penoxsulam_CONF5_gas

Title:	penoxsulam_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429747
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_CONF5_gas
S	-1.838877	1.205219	-1.388555
F	-4.592679	0.227435	-0.325708
F	-3.528051	-1.664996	-0.313238
F	-4.710394	-1.073705	1.359819
F	3.304291	3.141888	1.571263
F	2.276748	1.206316	1.576634
O	-0.013996	2.451302	0.438089
O	-2.550941	0.128033	-2.015540
O	-2.174199	2.589228	-1.619828
O	0.592321	-3.808331	0.397673
O	4.506869	-0.349018	-0.973534
N	-0.242173	1.073342	-1.892365
N	2.327100	-0.894269	-0.916873
N	0.145640	-1.067374	-0.930848
N	1.900484	0.261874	-1.454660
N	3.872233	-2.382690	-0.099035
C	-1.776270	0.912483	0.391491
C	-2.682536	0.076571	1.061908
C	-0.784350	1.586150	1.123869
C	-2.532817	-0.124786	2.426559
C	0.595194	0.087762	-1.437000
C	-0.636797	1.344501	2.484792
C	-3.875644	-0.610108	0.416247
C	1.258573	-1.689711	-0.596150
C	-1.507976	0.489260	3.121285
C	1.535323	-2.946446	-0.002463
C	3.607525	-1.248474	-0.642740
C	1.043322	3.159028	1.038820
C	2.858704	-3.226492	0.203467
C	2.357298	2.402367	0.939624
C	-0.566761	-3.968529	-0.410898
C	5.865165	-0.685164	-0.722796
H	0.196882	1.964963	-2.072162
H	-3.216073	-0.762406	2.963977
H	0.150041	1.807603	3.059554
H	-1.392739	0.303888	4.180288
H	1.137543	4.087755	0.473678
H	0.836927	3.437445	2.076128
H	3.140081	-4.169105	0.655706
H	2.669997	2.214123	-0.088017
H	-1.224964	-3.102798	-0.365672
H	-1.086399	-4.838944	-0.017200
H	-0.304948	-4.157603	-1.455012
H	6.444332	0.169866	-1.058732
H	6.042784	-0.859845	0.338168
H	6.163103	-1.574289	-1.278447

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	1.435435
S1	N12	1.679488
S1	C17	1.805042
S1	O9	1.442709
F2	C23	1.328952
F3	C23	1.328818
F4	C23	1.342407
F5	C30	1.357444
F6	C30	1.357501
O7	C19	1.346190
O7	C28	1.407009
O10	C26	1.338733
O10	C31	1.422294
O11	C27	1.314255
O11	C32	1.421560
N12	H33	1.009992
N12	C21	1.371098
N13	C27	1.356502
N13	C24	1.370161
N13	N15	1.344575
N14	C24	1.318312
N14	C21	1.338891
N15	C21	1.316970
N16	C29	1.353052
N16	C27	1.285353
C17	C19	1.405030
C17	C18	1.403398
C18	C20	1.387528
C18	C23	1.520498
C19	C22	1.390064
C20	H34	1.078061
C20	C25	1.382026
C22	H35	1.078855
C22	C25	1.376776
C24	C26	1.417194
C25	H36	1.081263
C26	C29	1.368273
C28	C30	1.519509
C28	H38	1.093674
C28	H37	1.091236
C29	H39	1.082688
C30	H40	1.090533
C31	H42	1.087494
C31	H43	1.092918
C31	H41	1.088470
C32	H46	1.089981
C32	H45	1.089820
C32	H44	1.085985

Total SCF energy

	Value	Units
Total Energy	-2165.58888039	Eh
Nuclear Repulsion	4002.57564621	Eh
Electronic Energy	-6168.16452660	Eh
One Electron Energy	-10945.91559937	Eh
Two Electron Energy	4777.75107276	Eh
Potential Energy	-4323.87753158	Eh
Kinetic Energy	2158.28865118	Eh
Virial Ratio	2.00338242
Dispersion correction	-0.029350419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.20250	-22.95247	2.25003
y	-6.67857	6.80615	0.12759
z	3.06230	-1.61942	1.44288
μ [Debye]			6.80179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58888039	Eh
Final Single Point Energy	-2165.61823081
Nuclear Repulsion	4002.57564621	Eh
Dispersion correction	-0.029350419	Eh

Report data

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