Halfenprox_CONF357_water

Title:	Halfenprox_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411942
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_CONF357_water
Br	2.329870	-3.890566	-0.591200
F	2.894044	-1.718904	0.866473
F	3.998034	-1.812150	-0.972480
O	-3.662377	0.941192	0.166632
O	1.955459	-1.184918	-1.083223
O	0.587810	3.194500	1.702313
C	-3.710020	-1.391123	-0.433197
C	-4.226238	0.020912	-0.734920
C	-2.191851	-1.387023	-0.577731
C	-4.376710	-2.331724	-1.440411
C	-4.144689	-1.827924	0.968497
C	-1.579347	-1.655768	-1.801656
C	-1.362042	-1.044970	0.490612
C	-3.866703	2.289429	-0.176689
C	-0.201844	-1.606217	-1.952275
C	0.016848	-0.969508	0.358186
C	0.583724	-1.266721	-0.867798
C	-2.914176	3.150874	0.604169
C	-1.590612	2.753604	0.773575
C	-3.337176	4.364541	1.135896
C	-0.708606	3.577859	1.456009
C	-2.445107	5.178075	1.819939
C	-1.122483	4.793775	1.979875
C	2.796637	-1.997252	-0.439721
C	1.402129	2.762659	0.690204
C	2.504314	2.006515	1.075005
C	1.205277	3.090124	-0.645619
C	3.415392	1.585996	0.118946
C	2.119760	2.647117	-1.593017
C	3.226369	1.897999	-1.221347
H	-3.965787	0.289821	-1.768479
H	-5.323431	0.029004	-0.665608
H	-4.242722	-2.011527	-2.474158
H	-3.987702	-3.346586	-1.349043
H	-5.451045	-2.371716	-1.255645
H	-3.782751	-2.833154	1.190127
H	-5.234289	-1.849508	1.025227
H	-3.795573	-1.168807	1.761731
H	-2.171366	-1.917519	-2.667606
H	-1.780562	-0.819716	1.460927
H	-3.690915	2.440248	-1.250857
H	-4.901325	2.599073	0.018266
H	0.253060	-1.829849	-2.908464
H	0.616919	-0.665899	1.204747
H	-1.246376	1.806003	0.376828
H	-4.369142	4.671857	1.020753
H	-2.780761	6.119523	2.234111
H	-0.421837	5.422340	2.514331
H	2.650768	1.762344	2.119722
H	0.358823	3.687114	-0.958330
H	4.275509	1.005619	0.426264
H	1.961740	2.902044	-2.632843
H	3.934065	1.561739	-1.966965

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	1.955877
F2	C24	1.339070
F3	C24	1.327196
O4	C8	1.406290
O4	C14	1.406187
O5	C17	1.390955
O5	C24	1.334752
O6	C25	1.368929
O6	C21	1.374163
C7	C8	1.533415
C7	C9	1.525039
C7	C11	1.531169
C7	C10	1.530910
C8	H31	1.099268
C8	H32	1.099410
C9	C13	1.395328
C9	C12	1.394768
C10	H34	1.090697
C10	H33	1.090464
C10	H35	1.090841
C11	H36	1.091149
C11	H38	1.088824
C11	H37	1.091289
C12	H39	1.081143
C12	C15	1.386599
C13	C16	1.387288
C13	H40	1.080467
C14	C18	1.503042
C14	H41	1.098856
C14	H42	1.097419
C15	C17	1.381472
C15	H43	1.082241
C16	H44	1.081170
C16	C17	1.383011
C18	C20	1.390917
C18	C19	1.392244
C19	C21	1.386740
C19	H45	1.083446
C20	H46	1.082892
C20	C22	1.387638
C21	C23	1.387149
C22	H47	1.081909
C22	C23	1.386579
C23	H48	1.082424
C25	C26	1.390912
C25	C27	1.389391
C26	H49	1.082821
C26	C28	1.385983
C27	H50	1.081975
C27	C29	1.389279
C28	H51	1.082166
C28	C30	1.389050
C29	H52	1.082218
C29	C30	1.387047
C30	H53	1.081596

Solvation input


CPCM Dielectric	-0.02725808Eh
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	-3928.09928402	Eh
Nuclear Repulsion	3569.80243093	Eh
Electronic Energy	-7497.90171494	Eh
One Electron Energy	-12537.63884034	Eh
Two Electron Energy	5039.73712540	Eh
Potential Energy	-7846.88334448	Eh
Kinetic Energy	3918.78406046	Eh
Virial Ratio	2.00237707
Dispersion correction	-0.032225804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.67285	66.35213	-2.32072
y	54.38525	-54.08726	0.29798
z	2.35050	-3.51448	-1.16398
μ [Debye]			6.64249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09928402	Eh
Final Single Point Energy	-3928.13150982
CPCM Dielectric	-0.02725808	Eh
Nuclear Repulsion	3569.80243093	Eh
Dispersion correction	-0.032225804	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License