Halfenprox_CONF266_octanol

Title:	Halfenprox_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418883
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_CONF266_octanol
Br	3.830504	-1.617059	-2.225328
F	1.832710	-3.313968	-1.640482
F	2.747200	-2.434991	0.084261
O	-3.887011	0.584049	0.798514
O	1.414179	-1.181688	-1.185247
O	0.473937	2.822318	-0.296465
C	-3.781434	-1.785030	1.092411
C	-4.574824	-0.607712	0.514038
C	-2.367453	-1.709251	0.527891
C	-4.467817	-3.082733	0.655841
C	-3.810814	-1.719417	2.619584
C	-1.256611	-1.441368	1.321609
C	-2.161399	-1.834594	-0.847651
C	-4.293896	1.703302	0.058882
C	0.012956	-1.291835	0.776768
C	-0.904459	-1.694366	-1.410557
C	0.172969	-1.415732	-0.588607
C	-3.172819	2.704882	0.001537
C	-1.849680	2.281558	-0.073398
C	-3.455083	4.067378	-0.035203
C	-0.833417	3.220600	-0.173553
C	-2.430563	4.994315	-0.153983
C	-1.108681	4.577923	-0.214498
C	2.317965	-2.164953	-1.156031
C	1.093709	2.169424	0.727817
C	0.589321	2.107028	2.021693
C	2.314471	1.576684	0.420811
C	1.311695	1.434742	2.999602
C	3.022849	0.911970	1.407979
C	2.525814	0.833260	2.703456
H	-4.691552	-0.733448	-0.571445
H	-5.586896	-0.597328	0.943815
H	-5.491112	-3.121472	1.035293
H	-4.519142	-3.185717	-0.428671
H	-3.938151	-3.952723	1.046927
H	-3.254966	-2.545767	3.066117
H	-4.842095	-1.796695	2.968696
H	-3.402998	-0.789813	3.017331
H	-1.358739	-1.325394	2.391577
H	-2.994578	-2.033048	-1.510039
H	-4.560141	1.413052	-0.967760
H	-5.190157	2.167008	0.492072
H	0.848132	-1.049495	1.420721
H	-0.770608	-1.777119	-2.481642
H	-1.602514	1.226400	-0.061000
H	-4.482309	4.405899	0.027851
H	-2.659696	6.051554	-0.185535
H	-0.301718	5.295144	-0.296667
H	-0.352680	2.572055	2.281203
H	2.701391	1.638376	-0.588498
H	0.913780	1.387628	4.005282
H	3.970919	0.451885	1.160218
H	3.079355	0.309894	3.471824

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	1.931672
F2	C24	1.338059
F3	C24	1.339958
O4	C8	1.405101
O4	C14	1.401905
O5	C17	1.396910
O5	C24	1.335849
O6	C25	1.363650
O6	C21	1.372192
C7	C8	1.532991
C7	C11	1.528864
C7	C10	1.531584
C7	C9	1.524391
C8	H32	1.099593
C8	H31	1.098958
C9	C13	1.396526
C9	C12	1.391301
C10	H33	1.092070
C10	H34	1.090599
C10	H35	1.091044
C11	H37	1.091509
C11	H38	1.090266
C11	H36	1.091427
C12	H39	1.081070
C12	C15	1.389609
C13	H40	1.082741
C13	C16	1.384350
C14	C18	1.504415
C14	H42	1.098162
C14	H41	1.099602
C15	C17	1.380291
C15	H43	1.082092
C16	C17	1.383506
C16	H44	1.082584
C18	C20	1.391912
C18	C19	1.391228
C19	H45	1.083791
C19	C21	1.387307
C20	C22	1.386709
C20	H46	1.083405
C21	C23	1.385559
C22	H47	1.082244
C22	C23	1.387233
C23	H48	1.082750
C25	C26	1.390114
C25	C27	1.391349
C26	H49	1.082110
C26	C28	1.389280
C27	H50	1.082690
C27	C29	1.384971
C28	C30	1.386928
C28	H51	1.082566
C29	C30	1.389784
C29	H52	1.082544
C30	H53	1.081993

Solvation input


CPCM Dielectric	-0.02249819Eh
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	-3928.11398830	Eh
Nuclear Repulsion	3592.52198652	Eh
Electronic Energy	-7520.63597482	Eh
One Electron Energy	-12582.96104176	Eh
Two Electron Energy	5062.32506694	Eh
Potential Energy	-7846.92143771	Eh
Kinetic Energy	3918.80744942	Eh
Virial Ratio	2.00237484
Dispersion correction	-0.033654614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.03440	82.72094	-2.31346
y	24.85286	-24.86179	-0.00893
z	41.94580	-41.61630	0.32949
μ [Debye]			5.93973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.1139883	Eh
Final Single Point Energy	-3928.14764291
CPCM Dielectric	-0.02249819	Eh
Nuclear Repulsion	3592.52198652	Eh
Dispersion correction	-0.033654614	Eh

Report data

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