penoxsulam_CONF22_gas

Title:	penoxsulam_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429767
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_CONF22_gas
S	-0.337566	1.028256	1.812653
F	-4.179819	-1.285402	0.634474
F	-2.258457	-1.788173	1.404884
F	-3.367401	-0.106117	2.217350
F	-0.591302	6.122837	-0.146894
F	-2.028545	4.474324	-0.027025
O	0.192055	2.646165	-0.465446
O	-0.248601	2.387960	2.293859
O	-0.758488	-0.030698	2.684026
O	-0.128724	-3.889212	-1.363897
O	4.939830	-2.281247	-0.404370
N	1.197399	0.679327	1.268242
N	2.723089	-1.933955	-0.235337
N	0.652526	-1.332914	0.132533
N	2.826056	-0.784065	0.454884
N	3.489216	-3.802614	-1.335923
C	-1.312863	0.999936	0.298555
C	-2.424573	0.172031	0.074962
C	-0.895383	1.879878	-0.704531
C	-3.055889	0.223139	-1.159806
C	1.559786	-0.481203	0.635114
C	-1.530478	1.897726	-1.939294
C	-3.038451	-0.759607	1.107544
C	1.404288	-2.261982	-0.420064
C	-2.603309	1.066164	-2.161267
C	1.120277	-3.447460	-1.144496
C	3.735390	-2.719989	-0.685867
C	0.157723	4.019985	-0.783653
C	2.205063	-4.156048	-1.576994
C	-0.728652	4.807083	0.164051
C	-1.040348	-2.968185	-1.943665
C	6.028497	-3.087275	-0.835057
H	1.882067	1.414474	1.356974
H	-3.914655	-0.398498	-1.356739
H	-1.182181	2.554449	-2.724635
H	-3.102937	1.074138	-3.120306
H	1.184681	4.370903	-0.683537
H	-0.155587	4.207559	-1.816151
H	2.058583	-5.072872	-2.134285
H	-0.481168	4.654897	1.214102
H	-0.679136	-2.607756	-2.911297
H	-1.230534	-2.114595	-1.295086
H	-1.968575	-3.513634	-2.096761
H	5.986728	-4.082054	-0.391492
H	6.044492	-3.189327	-1.920068
H	6.923269	-2.571542	-0.499580

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	1.445084
S1	C17	1.801249
S1	O9	1.434521
S1	N12	1.665609
F2	C23	1.342750
F3	C23	1.324670
F4	C23	1.329258
F5	C30	1.358956
F6	C30	1.355345
O7	C28	1.410608
O7	C19	1.351621
O10	C26	1.342865
O10	C31	1.419676
O11	C27	1.312406
O11	C32	1.421397
N12	H33	1.008506
N12	C21	1.370768
N13	C24	1.371482
N13	N15	1.345085
N13	C27	1.358521
N14	C24	1.316692
N14	C21	1.342058
N15	C21	1.314400
N16	C29	1.353543
N16	C27	1.286566
C17	C19	1.398131
C17	C18	1.404037
C18	C20	1.387741
C18	C23	1.520204
C19	C22	1.388634
C20	C25	1.385079
C20	H34	1.078283
C22	H35	1.081368
C22	C25	1.375403
C24	C26	1.418035
C25	H36	1.081410
C26	C29	1.365984
C28	H38	1.095171
C28	H37	1.089867
C28	C30	1.517671
C29	H39	1.082865
C30	H40	1.089503
C31	H42	1.088780
C31	H41	1.093935
C31	H43	1.087455
C32	H44	1.089991
C32	H46	1.085883
C32	H45	1.089917

Total SCF energy

	Value	Units
Total Energy	-2165.58681380	Eh
Nuclear Repulsion	3901.64930446	Eh
Electronic Energy	-6067.23611827	Eh
One Electron Energy	-10744.35254037	Eh
Two Electron Energy	4677.11642210	Eh
Potential Energy	-4323.88203056	Eh
Kinetic Energy	2158.29521676	Eh
Virial Ratio	2.00337841
Dispersion correction	-0.027956564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.72987	-21.33019	1.39968
y	-11.75723	11.78815	0.03092
z	-21.60386	18.79762	-2.80624
μ [Debye]			7.97131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.5868138	Eh
Final Single Point Energy	-2165.61477037
Nuclear Repulsion	3901.64930446	Eh
Dispersion correction	-0.027956564	Eh

Report data

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