Halfenprox_CONF519_octanol

Title:	Halfenprox_CONF519_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460354
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_CONF519_octanol
Br	2.541071	-4.179086	2.269943
F	0.494013	-2.502107	2.693538
F	2.079503	-1.642159	1.537387
O	-3.703734	1.462129	-0.147231
O	0.751614	-3.148497	0.580729
O	1.695607	3.362847	-0.199785
C	-3.383998	-0.122046	-1.937748
C	-3.354730	1.346480	-1.507300
C	-2.294664	-0.887544	-1.191806
C	-3.105767	-0.164106	-3.445984
C	-4.777763	-0.702944	-1.698121
C	-0.948600	-0.613248	-1.446012
C	-2.578865	-1.883809	-0.261723
C	-3.124995	2.569054	0.510126
C	0.073108	-1.323654	-0.836870
C	-1.569991	-2.606028	0.363484
C	-0.253554	-2.330031	0.054855
C	-1.674155	2.313317	0.821912
C	-0.670900	3.003060	0.154109
C	-1.333980	1.326306	1.744576
C	0.664007	2.694190	0.396960
C	-0.002761	1.044977	1.998865
C	1.004625	1.716352	1.318542
C	1.359407	-2.759881	1.705777
C	1.595638	3.819772	-1.483802
C	2.186785	5.045160	-1.759998
C	0.995774	3.081373	-2.497247
C	2.176981	5.532865	-3.058629
C	0.980529	3.588522	-3.788485
C	1.568356	4.812849	-4.077211
H	-2.356432	1.757319	-1.702658
H	-4.058257	1.921100	-2.126614
H	-2.169651	0.327680	-3.714087
H	-3.054089	-1.192959	-3.805150
H	-3.904157	0.338802	-3.995154
H	-4.841108	-1.737688	-2.040196
H	-5.516429	-0.129707	-2.261456
H	-5.080859	-0.679679	-0.651553
H	-0.673843	0.161052	-2.150845
H	-3.601531	-2.132820	-0.015375
H	-3.236078	3.488764	-0.077657
H	-3.691236	2.708175	1.433733
H	1.105024	-1.112386	-1.085250
H	-1.818665	-3.397842	1.058359
H	-0.938942	3.779144	-0.553433
H	-2.110494	0.783219	2.269519
H	0.258785	0.291501	2.728917
H	2.046822	1.492681	1.508838
H	2.656661	5.608088	-0.963077
H	0.547554	2.117620	-2.290775
H	2.643548	6.486395	-3.270314
H	0.508588	3.013391	-4.574828
H	1.556160	5.199259	-5.087753

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	1.930999
F2	C24	1.338292
F3	C24	1.340222
O4	C8	1.408888
O4	C14	1.411503
O5	C17	1.398854
O5	C24	1.336476
O6	C21	1.366530
O6	C25	1.366555
C7	C10	1.534261
C7	C11	1.528870
C7	C9	1.526128
C7	C8	1.530592
C8	H31	1.097065
C8	H32	1.099404
C9	C12	1.397049
C9	C13	1.392253
C10	H33	1.090892
C10	H34	1.090967
C10	H35	1.091756
C11	H37	1.091593
C11	H36	1.091661
C11	H38	1.089822
C12	H39	1.082507
C12	C15	1.385503
C13	H40	1.080990
C13	C16	1.389356
C14	H41	1.097130
C14	H42	1.092261
C14	C18	1.505838
C15	C17	1.383718
C15	H43	1.082210
C16	H44	1.082432
C16	C17	1.380012
C18	C20	1.393276
C18	C19	1.388606
C19	C21	1.391529
C19	H45	1.083867
C20	H46	1.083274
C20	C22	1.384180
C21	C23	1.386182
C22	H47	1.081253
C22	C23	1.388672
C23	H48	1.082782
C25	C27	1.390015
C25	C26	1.388278
C26	H49	1.082938
C26	C28	1.387226
C27	C29	1.387346
C27	H50	1.082752
C28	C30	1.387933
C28	H51	1.082458
C29	C30	1.388481
C29	H52	1.082515
C30	H53	1.081969

Solvation input


CPCM Dielectric	-0.02488949Eh
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	-3928.11296374	Eh
Nuclear Repulsion	3516.45019119	Eh
Electronic Energy	-7444.56315493	Eh
One Electron Energy	-12429.82602945	Eh
Two Electron Energy	4985.26287451	Eh
Potential Energy	-7846.91661418	Eh
Kinetic Energy	3918.80365044	Eh
Virial Ratio	2.00237555
Dispersion correction	-0.033010599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.47251	58.43327	-1.03924
y	70.27127	-69.43480	0.83646
z	-54.30183	52.88248	-1.41935
μ [Debye]			4.95113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11296374	Eh
Final Single Point Energy	-3928.14597434
CPCM Dielectric	-0.02488949	Eh
Nuclear Repulsion	3516.45019119	Eh
Dispersion correction	-0.033010599	Eh

Report data

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