Halfenprox_CONF555_octanol

Title:	Halfenprox_CONF555_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460356
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_CONF555_octanol
Br	2.708450	-2.599885	1.556296
F	2.981605	-2.369588	-1.098057
F	3.503703	-4.314773	-0.359840
O	-4.116091	1.248057	0.930597
O	1.420469	-3.858557	-0.555663
O	0.217723	4.624818	-0.570101
C	-3.428171	-0.951738	0.210241
C	-2.991291	0.429432	0.716401
C	-2.141529	-1.745143	0.009279
C	-4.175621	-0.827704	-1.123960
C	-4.359900	-1.606330	1.229861
C	-1.814782	-2.857438	0.780769
C	-1.227167	-1.351370	-0.971249
C	-3.787666	2.543154	1.385708
C	-0.622616	-3.544339	0.595865
C	-0.034716	-2.026336	-1.177042
C	0.260443	-3.114344	-0.373415
C	-3.108761	3.360759	0.318199
C	-1.750948	3.636995	0.402988
C	-3.826855	3.784608	-0.798133
C	-1.114331	4.318372	-0.628054
C	-3.188352	4.483974	-1.809361
C	-1.826075	4.746408	-1.737082
C	2.611938	-3.339063	-0.251916
C	1.108571	3.679448	-0.139730
C	2.158983	4.112379	0.657377
C	1.011205	2.345632	-0.519781
C	3.117968	3.201080	1.077093
C	1.971062	1.444500	-0.083457
C	3.025769	1.863755	0.716593
H	-2.420371	0.313198	1.649983
H	-2.311912	0.886655	-0.014157
H	-4.404791	-1.813856	-1.530039
H	-5.121061	-0.300647	-0.995932
H	-3.601338	-0.285893	-1.876079
H	-4.631057	-2.619436	0.930313
H	-5.287339	-1.042045	1.316209
H	-3.918260	-1.657351	2.226266
H	-2.486892	-3.212174	1.549416
H	-1.441037	-0.502355	-1.608222
H	-4.729373	3.011264	1.680231
H	-3.153747	2.493258	2.280534
H	-0.389661	-4.408460	1.205129
H	0.632023	-1.707818	-1.967043
H	-1.191577	3.308315	1.271907
H	-4.886945	3.572950	-0.872787
H	-3.748567	4.820288	-2.672527
H	-1.322001	5.279949	-2.533227
H	2.225441	5.154960	0.943427
H	0.201554	2.006696	-1.154446
H	3.936884	3.541641	1.697864
H	1.894694	0.407081	-0.383024
H	3.771364	1.154669	1.052200

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	1.955845
F2	C24	1.338839
F3	C24	1.326236
O4	C8	1.407552
O4	C14	1.411476
O5	C17	1.390226
O5	C24	1.334816
O6	C25	1.368413
O6	C21	1.368077
C7	C8	1.534501
C7	C9	1.524902
C7	C10	1.534327
C7	C11	1.528475
C8	H32	1.097417
C8	H31	1.100471
C9	C12	1.392537
C9	C13	1.397337
C10	H35	1.090433
C10	H34	1.089971
C10	H33	1.090832
C11	H38	1.091088
C11	H37	1.089044
C11	H36	1.090706
C12	H39	1.080920
C12	C15	1.388266
C13	H40	1.082729
C13	C16	1.385593
C14	C18	1.506309
C14	H42	1.097751
C14	H41	1.092100
C15	C17	1.379925
C15	H43	1.082671
C16	C17	1.384448
C16	H44	1.081710
C18	C19	1.388219
C18	C20	1.393379
C19	C21	1.390181
C19	H45	1.084411
C20	C22	1.385417
C20	H46	1.083588
C21	C23	1.385546
C22	C23	1.389206
C22	H47	1.082591
C23	H48	1.082868
C25	C26	1.387867
C25	C27	1.390318
C26	H49	1.083151
C26	C28	1.387905
C27	C29	1.386991
C27	H50	1.083149
C28	C30	1.388128
C28	H51	1.082572
C29	C30	1.388619
C29	H52	1.082502
C30	H53	1.082288

Solvation input


CPCM Dielectric	-0.02228358Eh
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	-3928.11494628	Eh
Nuclear Repulsion	3486.47909904	Eh
Electronic Energy	-7414.59404532	Eh
One Electron Energy	-12368.96054395	Eh
Two Electron Energy	4954.36649863	Eh
Potential Energy	-7846.90391681	Eh
Kinetic Energy	3918.78897053	Eh
Virial Ratio	2.00237981
Dispersion correction	-0.030312273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.24079	69.25398	-0.98681
y	47.90429	-47.70490	0.19939
z	-12.74587	13.05453	0.30866
μ [Debye]			2.67652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11494628	Eh
Final Single Point Energy	-3928.14525856
CPCM Dielectric	-0.02228358	Eh
Nuclear Repulsion	3486.47909904	Eh
Dispersion correction	-0.030312273	Eh

Report data

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