Halfenprox_CONF332_octanol

Title:	Halfenprox_CONF332_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418865
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_CONF332_octanol
Br	0.681262	-5.042484	1.074212
F	0.762109	-3.287468	3.105512
F	2.674775	-3.628426	2.195090
O	-3.214599	1.651902	-0.018533
O	1.314462	-2.341939	1.170115
O	2.205943	3.105341	-1.200689
C	-3.251390	-0.237902	-1.514773
C	-3.123437	1.283102	-1.376123
C	-2.070137	-0.871528	-0.791077
C	-3.220677	-0.578001	-3.008814
C	-4.597980	-0.698892	-0.956074
C	-0.779091	-0.752796	-1.311264
C	-2.204689	-1.522237	0.429557
C	-2.468275	2.795187	0.336478
C	0.319735	-1.275781	-0.655018
C	-1.113587	-2.040964	1.117311
C	0.145200	-1.916631	0.559957
C	-0.999554	2.488417	0.480342
C	-0.079102	2.989493	-0.430831
C	-0.562160	1.654391	1.508086
C	1.270371	2.676104	-0.300242
C	0.781109	1.338513	1.622090
C	1.707609	1.850850	0.722957
C	1.388934	-3.431589	1.930428
C	2.149071	4.373914	-1.706554
C	2.489911	4.534887	-3.042606
C	1.825777	5.474153	-0.920880
C	2.506525	5.807363	-3.595294
C	1.835673	6.739238	-1.490520
C	2.173435	6.913795	-2.826048
H	-2.171042	1.603206	-1.816699
H	-3.920055	1.774212	-1.952999
H	-4.082869	-0.140269	-3.515435
H	-2.328515	-0.203287	-3.511583
H	-3.260155	-1.657167	-3.163357
H	-4.712087	-1.781075	-1.040981
H	-5.408674	-0.240381	-1.525369
H	-4.748416	-0.430438	0.089153
H	-0.609849	-0.240215	-2.249395
H	-3.177285	-1.634778	0.887522
H	-2.617307	3.610558	-0.382052
H	-2.870070	3.136260	1.293406
H	1.310717	-1.175511	-1.078867
H	-1.283400	-2.507383	2.076954
H	-0.420473	3.625720	-1.239395
H	-1.272599	1.254560	2.221499
H	1.119243	0.691723	2.421534
H	2.759220	1.608643	0.812922
H	2.745637	3.669351	-3.641212
H	1.570705	5.353682	0.124627
H	2.776948	5.930033	-4.636227
H	1.580640	7.595218	-0.879023
H	2.181530	7.904201	-3.261657

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	1.956755
F2	C24	1.339591
F3	C24	1.327470
O4	C14	1.410721
O4	C8	1.409743
O5	C24	1.330774
O5	C17	1.385768
O6	C25	1.366898
O6	C21	1.367605
C7	C8	1.532661
C7	C11	1.529039
C7	C10	1.532569
C7	C9	1.523344
C8	H32	1.099352
C8	H31	1.097101
C9	C13	1.389775
C9	C12	1.396958
C10	H35	1.090890
C10	H33	1.091627
C10	H34	1.090477
C11	H38	1.089586
C11	H37	1.091583
C11	H36	1.091490
C12	H39	1.082346
C12	C15	1.382603
C13	H40	1.080898
C13	C16	1.390175
C14	H42	1.092466
C14	C18	1.507298
C14	H41	1.096962
C15	H43	1.082473
C15	C17	1.384672
C16	H44	1.080416
C16	C17	1.382262
C18	C20	1.393977
C18	C19	1.388721
C19	H45	1.084018
C19	C21	1.391526
C20	H46	1.083304
C20	C22	1.384611
C21	C23	1.385337
C22	H47	1.082489
C22	C23	1.389004
C23	H48	1.082887
C25	C27	1.390082
C25	C26	1.388207
C26	C28	1.387420
C26	H49	1.082995
C27	C29	1.387454
C27	H50	1.082894
C28	H51	1.082459
C28	C30	1.388121
C29	H52	1.082438
C29	C30	1.388592
C30	H53	1.082000

Solvation input


CPCM Dielectric	-0.02320945Eh
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	-3928.11386544	Eh
Nuclear Repulsion	3466.20316719	Eh
Electronic Energy	-7394.31703263	Eh
One Electron Energy	-12329.63112914	Eh
Two Electron Energy	4935.31409651	Eh
Potential Energy	-7846.91429923	Eh
Kinetic Energy	3918.80043379	Eh
Virial Ratio	2.00237660
Dispersion correction	-0.031513665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.27693	34.20941	-1.06752
y	88.80935	-87.40214	1.40721
z	-36.90509	35.86569	-1.03940
μ [Debye]			5.20925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11386544	Eh
Final Single Point Energy	-3928.1453791
CPCM Dielectric	-0.02320945	Eh
Nuclear Repulsion	3466.20316719	Eh
Dispersion correction	-0.031513665	Eh

Report data

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