Halfenprox_CONF150_water

Title:	Halfenprox_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460385
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_CONF150_water
Br	2.556136	-2.950579	0.868497
F	2.430629	-0.849805	-0.804590
F	2.892788	-2.703517	-1.783665
O	-4.367142	0.675757	-0.710863
O	0.857065	-2.362496	-1.248301
O	0.352987	3.827111	-0.249110
C	-3.974571	-0.668574	1.254825
C	-4.218945	0.735808	0.692443
C	-2.670304	-1.183712	0.661020
C	-5.165700	-1.570589	0.932022
C	-3.869634	-0.549641	2.778868
C	-2.628175	-2.188495	-0.301336
C	-1.458055	-0.594204	1.018457
C	-3.934942	1.834379	-1.395598
C	-1.435348	-2.579854	-0.890768
C	-0.254687	-0.962427	0.438196
C	-0.257418	-1.953909	-0.529188
C	-2.434884	1.880163	-1.526824
C	-1.689887	2.814124	-0.818755
C	-1.776077	0.946349	-2.324754
C	-0.304567	2.829582	-0.924308
C	-0.393916	0.966138	-2.419158
C	0.355218	1.908053	-1.724670
C	2.113816	-2.149990	-0.863327
C	1.571958	3.575046	0.329283
C	2.549083	4.552109	0.207238
C	1.810294	2.421363	1.065529
C	3.775306	4.371205	0.831840
C	3.046276	2.245109	1.669787
C	4.033083	3.216053	1.556871
H	-5.123971	1.161426	1.147604
H	-3.383159	1.386010	0.977387
H	-5.023371	-2.573097	1.339826
H	-6.069184	-1.157711	1.384588
H	-5.355834	-1.671793	-0.136155
H	-4.815362	-0.200787	3.197452
H	-3.097643	0.152572	3.094059
H	-3.644417	-1.517456	3.228462
H	-3.532897	-2.688997	-0.616172
H	-1.431856	0.198352	1.755284
H	-4.393072	1.792722	-2.386310
H	-4.300902	2.745201	-0.906817
H	-1.428140	-3.358168	-1.642844
H	0.640953	-0.445076	0.744483
H	-2.187588	3.541979	-0.188321
H	-2.343393	0.207640	-2.877806
H	0.115544	0.244378	-3.044761
H	1.433561	1.919482	-1.818578
H	2.348494	5.449050	-0.364636
H	1.036616	1.674488	1.183463
H	4.534445	5.136882	0.740715
H	3.231762	1.345082	2.241480
H	4.993111	3.075412	2.034927

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	1.958521
F2	C24	1.339515
F3	C24	1.326730
O4	C8	1.412387
O4	C14	1.413529
O5	C24	1.331460
O5	C17	1.387854
O6	C25	1.372576
O6	C21	1.372346
C7	C11	1.532274
C7	C9	1.522854
C7	C10	1.528601
C7	C8	1.532410
C8	H32	1.096583
C8	H31	1.098815
C9	C13	1.394571
C9	C12	1.391939
C10	H35	1.089677
C10	H34	1.091589
C10	H33	1.091597
C11	H37	1.090146
C11	H38	1.090653
C11	H36	1.091473
C12	C15	1.386877
C12	H39	1.080808
C13	H40	1.082472
C13	C16	1.385780
C14	C18	1.506483
C14	H42	1.096554
C14	H41	1.092304
C15	H43	1.082332
C15	C17	1.382051
C16	H44	1.078719
C16	C17	1.385235
C18	C19	1.388764
C18	C20	1.393818
C19	H45	1.083940
C19	C21	1.389421
C20	H46	1.083238
C20	C22	1.385523
C21	C23	1.387484
C22	C23	1.389503
C22	H47	1.082528
C23	H48	1.082485
C25	C26	1.387199
C25	C27	1.389189
C26	H49	1.082487
C26	C28	1.387976
C27	C29	1.387027
C27	H50	1.081808
C28	H51	1.082061
C28	C30	1.387982
C29	C30	1.388982
C29	H52	1.082260
C30	H53	1.081652

Solvation input


CPCM Dielectric	-0.02829202Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.09880561	Eh
Nuclear Repulsion	3615.52781511	Eh
Electronic Energy	-7543.62662072	Eh
One Electron Energy	-12628.07634701	Eh
Two Electron Energy	5084.44972629	Eh
Potential Energy	-7846.88023809	Eh
Kinetic Energy	3918.78143248	Eh
Virial Ratio	2.00237762
Dispersion correction	-0.034118453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.39257	63.58912	-0.80346
y	46.41955	-46.02004	0.39951
z	3.03211	-2.22039	0.81172
μ [Debye]			3.07551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09880561	Eh
Final Single Point Energy	-3928.13292406
CPCM Dielectric	-0.02829202	Eh
Nuclear Repulsion	3615.52781511	Eh
Dispersion correction	-0.034118453	Eh

Report data

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