3.393276	-0.254859	-0.231252
C	3.202258	-1.718469	-2.552157
C	0.645562	0.427391	2.811984
C	4.461277	-0.581469	-1.018210
C	0.887086	0.655024	4.283801
C	4.641217	0.819215	1.447541
C	4.128655	-2.768871	-4.411919
H	-1.666960	-1.876508	-1.726450
H	-3.027262	3.493020	-0.899092
H	-0.529216	2.984769	2.504274
H	-1.594123	4.450536	0.826919
H	1.052908	-0.540260	2.516842
H	1.155024	1.193260	2.221286
H	5.468410	-0.278931	-0.763780
H	0.378874	-0.072080	4.920279
H	5.161832	1.527899	0.796539
H	5.290970	-0.043423	1.622945
H	4.432982	1.299905	2.399776
H	4.636688	-1.879586	-4.785188
H	4.839271	-3.362326	-3.836606
H	3.749561	-3.353584	-5.244814

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	C17	1.805070
S1	O9	1.440976
S1	O8	1.436387
S1	N12	1.674773
F2	C23	1.339468
F3	C23	1.332732
F4	C23	1.327647
F5	C30	1.359977
F6	C30	1.358589
O7	C28	1.412029
O7	C19	1.338641
O10	C31	1.407886
O10	C26	1.338494
O11	C27	1.312257
O11	C32	1.421101
N12	H33	1.009763
N12	C21	1.366525
N13	N15	1.343003
N13	C27	1.361150
N13	C24	1.365271
N14	C24	1.314535
N14	C21	1.344754
N15	C21	1.315609
N16	C27	1.283735
N16	C29	1.358345
C17	C18	1.413191
C17	C19	1.400556
C18	C20	1.384657
C18	C23	1.519139
C19	C22	1.395164
C20	C25	1.387228
C20	H34	1.078295
C22	C25	1.371688
C22	H35	1.081658
C24	C26	1.417873
C25	H36	1.081523
C26	C29	1.366237
C28	H37	1.090591
C28	H38	1.093175
C28	C30	1.508773
C29	H39	1.081934
C30	H40	1.091817
C31	H42	1.094116
C31	H41	1.094110
C31	H43	1.086819
C32	H44	1.090071
C32	H45	1.090022
C32	H46	1.085963

Total SCF energy

	Value	Units
Total Energy	-2165.58889738	Eh
Nuclear Repulsion	3854.72288761	Eh
Electronic Energy	-6020.31178499	Eh
One Electron Energy	-10650.66105272	Eh
Two Electron Energy	4630.34926773	Eh
Potential Energy	-4323.88552420	Eh
Kinetic Energy	2158.29662682	Eh
Virial Ratio	2.00337872
Dispersion correction	-0.026697839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.28918	-33.50521	2.78397
y	-1.17304	2.28991	1.11687
z	-3.71365	2.98048	-0.73317
μ [Debye]			7.84895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58889738	Eh
Final Single Point Energy	-2165.61559521
Nuclear Repulsion	3854.72288761	Eh
Dispersion correction	-0.026697839	Eh

Report data

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