Halfenprox_CONF82_gas

Title:	Halfenprox_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412108
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_CONF82_gas
Br	2.547486	-2.987755	-1.960550
F	2.360051	-3.953849	0.524547
F	4.030599	-2.620556	0.246181
O	-3.554971	0.681452	1.425856
O	2.093804	-1.746014	0.486642
O	0.201643	3.297088	-0.904473
C	-3.588627	-1.365192	0.194875
C	-3.994215	0.109759	0.224463
C	-2.072374	-1.477010	0.305205
C	-4.044159	-1.954344	-1.145847
C	-4.315960	-2.104505	1.318388
C	-1.257886	-0.843012	-0.633420
C	-1.443544	-2.202578	1.310348
C	-3.876643	2.033861	1.567570
C	0.121009	-0.936305	-0.584741
C	-0.061611	-2.318294	1.371100
C	0.710060	-1.690709	0.414083
C	-3.106863	2.952018	0.647434
C	-1.787423	2.662691	0.315331
C	-3.702687	4.107721	0.158775
C	-1.071701	3.541634	-0.487739
C	-2.979035	4.979417	-0.640815
C	-1.661702	4.705903	-0.963560
C	2.744116	-2.795029	-0.021077
C	1.128242	2.711485	-0.094117
C	2.122325	1.976810	-0.728240
C	1.147904	2.870712	1.285461
C	3.122592	1.380701	0.020880
C	2.152509	2.261554	2.022936
C	3.138434	1.511538	1.401554
H	-3.575972	0.637952	-0.643292
H	-5.090173	0.183546	0.136355
H	-3.594355	-1.442567	-1.997132
H	-3.771557	-3.007499	-1.215794
H	-5.128573	-1.883033	-1.251789
H	-5.394333	-1.991245	1.196009
H	-4.057383	-1.721015	2.304394
H	-4.101583	-3.174001	1.297756
H	-1.697762	-0.250907	-1.426168
H	-2.026409	-2.694313	2.075635
H	-4.955024	2.204773	1.430319
H	-3.648051	2.290774	2.605529
H	0.732336	-0.420548	-1.310890
H	0.401454	-2.878559	2.171765
H	-1.328555	1.749814	0.676938
H	-4.735426	4.327489	0.401129
H	-3.444459	5.880229	-1.018412
H	-1.088540	5.377463	-1.588889
H	2.105837	1.880877	-1.806441
H	0.391978	3.460641	1.786416
H	3.887213	0.800830	-0.478392
H	2.160658	2.381795	3.098248
H	3.912112	1.033696	1.986222

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	1.958919
F2	C24	1.337189
F3	C24	1.325483
O4	C14	1.397342
O4	C8	1.401111
O5	C17	1.386748
O5	C24	1.334585
O6	C25	1.363156
O6	C21	1.361938
C7	C8	1.529986
C7	C10	1.533670
C7	C9	1.524368
C7	C11	1.529012
C8	H32	1.101967
C8	H31	1.098596
C9	C13	1.390032
C9	C12	1.395120
C10	H33	1.090379
C10	H35	1.091908
C10	H34	1.090110
C11	H37	1.089098
C11	H36	1.091189
C11	H38	1.090965
C12	C15	1.382904
C12	H39	1.082834
C13	C16	1.388099
C13	H40	1.080370
C14	H42	1.093443
C14	H41	1.100434
C14	C18	1.510703
C15	H43	1.080286
C15	C17	1.383386
C16	C17	1.380297
C16	H44	1.081384
C18	C20	1.389044
C18	C19	1.391016
C19	H45	1.083819
C19	C21	1.389144
C20	H46	1.083320
C20	C22	1.386676
C21	C23	1.389255
C22	C23	1.383597
C22	H47	1.081971
C23	H48	1.081917
C25	C26	1.389266
C25	C27	1.388876
C26	C28	1.384580
C26	H49	1.082586
C27	C29	1.387146
C27	H50	1.081849
C28	C30	1.386950
C28	H51	1.081743
C29	H52	1.082044
C29	C30	1.385889
C30	H53	1.081086

Total SCF energy

	Value	Units
Total Energy	-3928.09230908	Eh
Nuclear Repulsion	3577.96483630	Eh
Electronic Energy	-7506.05714538	Eh
One Electron Energy	-12552.21191591	Eh
Two Electron Energy	5046.15477053	Eh
Potential Energy	-7846.94467268	Eh
Kinetic Energy	3918.85236360	Eh
Virial Ratio	2.00235782
Dispersion correction	-0.032515040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.68006	69.25394	-1.42612
y	47.43628	-47.03297	0.40331
z	26.07610	-25.85258	0.22352
μ [Debye]			3.80967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09230908	Eh
Final Single Point Energy	-3928.12482412
Nuclear Repulsion	3577.9648363	Eh
Dispersion correction	-0.032515040	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License