Halfenprox_CONF356_gas

Title:	Halfenprox_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF356_gas
Br	3.006063	-2.564810	-1.299695
F	2.334426	-4.028701	0.835434
F	3.932613	-2.636720	1.219335
O	-3.567304	0.818579	0.314609
O	1.939239	-1.864660	1.168658
O	0.192518	3.928487	-0.797469
C	-3.616896	-1.554698	-0.078213
C	-4.171411	-0.371410	0.726105
C	-2.125812	-1.687627	0.212196
C	-3.878587	-1.344690	-1.573676
C	-4.398899	-2.795213	0.363558
C	-1.191106	-0.877426	-0.432411
C	-1.645676	-2.575341	1.171560
C	-3.889057	1.927405	1.099937
C	0.160140	-0.939111	-0.135139
C	-0.295865	-2.662265	1.476495
C	0.597729	-1.842217	0.816446
C	-3.053651	3.109917	0.693480
C	-1.789746	2.933637	0.144718
C	-3.538078	4.396216	0.900902
C	-1.022230	4.042004	-0.188493
C	-2.762364	5.494932	0.568554
C	-1.499589	5.326851	0.024902
C	2.753458	-2.775704	0.629397
C	1.101477	2.992527	-0.405095
C	1.951716	2.501368	-1.388116
C	1.244211	2.577924	0.914016
C	2.952867	1.605145	-1.046485
C	2.242278	1.671270	1.237687
C	3.103695	1.183466	0.266355
H	-5.263487	-0.322804	0.587158
H	-3.992021	-0.550265	1.797917
H	-4.952278	-1.289708	-1.761904
H	-3.440897	-0.427498	-1.960979
H	-3.481461	-2.178710	-2.153210
H	-5.443140	-2.708004	0.061058
H	-4.392017	-2.938316	1.445291
H	-3.997788	-3.698767	-0.096596
H	-1.508470	-0.171434	-1.185817
H	-2.323316	-3.225144	1.706745
H	-4.955866	2.182303	1.012762
H	-3.710144	1.709127	2.164812
H	0.859948	-0.279625	-0.630929
H	0.046322	-3.352033	2.235854
H	-1.406442	1.936275	-0.022946
H	-4.527774	4.541272	1.316686
H	-3.144960	6.493874	0.730223
H	-0.888861	6.178014	-0.245072
H	1.830774	2.835339	-2.410358
H	0.587975	2.957918	1.685819
H	3.613529	1.227684	-1.815712
H	2.345660	1.344497	2.263681
H	3.877238	0.475100	0.527911

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.956957
F2	C24	1.337176
F3	C24	1.325802
O4	C8	1.396549
O4	C14	1.396338
O5	C24	1.335573
O5	C17	1.387158
O6	C21	1.363580
O6	C25	1.362419
C7	C8	1.534466
C7	C10	1.532643
C7	C11	1.531525
C7	C9	1.524906
C8	H31	1.101952
C8	H32	1.101340
C9	C13	1.392460
C9	C12	1.394855
C10	H33	1.091451
C10	H34	1.087574
C10	H35	1.090485
C11	H36	1.090665
C11	H37	1.091179
C11	H38	1.090432
C12	C15	1.384934
C12	H39	1.080169
C13	H40	1.080677
C13	C16	1.386554
C14	H42	1.101641
C14	H41	1.100297
C14	C18	1.503810
C15	H43	1.081878
C15	C17	1.382967
C16	C17	1.380816
C16	H44	1.081433
C18	C19	1.389126
C18	C20	1.390057
C19	C21	1.388736
C19	H45	1.081556
C20	H46	1.083243
C20	C22	1.385411
C21	C23	1.387170
C22	C23	1.385067
C22	H47	1.081851
C23	H48	1.081829
C25	C26	1.389415
C25	C27	1.390080
C26	H49	1.082193
C26	C28	1.386445
C27	C29	1.386695
C27	H50	1.081999
C28	H51	1.081971
C28	C30	1.387123
C29	H52	1.081726
C29	C30	1.386895
C30	H53	1.081001

Total SCF energy

	Value	Units
Total Energy	-3928.09281558	Eh
Nuclear Repulsion	3562.77753833	Eh
Electronic Energy	-7490.87035390	Eh
One Electron Energy	-12521.73694429	Eh
Two Electron Energy	5030.86659038	Eh
Potential Energy	-7846.92747986	Eh
Kinetic Energy	3918.83466428	Eh
Virial Ratio	2.00236248
Dispersion correction	-0.032301091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.66850	74.13553	-1.53298
y	40.77442	-40.74533	0.02909
z	14.58536	-14.09207	0.49329
μ [Debye]			4.09395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09281558	Eh
Final Single Point Energy	-3928.12511667
Nuclear Repulsion	3562.77753833	Eh
Dispersion correction	-0.032301091	Eh

Report data

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