penoxsulam_CONF21_gas

Title:	penoxsulam_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429768
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_CONF21_gas
S	-0.797242	0.873780	1.775121
F	-2.938949	-1.687289	0.810963
F	-3.871798	0.196274	1.342088
F	-4.469098	-0.857872	-0.416969
F	0.273523	5.953724	-0.284176
F	-1.364468	4.585946	-0.766707
O	0.525621	2.391665	-0.241530
O	-0.825378	2.217069	2.307203
O	-1.473519	-0.206911	2.433383
O	0.211041	-4.012623	-1.411138
O	4.954019	-1.857919	0.023915
N	0.823607	0.481729	1.710623
N	2.703911	-1.820437	0.104007
N	0.560503	-1.473383	0.376128
N	2.635223	-0.717938	0.868030
N	3.753491	-3.481706	-1.082349
C	-1.294374	0.928880	0.043860
C	-2.389066	0.230279	-0.487801
C	-0.516825	1.733301	-0.795659
C	-2.624823	0.294970	-1.853197
C	1.334532	-0.572425	0.993313
C	-0.764500	1.774643	-2.161443
C	-3.406505	-0.538363	0.337963
C	1.442846	-2.275784	-0.192764
C	-1.806798	1.043472	-2.683067
C	1.346790	-3.435801	-1.004794
C	3.830137	-2.430014	-0.347456
C	0.821916	3.717429	-0.619868
C	2.539776	-3.979222	-1.405024
C	-0.201676	4.698432	-0.079704
C	-1.039328	-3.564436	-0.917747
C	6.154931	-2.468244	-0.425712
H	1.455163	1.249247	1.887164
H	-3.460002	-0.231425	-2.287186
H	-0.141537	2.367485	-2.816648
H	-2.000376	1.065774	-3.746560
H	1.792588	3.935827	-0.175178
H	0.922037	3.842121	-1.703300
H	2.535658	-4.866021	-2.026236
H	-0.407902	4.555051	0.982266
H	-1.093112	-3.608447	0.169595
H	-1.779070	-4.241264	-1.339007
H	-1.260871	-2.546601	-1.238502
H	6.960107	-1.862852	-0.019780
H	6.243332	-3.492182	-0.061862
H	6.213673	-2.479617	-1.514384

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	1.445105
S1	C17	1.802066
S1	O9	1.434766
S1	N12	1.668837
F2	C23	1.327542
F3	C23	1.328328
F4	C23	1.342055
F5	C30	1.357712
F6	C30	1.355253
O7	C28	1.410170
O7	C19	1.351738
O10	C26	1.337073
O10	C31	1.416944
O11	C32	1.420159
O11	C27	1.314656
N12	H33	1.009512
N12	C21	1.373615
N13	N15	1.343113
N13	C24	1.373208
N13	C27	1.357862
N14	C21	1.338568
N14	C24	1.321368
N15	C21	1.314788
N16	C29	1.350831
N16	C27	1.285301
C17	C19	1.398738
C17	C18	1.403231
C18	C20	1.387109
C18	C23	1.519170
C19	C22	1.388675
C20	C25	1.384956
C20	H34	1.078407
C22	H35	1.081128
C22	C25	1.375895
C24	C26	1.419246
C25	H36	1.081197
C26	C29	1.370659
C28	H37	1.089794
C28	H38	1.095170
C28	C30	1.517196
C29	H39	1.082744
C30	H40	1.091269
C31	H42	1.087554
C31	H43	1.089933
C31	H41	1.089561
C32	H44	1.086089
C32	H45	1.090253
C32	H46	1.090315

Total SCF energy

	Value	Units
Total Energy	-2165.58709209	Eh
Nuclear Repulsion	3907.60878237	Eh
Electronic Energy	-6073.19587446	Eh
One Electron Energy	-10755.95768115	Eh
Two Electron Energy	4682.76180668	Eh
Potential Energy	-4323.87719190	Eh
Kinetic Energy	2158.29009981	Eh
Virial Ratio	2.00338091
Dispersion correction	-0.028030876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.62541	-24.84159	1.78382
y	-13.55079	13.46962	-0.08118
z	-13.55525	11.38921	-2.16604
μ [Debye]			7.13532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58709209	Eh
Final Single Point Energy	-2165.61512297
Nuclear Repulsion	3907.60878237	Eh
Dispersion correction	-0.028030876	Eh

Report data

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