Halfenprox_CONF82_water

Title:	Halfenprox_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418732
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_water
Br	2.824310	-2.591089	-1.702679
F	2.380145	-3.615972	0.726554
F	3.955193	-2.144776	0.689233
O	-3.594650	0.579967	1.486433
O	1.935948	-1.437986	0.668285
O	0.227932	3.053983	-0.933445
C	-3.734913	-1.396256	0.127869
C	-4.113410	0.080654	0.272093
C	-2.219622	-1.507407	0.238780
C	-4.208619	-1.866191	-1.250611
C	-4.465489	-2.218880	1.188743
C	-1.404934	-0.862850	-0.694156
C	-1.594596	-2.176635	1.286931
C	-3.825184	1.954240	1.677735
C	-0.024935	-0.861857	-0.578247
C	-0.212119	-2.195267	1.417964
C	0.557160	-1.529711	0.484796
C	-3.040828	2.839443	0.739948
C	-1.731476	2.516331	0.390921
C	-3.624209	3.993210	0.229512
C	-1.022975	3.354500	-0.458713
C	-2.901346	4.829786	-0.609072
C	-1.597298	4.517836	-0.955391
C	2.734312	-2.419078	0.247264
C	1.236209	2.563350	-0.151360
C	2.279213	1.952641	-0.841487
C	1.290568	2.696757	1.230020
C	3.376199	1.471441	-0.146936
C	2.395202	2.200250	1.912652
C	3.439583	1.588103	1.236107
H	-3.723713	0.648152	-0.582367
H	-5.207756	0.181917	0.251503
H	-3.760092	-1.294379	-2.063614
H	-3.964258	-2.917663	-1.405865
H	-5.291883	-1.761262	-1.335378
H	-5.542886	-2.106572	1.058166
H	-4.227507	-1.913377	2.207636
H	-4.235178	-3.281577	1.097645
H	-1.844821	-0.322184	-1.522627
H	-2.178035	-2.688209	2.039183
H	-4.893293	2.191217	1.590354
H	-3.535708	2.170507	2.709310
H	0.580723	-0.325432	-1.295878
H	0.245013	-2.696368	2.260792
H	-1.277545	1.608203	0.768342
H	-4.649424	4.234106	0.482675
H	-3.358662	5.726844	-1.005123
H	-1.031233	5.157888	-1.619985
H	2.227225	1.862400	-1.919394
H	0.496630	3.182941	1.781068
H	4.182552	0.998701	-0.692239
H	2.434439	2.302889	2.989232
H	4.294765	1.208564	1.778852

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	1.959583
F2	C24	1.337052
F3	C24	1.327075
O4	C14	1.406545
O4	C8	1.411753
O5	C17	1.393965
O5	C24	1.333111
O6	C25	1.367114
O6	C21	1.371295
C7	C9	1.523405
C7	C10	1.531484
C7	C8	1.531445
C7	C11	1.528367
C8	H32	1.099214
C8	H31	1.097278
C9	C13	1.391813
C9	C12	1.396259
C10	H33	1.090467
C10	H35	1.091630
C10	H34	1.090601
C11	H37	1.090005
C11	H36	1.091076
C11	H38	1.091177
C12	C15	1.384859
C12	H39	1.082675
C13	C16	1.388798
C13	H40	1.080737
C14	H41	1.097566
C14	C18	1.509385
C14	H42	1.093030
C15	C17	1.383808
C15	H43	1.081466
C16	C17	1.380419
C16	H44	1.081865
C18	C20	1.389984
C18	C19	1.393063
C19	H45	1.083142
C19	C21	1.387941
C20	H46	1.083138
C20	C22	1.387665
C21	C23	1.389204
C22	C23	1.384843
C22	H47	1.081992
C23	H48	1.082488
C25	C26	1.391797
C25	C27	1.388871
C26	C28	1.384678
C26	H49	1.082926
C27	C29	1.390224
C27	H50	1.081835
C28	C30	1.389401
C28	H51	1.082148
C29	H52	1.082173
C29	C30	1.386784
C30	H53	1.081646

Solvation input


CPCM Dielectric	-0.02700955Eh
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	-3928.09965202	Eh
Nuclear Repulsion	3607.84426265	Eh
Electronic Energy	-7535.94391467	Eh
One Electron Energy	-12613.57571810	Eh
Two Electron Energy	5077.63180343	Eh
Potential Energy	-7846.88644021	Eh
Kinetic Energy	3918.78678819	Eh
Virial Ratio	2.00237647
Dispersion correction	-0.033428634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.84351	71.66403	-2.17948
y	41.60255	-41.05255	0.55000
z	21.57487	-21.50395	0.07092
μ [Debye]			5.71631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09965202	Eh
Final Single Point Energy	-3928.13308065
CPCM Dielectric	-0.02700955	Eh
Nuclear Repulsion	3607.84426265	Eh
Dispersion correction	-0.033428634	Eh

Report data

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