Halfenprox_CONF267_water

Title:	Halfenprox_CONF267_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411955
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_CONF267_water
Br	3.814818	-1.586694	-2.211658
F	1.835932	-3.290234	-1.587002
F	2.744456	-2.364653	0.115605
O	-3.895928	0.605547	0.835725
O	1.395651	-1.152415	-1.177983
O	0.499740	2.763726	-0.334246
C	-3.769933	-1.763881	1.162633
C	-4.579242	-0.599291	0.580656
C	-2.364009	-1.685205	0.581351
C	-4.450538	-3.070671	0.745385
C	-3.781222	-1.684752	2.689075
C	-1.245064	-1.416336	1.362877
C	-2.174952	-1.811435	-0.796522
C	-4.284881	1.693786	0.036571
C	0.017885	-1.265730	0.803591
C	-0.924756	-1.670089	-1.373932
C	0.160470	-1.389082	-0.563463
C	-3.154217	2.681445	-0.059489
C	-1.833601	2.246356	-0.106979
C	-3.427092	4.042887	-0.157696
C	-0.810988	3.174489	-0.237301
C	-2.395545	4.957424	-0.306215
C	-1.075822	4.530282	-0.335766
C	2.310674	-2.125917	-1.129008
C	1.100601	2.131084	0.719968
C	0.570504	2.100959	2.004171
C	2.325222	1.528873	0.449889
C	1.269772	1.447625	3.011202
C	3.010598	0.883492	1.466006
C	2.486763	0.834723	2.752450
H	-4.711260	-0.741386	-0.499852
H	-5.582822	-0.588341	1.027066
H	-3.909227	-3.930653	1.141527
H	-5.469436	-3.112093	1.134626
H	-4.508878	-3.183153	-0.337553
H	-3.213667	-2.502927	3.134242
H	-4.807305	-1.765798	3.049836
H	-3.373117	-0.750063	3.073070
H	-1.335791	-1.301233	2.433766
H	-3.016371	-2.011711	-1.447642
H	-4.544451	1.354309	-0.975518
H	-5.179306	2.186198	0.438540
H	0.859484	-1.022859	1.438296
H	-0.801941	-1.753974	-2.445889
H	-1.593538	1.191201	-0.048270
H	-4.452807	4.388409	-0.118263
H	-2.617095	6.013373	-0.384317
H	-0.263471	5.238035	-0.438717
H	-0.374289	2.575505	2.233343
H	2.732798	1.565483	-0.552424
H	0.851368	1.424074	4.008955
H	3.961007	0.414036	1.248240
H	3.021623	0.325670	3.542834

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	1.930114
F2	C24	1.338197
F3	C24	1.339486
O4	C8	1.408408
O4	C14	1.405061
O5	C17	1.399756
O5	C24	1.336926
O6	C25	1.368443
O6	C21	1.377001
C7	C8	1.532954
C7	C11	1.528533
C7	C10	1.531346
C7	C9	1.523385
C8	H32	1.098442
C8	H31	1.097778
C9	C13	1.396499
C9	C12	1.391083
C10	H34	1.091502
C10	H35	1.090326
C10	H33	1.090649
C11	H37	1.090671
C11	H38	1.089791
C11	H36	1.090735
C12	H39	1.080872
C12	C15	1.389433
C13	H40	1.082614
C13	C16	1.384331
C14	C18	1.504360
C14	H42	1.097290
C14	H41	1.098611
C15	C17	1.379994
C15	H43	1.081723
C16	C17	1.383308
C16	H44	1.082225
C18	C20	1.391988
C18	C19	1.391253
C19	H45	1.083711
C19	C21	1.387138
C20	H46	1.083066
C20	C22	1.386551
C21	C23	1.384921
C22	H47	1.081764
C22	C23	1.387441
C23	H48	1.082325
C25	C26	1.389636
C25	C27	1.391150
C26	H49	1.081826
C26	C28	1.389220
C27	H50	1.082631
C27	C29	1.385190
C28	C30	1.386964
C28	H51	1.082186
C29	C30	1.389863
C29	H52	1.082168
C30	H53	1.081627

Solvation input


CPCM Dielectric	-0.02697217Eh
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	-3928.09882044	Eh
Nuclear Repulsion	3603.26862719	Eh
Electronic Energy	-7531.36744763	Eh
One Electron Energy	-12604.73941534	Eh
Two Electron Energy	5073.37196771	Eh
Potential Energy	-7846.91112285	Eh
Kinetic Energy	3918.81230241	Eh
Virial Ratio	2.00236973
Dispersion correction	-0.034023982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.73976	82.32434	-2.41542
y	24.41214	-24.46172	-0.04958
z	42.03457	-41.69984	0.33474
μ [Debye]			6.19947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09882044	Eh
Final Single Point Energy	-3928.13284443
CPCM Dielectric	-0.02697217	Eh
Nuclear Repulsion	3603.26862719	Eh
Dispersion correction	-0.034023982	Eh

Report data

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