Halfenprox_CONF22_gas

Title:	Halfenprox_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412131
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_CONF22_gas
Br	2.366988	-3.411714	-0.733159
F	3.008885	-1.067558	0.390574
F	3.641669	-1.223100	-1.652303
O	-4.313204	0.715091	-0.437111
O	1.571497	-0.816229	-1.293192
O	0.424536	2.386155	-0.676177
C	-3.772021	-1.373491	0.607918
C	-4.272541	0.062548	0.803106
C	-2.332462	-1.304192	0.111815
C	-4.693019	-2.110566	-0.366654
C	-3.851340	-2.089682	1.961367
C	-1.304612	-0.949057	0.983744
C	-1.991504	-1.507764	-1.221505
C	-4.409137	2.108037	-0.353589
C	0.005964	-0.799295	0.562540
C	-0.684985	-1.368584	-1.664974
C	0.306924	-1.012039	-0.771675
C	-3.109556	2.782795	0.015331
C	-1.901144	2.260041	-0.430242
C	-3.111316	3.955528	0.760120
C	-0.714611	2.918300	-0.149035
C	-1.919807	4.612725	1.029683
C	-0.714054	4.105833	0.574239
C	2.636175	-1.473427	-0.826746
C	1.569807	2.297142	0.052522
C	2.756951	2.260032	-0.668361
C	1.589569	2.181044	1.437688
C	3.960498	2.107340	-0.002289
C	2.804944	2.034330	2.091127
C	3.994012	1.997362	1.380503
H	-5.275366	0.043605	1.258614
H	-3.608104	0.584402	1.506310
H	-4.345905	-3.130486	-0.539154
H	-5.699401	-2.172311	0.050787
H	-4.777656	-1.610838	-1.329615
H	-3.435187	-3.094799	1.892073
H	-4.890020	-2.181239	2.283293
H	-3.316545	-1.565121	2.753479
H	-1.517927	-0.761767	2.027774
H	-2.747519	-1.776796	-1.944790
H	-4.721837	2.450849	-1.343789
H	-5.197524	2.418079	0.348197
H	0.764968	-0.497138	1.268854
H	-0.438979	-1.526743	-2.706521
H	-1.871691	1.341515	-1.002837
H	-4.046058	4.362327	1.127236
H	-1.927295	5.531719	1.600971
H	0.212100	4.627110	0.778853
H	2.724636	2.339669	-1.746815
H	0.668578	2.197733	2.005734
H	4.879951	2.074364	-0.571613
H	2.815156	1.942205	3.169431
H	4.936250	1.877986	1.897442

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	1.959127
F2	C24	1.336230
F3	C24	1.324849
O4	C8	1.402000
O4	C14	1.398741
O5	C24	1.335298
O5	C17	1.381834
O6	C25	1.360357
O6	C21	1.363346
C7	C8	1.533241
C7	C9	1.524221
C7	C11	1.533312
C7	C10	1.530133
C8	H32	1.099229
C8	H31	1.101592
C9	C13	1.391200
C9	C12	1.393864
C10	H33	1.091092
C10	H35	1.088203
C10	H34	1.091272
C11	H37	1.091272
C11	H38	1.090235
C11	H36	1.090067
C12	H39	1.081933
C12	C15	1.384721
C13	H40	1.080314
C13	C16	1.386733
C14	H42	1.100083
C14	C18	1.510070
C14	H41	1.093525
C15	H43	1.079938
C15	C17	1.384184
C16	C17	1.381662
C16	H44	1.081829
C18	C19	1.389988
C18	C20	1.389250
C19	H45	1.082785
C19	C21	1.385728
C20	C22	1.387179
C20	H46	1.083514
C21	C23	1.390453
C22	H47	1.082116
C22	C23	1.384994
C23	H48	1.082293
C25	C27	1.390163
C25	C26	1.389374
C26	C28	1.384013
C26	H49	1.081873
C27	H50	1.082210
C27	C29	1.387676
C28	C30	1.387563
C28	H51	1.081948
C29	C30	1.385726
C29	H52	1.082280
C30	H53	1.081337

Total SCF energy

	Value	Units
Total Energy	-3928.09135457	Eh
Nuclear Repulsion	3661.96033528	Eh
Electronic Energy	-7590.05168985	Eh
One Electron Energy	-12720.59071688	Eh
Two Electron Energy	5130.53902703	Eh
Potential Energy	-7846.93880346	Eh
Kinetic Energy	3918.84744889	Eh
Virial Ratio	2.00235883
Dispersion correction	-0.035122016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.62295	65.46512	-1.15783
y	46.59375	-46.20858	0.38517
z	20.74927	-19.95678	0.79248
μ [Debye]			3.69827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09135457	Eh
Final Single Point Energy	-3928.12647658
Nuclear Repulsion	3661.96033528	Eh
Dispersion correction	-0.035122016	Eh

Report data

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