Fenpropathrin_CONF455_gas

Title:	Fenpropathrin_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412965
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF455_gas
O	0.259277	2.110956	-0.940835
O	1.791239	0.600581	-0.340700
O	-2.141645	-2.638714	1.630682
N	-2.367598	1.992932	-2.954680
C	3.208239	3.038467	1.057685
C	3.754426	3.068194	-0.334872
C	2.247255	2.958357	-0.124673
C	3.441467	1.840891	1.950603
C	3.139292	4.313008	1.873155
C	4.240405	4.372606	-0.930776
C	4.546336	1.899397	-0.875543
C	1.469845	1.751993	-0.452801
C	-0.631152	1.051280	-1.243409
C	-1.340379	0.534294	-0.013330
C	-1.596760	1.598377	-2.200341
C	-1.390977	-0.831619	0.215062
C	-1.939504	1.423132	0.869126
C	-2.067140	-1.316540	1.328528
C	-2.589965	0.928166	1.987502
C	-2.663727	-0.435112	2.220111
C	-2.029215	-3.568261	0.632125
C	-2.910036	-3.574910	-0.441903
C	-1.043111	-4.534905	0.745791
C	-2.792107	-4.560400	-1.408760
C	-0.941691	-5.521804	-0.224199
C	-1.809954	-5.535896	-1.304724
H	1.699095	3.872979	-0.321944
H	3.477432	0.889864	1.430885
H	4.384906	1.967808	2.485308
H	2.649913	1.769688	2.698427
H	4.104536	4.523080	2.338218
H	2.855411	5.188153	1.292319
H	2.405547	4.206645	2.673736
H	3.633029	5.231852	-0.653843
H	5.265909	4.577465	-0.616936
H	4.236047	4.313560	-2.020241
H	4.222095	0.929962	-0.513655
H	4.484586	1.875828	-1.964882
H	5.598769	2.021679	-0.612124
H	-0.103171	0.227991	-1.735810
H	-0.894559	-1.511203	-0.466209
H	-1.903822	2.489101	0.686685
H	-3.058969	1.611021	2.683102
H	-3.179189	-0.823695	3.088428
H	-3.681645	-2.819285	-0.519419
H	-0.367564	-4.513798	1.590706
H	-3.477362	-4.567554	-2.245887
H	-0.173694	-6.278566	-0.135053
H	-1.724689	-6.303806	-2.061463

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.353701
O1	C13	1.416802
O2	C12	1.200671
O3	C18	1.358305
O3	C21	1.368873
N4	C15	1.148430
C5	C7	1.525739
C5	C9	1.514662
C5	C6	1.496135
C5	C8	1.511915
C6	C7	1.525717
C6	C10	1.514189
C6	C11	1.511798
C7	H27	1.084402
C7	C12	1.472192
C8	H29	1.091831
C8	H28	1.084367
C8	H30	1.091269
C9	H31	1.091838
C9	H32	1.088043
C9	H33	1.091158
C10	H36	1.091073
C10	H35	1.091843
C10	H34	1.088072
C11	H38	1.091342
C11	H39	1.091768
C11	H37	1.084389
C13	C14	1.511083
C13	C15	1.465412
C13	H40	1.095001
C14	C16	1.385800
C14	C17	1.388421
C16	C18	1.390018
C16	H41	1.082772
C17	H42	1.082057
C17	C19	1.385228
C18	C20	1.388435
C19	C20	1.384946
C19	H43	1.081719
C20	H44	1.081976
C21	C22	1.389038
C21	C23	1.385540
C22	C24	1.385608
C22	H45	1.082755
C23	H46	1.081985
C23	C25	1.387493
C24	C26	1.388179
C24	H47	1.081854
C25	H48	1.081876
C25	C26	1.386223
C26	H49	1.081485

Total SCF energy

	Value	Units
Total Energy	-1132.67529274	Eh
Nuclear Repulsion	2218.11287120	Eh
Electronic Energy	-3350.78816394	Eh
One Electron Energy	-5944.86746101	Eh
Two Electron Energy	2594.07929707	Eh
Potential Energy	-2260.40001285	Eh
Kinetic Energy	1127.72472011	Eh
Virial Ratio	2.00438988
Dispersion correction	-0.023561315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.57428	-27.51794	1.05634
y	15.56463	-15.62466	-0.06003
z	5.95174	-5.08489	0.86685
μ [Debye]			3.47668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67529274	Eh
Final Single Point Energy	-1132.69885405
Nuclear Repulsion	2218.1128712	Eh
Dispersion correction	-0.023561315	Eh

Report data

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