penoxsulam_CONF2_gas

Title:	penoxsulam_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429770
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_CONF2_gas
S	-1.824683	1.242517	-1.466849
F	-4.589710	0.235021	-0.467838
F	-3.547339	-1.666854	-0.525998
F	-4.733790	-1.129911	1.163874
F	3.227429	3.160416	1.669566
F	2.261769	1.193479	1.569304
O	-0.036666	2.419265	0.431485
O	-2.533642	0.192949	-2.141355
O	-2.155100	2.635325	-1.646803
O	0.620885	-3.867040	0.067192
O	4.534301	-0.322791	-1.076371
N	-0.220981	1.130282	-1.953454
N	2.349368	-0.852286	-1.008524
N	0.170426	-1.045835	-1.076771
N	1.921744	0.321729	-1.506035
N	3.896115	-2.388995	-0.287945
C	-1.783508	0.873474	0.300782
C	-2.691998	0.005726	0.924540
C	-0.799970	1.515594	1.071141
C	-2.545761	-0.265805	2.278113
C	0.617922	0.134194	-1.522844
C	-0.654690	1.205245	2.418554
C	-3.888314	-0.639551	0.243283
C	1.282521	-1.670763	-0.744000
C	-1.523821	0.313273	3.006505
C	1.559032	-2.949713	-0.199732
C	3.631439	-1.228246	-0.773100
C	0.987362	3.132335	1.079139
C	2.881467	-3.234151	0.004961
C	2.323323	2.416809	0.983324
C	-0.611150	-3.427377	0.622705
C	5.893341	-0.692536	-0.880114
H	0.215984	2.029382	-2.097988
H	-3.233309	-0.926788	2.780985
H	0.127472	1.642500	3.019253
H	-1.411663	0.074873	4.055286
H	1.068356	4.083126	0.549790
H	0.750805	3.366366	2.121046
H	3.163221	-4.196811	0.412561
H	2.668961	2.278334	-0.041829
H	-0.452845	-2.773044	1.484428
H	-1.127254	-4.325283	0.954486
H	-1.226701	-2.905397	-0.106790
H	6.159639	-1.559516	-1.484635
H	6.478319	0.167448	-1.192386
H	6.097325	-0.920275	0.165895

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	1.806214
S1	O9	1.442731
S1	N12	1.679655
S1	O8	1.434982
F2	C23	1.327601
F3	C23	1.327934
F4	C23	1.342673
F5	C30	1.356940
F6	C30	1.357828
O7	C19	1.344773
O7	C28	1.405901
O10	C26	1.338976
O10	C31	1.421200
O11	C27	1.314147
O11	C32	1.422047
N12	H33	1.010054
N12	C21	1.371632
N13	C27	1.356642
N13	C24	1.370416
N13	N15	1.344876
N14	C24	1.318342
N14	C21	1.338545
N15	C21	1.317347
N16	C29	1.352625
N16	C27	1.285600
C17	C19	1.404677
C17	C18	1.402646
C18	C20	1.388263
C18	C23	1.520416
C19	C22	1.390304
C20	H34	1.078193
C20	C25	1.382117
C22	H35	1.078800
C22	C25	1.377203
C24	C26	1.417180
C25	H36	1.081367
C26	C29	1.368078
C28	C30	1.518535
C28	H38	1.093755
C28	H37	1.091226
C29	H39	1.082699
C30	H40	1.090679
C31	H43	1.087901
C31	H41	1.093517
C31	H42	1.087510
C32	H44	1.089961
C32	H46	1.089775
C32	H45	1.085949

Total SCF energy

	Value	Units
Total Energy	-2165.58828216	Eh
Nuclear Repulsion	4010.81475458	Eh
Electronic Energy	-6176.40303674	Eh
One Electron Energy	-10962.05324115	Eh
Two Electron Energy	4785.65020441	Eh
Potential Energy	-4323.88340084	Eh
Kinetic Energy	2158.29511867	Eh
Virial Ratio	2.00337913
Dispersion correction	-0.030263088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.07507	-22.85176	2.22331
y	-5.29059	5.62485	0.33426
z	7.05687	-5.09643	1.96044
μ [Debye]			7.58212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58828216	Eh
Final Single Point Energy	-2165.61854525
Nuclear Repulsion	4010.81475458	Eh
Dispersion correction	-0.030263088	Eh

Report data

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