Halfenprox_CONF83_octanol

Title:	Halfenprox_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460372
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_CONF83_octanol
Br	1.729444	-3.872587	0.925420
F	3.308693	-1.902129	1.859579
F	3.030811	-1.860475	-0.267137
O	-3.576623	1.641114	-1.206456
O	1.461855	-1.115162	1.122872
O	1.266325	2.027906	0.785426
C	-3.702387	-0.774591	-1.268821
C	-4.298693	0.529548	-0.724929
C	-2.303059	-0.942390	-0.686097
C	-3.707773	-0.742937	-2.797282
C	-4.610864	-1.923252	-0.814744
C	-2.141361	-1.123906	0.689898
C	-1.148268	-0.867389	-1.458700
C	-3.476771	2.720786	-0.303991
C	-0.888977	-1.217283	1.269607
C	0.121577	-0.950400	-0.896104
C	0.236378	-1.123117	0.469299
C	-2.375219	2.515235	0.704744
C	-1.061786	2.393578	0.254970
C	-2.646534	2.412014	2.063437
C	-0.035133	2.195809	1.165002
C	-1.611502	2.199894	2.966425
C	-0.303506	2.095797	2.525627
C	2.397975	-2.036714	0.901701
C	1.772898	2.702910	-0.290160
C	2.602897	1.997534	-1.150349
C	1.534331	4.057940	-0.488457
C	3.195995	2.655154	-2.219086
C	2.127362	4.699798	-1.565681
C	2.956966	4.004794	-2.436007
H	-5.349215	0.605739	-1.039179
H	-4.299436	0.498131	0.371366
H	-3.330042	-1.677467	-3.216233
H	-4.730206	-0.615006	-3.158181
H	-3.114792	0.071237	-3.213043
H	-4.214540	-2.885857	-1.140838
H	-5.608026	-1.813039	-1.245828
H	-4.730389	-1.964071	0.268761
H	-3.005090	-1.181310	1.340067
H	-1.211768	-0.725377	-2.528577
H	-3.264995	3.607449	-0.906990
H	-4.428467	2.905521	0.208932
H	-0.787651	-1.346442	2.339465
H	0.990453	-0.852912	-1.532570
H	-0.850291	2.456048	-0.806252
H	-3.666175	2.499379	2.418540
H	-1.824555	2.117908	4.024530
H	0.507169	1.933021	3.224864
H	2.793080	0.946022	-0.975486
H	0.898933	4.612911	0.190470
H	3.844270	2.103419	-2.887663
H	1.942495	5.755379	-1.718769
H	3.417284	4.513380	-3.272830

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	1.953951
F2	C24	1.328552
F3	C24	1.340792
O4	C14	1.410711
O4	C8	1.410260
O5	C24	1.332102
O5	C17	1.388890
O6	C25	1.367162
O6	C21	1.366039
C7	C10	1.528798
C7	C11	1.533277
C7	C9	1.525071
C7	C8	1.533681
C8	H32	1.096745
C8	H31	1.099161
C9	C12	1.397303
C9	C13	1.391432
C10	H35	1.089662
C10	H33	1.091580
C10	H34	1.091780
C11	H37	1.091931
C11	H38	1.090842
C11	H36	1.090880
C12	H39	1.082609
C12	C15	1.383202
C13	H40	1.081127
C13	C16	1.391370
C14	H41	1.092990
C14	H42	1.096787
C14	C18	1.507718
C15	H43	1.082379
C15	C17	1.384118
C16	H44	1.081452
C16	C17	1.381063
C18	C19	1.393630
C18	C20	1.389357
C19	H45	1.083893
C19	C21	1.386105
C20	H46	1.083235
C20	C22	1.389847
C21	C23	1.390441
C22	H47	1.082451
C22	C23	1.384194
C23	H48	1.082877
C25	C27	1.390087
C25	C26	1.387940
C26	H49	1.082785
C26	C28	1.387958
C27	H50	1.082897
C27	C29	1.387112
C28	H51	1.082436
C28	C30	1.387702
C29	H52	1.082526
C29	C30	1.388791
C30	H53	1.082047

Solvation input


CPCM Dielectric	-0.02443623Eh
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	-3928.11441895	Eh
Nuclear Repulsion	3640.17262637	Eh
Electronic Energy	-7568.28704532	Eh
One Electron Energy	-12678.39963574	Eh
Two Electron Energy	5110.11259042	Eh
Potential Energy	-7846.89263401	Eh
Kinetic Energy	3918.77821505	Eh
Virial Ratio	2.00238243
Dispersion correction	-0.034666234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.40681	57.41185	-1.99496
y	59.98154	-59.33844	0.64310
z	-23.65632	23.47844	-0.17789
μ [Debye]			5.34690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11441895	Eh
Final Single Point Energy	-3928.14908519
CPCM Dielectric	-0.02443623	Eh
Nuclear Repulsion	3640.17262637	Eh
Dispersion correction	-0.034666234	Eh

Report data

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