penoxsulam_CONF105_gas

Title:	penoxsulam_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429778
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_CONF105_gas
S	-1.676017	-0.276489	1.110112
F	-5.778852	1.774814	0.240674
F	-4.662789	0.036578	-0.300001
F	-4.937108	0.573676	1.789804
F	2.020540	3.643828	-0.539729
F	3.402578	2.895819	0.986848
O	0.153876	1.672429	0.248335
O	-0.660254	-0.142120	2.122843
O	-2.870330	-1.039699	1.366023
O	2.328009	-4.853340	-2.078188
O	3.999046	-0.442584	0.555840
N	-0.997179	-0.965155	-0.267784
N	2.335037	-1.673092	-0.317271
N	0.497032	-2.603925	-1.034501
N	1.364570	-0.827324	0.062496
N	4.499378	-2.419806	-0.514565
C	-2.138139	1.378112	0.568404
C	-3.446119	1.884176	0.495703
C	-1.057915	2.233690	0.334132
C	-3.620592	3.245949	0.290625
C	0.293332	-1.441407	-0.383566
C	-1.252421	3.594051	0.133233
C	-4.704539	1.043647	0.571259
C	1.805454	-2.742099	-0.989953
C	-2.535379	4.094129	0.137544
C	2.713319	-3.726590	-1.459769
C	3.667361	-1.535480	-0.094621
C	1.208603	2.121005	1.075062
C	4.033812	-3.496540	-1.192146
C	2.356101	2.546433	0.193406
C	1.374111	-4.733909	-3.122442
C	5.382690	-0.241888	0.820737
H	-1.667300	-1.551031	-0.750752
H	-4.613926	3.662296	0.236400
H	-0.403436	4.236952	-0.053360
H	-2.703158	5.151287	-0.016013
H	0.899378	2.949758	1.721385
H	1.524319	1.285786	1.701283
H	4.776887	-4.213826	-1.517019
H	2.673202	1.761314	-0.493005
H	1.306337	-5.715629	-3.585380
H	1.696497	-4.012091	-3.878266
H	0.392235	-4.443390	-2.749622
H	5.441223	0.710014	1.339279
H	5.783675	-1.036379	1.449519
H	5.961329	-0.199269	-0.101871

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	1.801308
S1	N12	1.683354
S1	O9	1.440265
S1	O8	1.440643
F2	C23	1.340910
F3	C23	1.332301
F4	C23	1.326579
F5	C30	1.361750
F6	C30	1.358946
O7	C28	1.413205
O7	C19	1.338212
O10	C26	1.341816
O10	C31	1.419384
O11	C32	1.422997
O11	C27	1.314358
N12	C21	1.380449
N12	H33	1.012705
N13	C27	1.357791
N13	C24	1.369575
N13	N15	1.342145
N14	C21	1.347835
N14	C24	1.316452
N15	C21	1.312867
N16	C27	1.284771
N16	C29	1.354704
C17	C19	1.397777
C17	C18	1.404350
C18	C20	1.388137
C18	C23	1.515196
C19	C22	1.388803
C20	C25	1.385832
C20	H34	1.078424
C22	C25	1.376981
C22	H35	1.081163
C24	C26	1.419214
C25	H36	1.081348
C26	C29	1.366838
C28	H38	1.090605
C28	C30	1.508330
C28	H37	1.095530
C29	H39	1.082683
C30	H40	1.090011
C31	H42	1.093720
C31	H41	1.087510
C31	H43	1.089714
C32	H45	1.089666
C32	H44	1.085555
C32	H46	1.089883

Total SCF energy

	Value	Units
Total Energy	-2165.58846364	Eh
Nuclear Repulsion	3821.60456070	Eh
Electronic Energy	-5987.19302434	Eh
One Electron Energy	-10584.16144344	Eh
Two Electron Energy	4596.96841910	Eh
Potential Energy	-4323.88237974	Eh
Kinetic Energy	2158.29391610	Eh
Virial Ratio	2.00337977
Dispersion correction	-0.026607054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.43566	-28.08036	1.35530
y	-9.95749	10.82530	0.86781
z	-9.11231	7.89582	-1.21649
μ [Debye]			5.12775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58846364	Eh
Final Single Point Energy	-2165.6150707
Nuclear Repulsion	3821.6045607	Eh
Dispersion correction	-0.026607054	Eh

Report data

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