Halfenprox_CONF494_octanol

Title:	Halfenprox_CONF494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460346
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_CONF494_octanol
Br	2.332483	-2.819675	2.476353
F	3.406126	-4.893064	1.142128
F	1.368375	-5.213527	1.731654
O	-3.706270	1.333827	-0.444014
O	1.884787	-3.943140	-0.020321
O	-0.287918	4.992369	-1.079341
C	-2.381754	-0.426380	-1.423733
C	-2.653979	0.432138	-0.179866
C	-1.241809	-1.368685	-1.054261
C	-2.017061	0.477497	-2.601762
C	-3.622689	-1.246203	-1.802506
C	0.005538	-1.321681	-1.671780
C	-1.421912	-2.323882	-0.052421
C	-3.986627	2.217268	0.607432
C	1.033094	-2.175204	-1.297585
C	-0.415072	-3.196338	0.328160
C	0.818072	-3.103582	-0.297162
C	-2.980380	3.332944	0.764101
C	-2.096767	3.649273	-0.257658
C	-2.957859	4.081230	1.939461
C	-1.178162	4.677145	-0.085582
C	-2.066429	5.132801	2.081518
C	-1.157769	5.432669	1.074639
C	2.215208	-4.311299	1.217111
C	0.426301	3.978029	-1.657687
C	0.639822	4.043243	-3.027560
C	0.963883	2.937916	-0.906888
C	1.398678	3.060255	-3.647922
C	1.714215	1.959188	-1.541483
C	1.933568	2.012052	-2.912037
H	-2.920758	-0.206021	0.673923
H	-1.732596	0.963834	0.094713
H	-1.163588	1.123005	-2.382799
H	-1.775311	-0.108225	-3.490551
H	-2.856150	1.120539	-2.864595
H	-4.437323	-0.600150	-2.131549
H	-3.995586	-1.844622	-0.970099
H	-3.395033	-1.927063	-2.624319
H	0.204393	-0.609637	-2.460096
H	-2.375457	-2.411943	0.452449
H	-4.969106	2.648613	0.394460
H	-4.083206	1.680885	1.561636
H	1.996953	-2.116584	-1.787325
H	-0.622785	-3.931173	1.092635
H	-2.111035	3.093730	-1.187204
H	-3.641408	3.841176	2.745504
H	-2.059701	5.714169	2.994509
H	-0.440920	6.235467	1.191803
H	0.216572	4.858201	-3.601567
H	0.807741	2.889560	0.163640
H	1.563757	3.113565	-4.716427
H	2.133424	1.151855	-0.954558
H	2.520276	1.244990	-3.400231

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	1.955604
F2	C24	1.327539
F3	C24	1.340110
O4	C14	1.401644
O4	C8	1.410721
O5	C24	1.332650
O5	C17	1.385417
O6	C25	1.368751
O6	C21	1.370933
C7	C9	1.524442
C7	C10	1.528969
C7	C11	1.534763
C7	C8	1.535697
C8	H31	1.098806
C8	H32	1.098654
C9	C13	1.395895
C9	C12	1.392628
C10	H33	1.092264
C10	H35	1.089337
C10	H34	1.091540
C11	H36	1.090542
C11	H38	1.091226
C11	H37	1.090898
C12	C15	1.387226
C12	H39	1.080737
C13	H40	1.082542
C13	C16	1.385550
C14	C18	1.510566
C14	H41	1.093929
C14	H42	1.098881
C15	H43	1.082731
C15	C17	1.381653
C16	H44	1.080532
C16	C17	1.385740
C18	C20	1.393524
C18	C19	1.387381
C19	H45	1.082999
C19	C21	1.389232
C20	C22	1.385868
C20	H46	1.083776
C21	C23	1.384682
C22	H47	1.082399
C22	C23	1.389025
C23	H48	1.082629
C25	C26	1.387947
C25	C27	1.390873
C26	C28	1.388156
C26	H49	1.082950
C27	C29	1.386945
C27	H50	1.082935
C28	H51	1.082495
C28	C30	1.387935
C29	C30	1.389003
C29	H52	1.082591
C30	H53	1.082102

Solvation input


CPCM Dielectric	-0.02142717Eh
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	-3928.11452902	Eh
Nuclear Repulsion	3444.56066706	Eh
Electronic Energy	-7372.67519608	Eh
One Electron Energy	-12285.18902326	Eh
Two Electron Energy	4912.51382718	Eh
Potential Energy	-7846.88917622	Eh
Kinetic Energy	3918.77464720	Eh
Virial Ratio	2.00238337
Dispersion correction	-0.031168573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.79069	55.89787	-0.89282
y	60.28204	-60.09711	0.18493
z	-45.77854	45.92991	0.15136
μ [Debye]			2.34926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11452902	Eh
Final Single Point Energy	-3928.14569759
CPCM Dielectric	-0.02142717	Eh
Nuclear Repulsion	3444.56066706	Eh
Dispersion correction	-0.031168573	Eh

Report data

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