Fenpropathrin_CONF20_gas

Title:	Fenpropathrin_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459337
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF20_gas
O	0.092193	1.916683	0.731891
O	0.778659	1.968904	-1.394145
O	-2.752328	-2.262763	0.318958
N	-2.260641	3.561456	2.388173
C	3.128702	0.148425	-0.368961
C	3.640202	1.534279	-0.129405
C	2.239050	1.159873	0.345983
C	2.796386	-0.316705	-1.768374
C	3.617079	-1.006286	0.480305
C	4.651300	1.795216	0.966898
C	3.835833	2.492466	-1.282459
C	1.009854	1.710920	-0.245171
C	-1.171011	2.393426	0.318996
C	-2.084506	1.293318	-0.178252
C	-1.762576	3.042132	1.492840
C	-1.946426	-0.001131	0.297321
C	-3.097904	1.609298	-1.072034
C	-2.825085	-0.983261	-0.141617
C	-3.982116	0.625375	-1.482615
C	-3.847391	-0.676062	-1.027126
C	-1.534377	-2.871559	0.423342
C	-0.582770	-2.789016	-0.586400
C	-1.294566	-3.633037	1.557482
C	0.609623	-3.482749	-0.451156
C	-0.097566	-4.322148	1.678246
C	0.860876	-4.248407	0.678681
H	2.154116	1.008011	1.416360
H	3.686997	-0.751730	-2.226068
H	2.033217	-1.096069	-1.729314
H	2.427037	0.459713	-2.429171
H	3.795203	-0.739037	1.519805
H	2.878119	-1.809432	0.478888
H	4.548779	-1.410246	0.078887
H	4.495021	1.189293	1.856884
H	5.664315	1.602324	0.608309
H	4.605959	2.840141	1.277677
H	3.785020	3.522995	-0.926922
H	4.828834	2.345731	-1.711470
H	3.108918	2.391888	-2.081057
H	-1.064172	3.152122	-0.464323
H	-1.168486	-0.250362	1.007924
H	-3.199909	2.620473	-1.445510
H	-4.774471	0.868974	-2.177285
H	-4.526183	-1.453703	-1.351001
H	-0.772986	-2.199635	-1.474529
H	-2.047362	-3.685838	2.332962
H	1.344512	-3.431397	-1.244244
H	0.085707	-4.916973	2.563191
H	1.792599	-4.789318	0.774407

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	C13	1.411896
O1	C12	1.356131
O2	C12	1.200062
O3	C21	1.365626
O3	C18	1.361818
N4	C15	1.148646
C5	C8	1.511667
C5	C9	1.514306
C5	C6	1.496533
C5	C7	1.525009
C6	C7	1.526237
C6	C10	1.514030
C6	C11	1.511928
C7	H27	1.084427
C7	C12	1.471067
C8	H28	1.091750
C8	H29	1.091495
C8	H30	1.084388
C9	H33	1.091964
C9	H32	1.091379
C9	H31	1.087985
C10	H36	1.091104
C10	H35	1.091784
C10	H34	1.087953
C11	H37	1.091320
C11	H38	1.091619
C11	H39	1.084564
C13	C14	1.513924
C13	C15	1.465837
C13	H40	1.095729
C14	C16	1.385942
C14	C17	1.387683
C16	H41	1.082711
C16	C18	1.388988
C17	H42	1.082758
C17	C19	1.385104
C18	C20	1.386942
C19	H43	1.081542
C19	C20	1.385409
C20	H44	1.081841
C21	C23	1.386950
C21	C22	1.389945
C22	H45	1.082740
C22	C24	1.386130
C23	C25	1.386458
C23	H46	1.082062
C24	H47	1.082445
C24	C26	1.387765
C25	H48	1.081912
C25	C26	1.386787
C26	H49	1.081599

Total SCF energy

	Value	Units
Total Energy	-1132.67445075	Eh
Nuclear Repulsion	2310.92303636	Eh
Electronic Energy	-3443.59748712	Eh
One Electron Energy	-6130.14125622	Eh
Two Electron Energy	2686.54376910	Eh
Potential Energy	-2260.39650680	Eh
Kinetic Energy	1127.72205605	Eh
Virial Ratio	2.00439150
Dispersion correction	-0.026474478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.67220	-30.45659	1.21562
y	-3.76889	2.77373	-0.99516
z	-6.03718	5.25702	-0.78016
μ [Debye]			4.45846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67445075	Eh
Final Single Point Energy	-1132.70092523
Nuclear Repulsion	2310.92303636	Eh
Dispersion correction	-0.026474478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License