Halfenprox_CONF487_gas

Title:	Halfenprox_CONF487_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460247
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF487_gas
Br	2.147889	-0.857767	1.774559
F	4.004484	-2.209566	0.374351
F	2.327657	-3.409429	0.982539
O	-3.292496	0.934091	-0.321132
O	2.187753	-2.020554	-0.745031
O	0.889896	3.607202	0.764058
C	-3.380399	-1.114043	-1.582523
C	-3.916055	-0.313267	-0.388349
C	-1.894573	-1.386646	-1.375084
C	-3.616781	-0.343070	-2.886398
C	-4.202980	-2.403414	-1.642846
C	-1.421569	-2.635647	-0.982459
C	-0.950853	-0.371477	-1.547721
C	-3.613033	1.682333	0.816889
C	-0.072675	-2.875487	-0.757883
C	0.395607	-0.586382	-1.317007
C	0.824229	-1.837567	-0.915873
C	-2.688977	2.863097	0.905363
C	-1.319199	2.679863	0.750986
C	-3.182763	4.133345	1.173191
C	-0.463894	3.765231	0.861579
C	-2.317022	5.209821	1.296389
C	-0.953053	5.034721	1.132993
C	2.684232	-2.219954	0.477731
C	1.434198	3.074429	-0.363821
C	0.834351	3.168710	-1.614639
C	2.671136	2.456708	-0.224566
C	1.487355	2.645210	-2.721900
C	3.311360	1.941978	-1.339476
C	2.725132	2.032699	-2.594657
H	-5.006988	-0.199346	-0.496119
H	-3.742825	-0.886932	0.535705
H	-3.253240	-0.917049	-3.739690
H	-4.684254	-0.165889	-3.033163
H	-3.125198	0.627028	-2.902250
H	-4.184187	-2.960028	-0.704156
H	-3.848198	-3.065304	-2.433792
H	-5.246983	-2.170644	-1.856967
H	-2.103386	-3.463373	-0.848689
H	-1.253925	0.616417	-1.861996
H	-4.658433	2.022932	0.790581
H	-3.508001	1.067116	1.723681
H	0.258150	-3.865331	-0.477545
H	1.109930	0.214074	-1.452974
H	-0.917551	1.693376	0.550348
H	-4.249285	4.284344	1.285026
H	-2.708383	6.196231	1.506370
H	-0.267396	5.867286	1.218025
H	-0.127083	3.651529	-1.731007
H	3.121935	2.383392	0.755920
H	1.018251	2.720953	-3.694047
H	4.271205	1.456968	-1.222109
H	3.224105	1.623112	-3.462068

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	1.955756
F2	C24	1.324334
F3	C24	1.340458
O4	C14	1.399179
O4	C8	1.396154
O5	C24	1.334690
O5	C17	1.386315
O6	C25	1.360964
O6	C21	1.366467
C7	C9	1.524802
C7	C10	1.533090
C7	C11	1.530606
C7	C8	1.534347
C8	H32	1.101352
C8	H31	1.102147
C9	C12	1.392081
C9	C13	1.396775
C10	H34	1.091985
C10	H33	1.090743
C10	H35	1.087656
C11	H38	1.090858
C11	H37	1.090671
C11	H36	1.091472
C12	H39	1.080694
C12	C15	1.388334
C13	C16	1.382884
C13	H40	1.080072
C14	C18	1.501969
C14	H41	1.099800
C14	H42	1.100816
C15	H43	1.080660
C15	C17	1.380824
C16	H44	1.081422
C16	C17	1.382060
C18	C20	1.388916
C18	C19	1.390575
C19	H45	1.083851
C19	C21	1.386290
C20	C22	1.386898
C20	H46	1.082948
C21	C23	1.387280
C22	C23	1.384836
C22	H47	1.081786
C23	H48	1.081906
C25	C27	1.389600
C25	C26	1.390414
C26	C28	1.387982
C26	H49	1.082133
C27	H50	1.081641
C27	C29	1.384868
C28	C30	1.386886
C28	H51	1.082065
C29	C30	1.388299
C29	H52	1.081810
C30	H53	1.081267

Total SCF energy

	Value	Units
Total Energy	-3928.09356259	Eh
Nuclear Repulsion	3635.45384386	Eh
Electronic Energy	-7563.54740646	Eh
One Electron Energy	-12667.21639026	Eh
Two Electron Energy	5103.66898380	Eh
Potential Energy	-7846.94155206	Eh
Kinetic Energy	3918.84798946	Eh
Virial Ratio	2.00235926
Dispersion correction	-0.032780724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.03256	62.42437	-1.60819
y	25.00805	-24.86980	0.13825
z	-37.13917	36.78769	-0.35148
μ [Debye]			4.19893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09356259	Eh
Final Single Point Energy	-3928.12634332
Nuclear Repulsion	3635.45384386	Eh
Dispersion correction	-0.032780724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License