Halfenprox_CONF286_octanol

Title:	Halfenprox_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460301
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_CONF286_octanol
Br	2.528030	-3.775428	0.025949
F	2.877622	-1.407031	1.245569
F	4.023287	-1.619294	-0.555801
O	-3.752971	0.869898	0.031970
O	1.946280	-1.173902	-0.761236
O	0.518533	3.108808	1.474672
C	-3.744405	-1.445126	-0.557721
C	-4.272454	-0.048327	-0.894017
C	-2.220854	-1.396554	-0.558527
C	-4.245625	-2.412487	-1.635730
C	-4.316670	-1.894519	0.787139
C	-1.461651	-1.597047	0.588153
C	-1.529585	-1.107749	-1.737539
C	-3.981652	2.215861	-0.290230
C	-0.072158	-1.531700	0.579669
C	-0.148884	-1.051109	-1.775171
C	0.574550	-1.273682	-0.614222
C	-3.004894	3.079687	0.456792
C	-1.684974	2.663593	0.609672
C	-3.399310	4.313184	0.963811
C	-0.773610	3.495318	1.242796
C	-2.479811	5.131586	1.604492
C	-1.159798	4.731990	1.741267
C	2.827758	-1.837061	-0.021648
C	1.344318	2.680613	0.478274
C	1.074791	2.817382	-0.878056
C	2.547456	2.122321	0.901148
C	2.017945	2.385106	-1.803084
C	3.483502	1.713973	-0.033878
C	3.223731	1.837733	-1.393123
H	-3.978238	0.230364	-1.915571
H	-5.371602	-0.056982	-0.871996
H	-5.337218	-2.438074	-1.650288
H	-3.914059	-2.135233	-2.637090
H	-3.894627	-3.426830	-1.440206
H	-3.977197	-2.897243	1.052175
H	-5.406280	-1.926806	0.728477
H	-4.057427	-1.226584	1.608931
H	-1.940256	-1.807060	1.534540
H	-2.069142	-0.925471	-2.658556
H	-3.847599	2.379564	-1.368920
H	-5.010954	2.516718	-0.055051
H	0.457226	-1.675866	1.510541
H	0.367981	-0.839165	-2.702656
H	-1.370306	1.696437	0.235289
H	-4.429562	4.633109	0.864288
H	-2.792527	6.088052	2.003418
H	-0.436288	5.363493	2.241642
H	0.151755	3.260037	-1.227862
H	2.748716	2.026119	1.961322
H	1.800851	2.489975	-2.858546
H	4.421770	1.294657	0.305845
H	3.952023	1.508702	-2.122346

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	1.961981
F2	C24	1.339123
F3	C24	1.327415
O4	C14	1.402756
O4	C8	1.403728
O5	C24	1.328071
O5	C17	1.383189
O6	C21	1.368499
O6	C25	1.363114
C7	C9	1.524325
C7	C11	1.529081
C7	C10	1.532681
C7	C8	1.530679
C8	H32	1.099403
C8	H31	1.099002
C9	C12	1.389770
C9	C13	1.396900
C10	H35	1.091018
C10	H34	1.090655
C10	H33	1.091990
C11	H36	1.091303
C11	H38	1.090269
C11	H37	1.091666
C12	C15	1.391055
C12	H39	1.081118
C13	H40	1.082875
C13	C16	1.382375
C14	C18	1.502762
C14	H42	1.097856
C14	H41	1.099246
C15	H43	1.080534
C15	C17	1.382093
C16	H44	1.082727
C16	C17	1.385893
C18	C20	1.390736
C18	C19	1.392370
C19	C21	1.386794
C19	H45	1.083775
C20	H46	1.083363
C20	C22	1.387708
C21	C23	1.388154
C22	H47	1.082479
C22	C23	1.385936
C23	H48	1.082884
C25	C27	1.392140
C25	C26	1.389598
C26	H49	1.081806
C26	C28	1.389992
C27	C29	1.384631
C27	H50	1.083388
C28	H51	1.082648
C28	C30	1.386220
C29	C30	1.389368
C29	H52	1.082398
C30	H53	1.081867

Solvation input


CPCM Dielectric	-0.02410918Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11430015	Eh
Nuclear Repulsion	3581.60767386	Eh
Electronic Energy	-7509.72197401	Eh
One Electron Energy	-12561.10543495	Eh
Two Electron Energy	5051.38346094	Eh
Potential Energy	-7846.90628080	Eh
Kinetic Energy	3918.79198065	Eh
Virial Ratio	2.00237888
Dispersion correction	-0.032178594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.34721	69.17833	-2.16889
y	51.52441	-51.29951	0.22489
z	-7.70947	6.54998	-1.15949
μ [Debye]			6.27730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11430015	Eh
Final Single Point Energy	-3928.14647875
CPCM Dielectric	-0.02410918	Eh
Nuclear Repulsion	3581.60767386	Eh
Dispersion correction	-0.032178594	Eh

Report data

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