Halfenprox_CONF113_octanol

Title:	Halfenprox_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412102
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_CONF113_octanol
Br	2.312381	-0.950803	1.683905
F	3.540394	-3.220684	0.934869
F	1.611378	-3.529716	1.831489
O	-3.921687	0.191065	0.467069
O	1.817236	-2.854675	-0.278091
O	0.969031	3.438527	0.397122
C	-3.441775	-1.094391	-1.603822
C	-3.735696	0.258354	-0.929384
C	-2.051865	-1.592315	-1.229218
C	-3.499867	-0.859541	-3.119443
C	-4.538685	-2.090594	-1.234187
C	-1.841860	-2.776052	-0.528311
C	-0.925068	-0.849257	-1.591704
C	-2.780614	0.385405	1.275125
C	-0.566056	-3.206992	-0.187297
C	0.354212	-1.256214	-1.257043
C	0.519480	-2.433202	-0.547759
C	-2.207329	1.774589	1.164106
C	-0.879563	1.952326	0.802169
C	-3.000348	2.890831	1.426842
C	-0.347740	3.233894	0.708793
C	-2.458190	4.162415	1.342245
C	-1.129615	4.344630	0.977202
C	2.293340	-2.770566	0.966460
C	1.526999	2.756921	-0.649542
C	0.840393	2.533844	-1.837630
C	2.841052	2.335523	-0.502786
C	1.482459	1.877380	-2.878013
C	3.472527	1.687116	-1.554099
C	2.797133	1.450291	-2.743352
H	-2.961339	0.988006	-1.197216
H	-4.675183	0.638459	-1.342897
H	-3.250035	-1.771520	-3.663912
H	-4.504422	-0.557401	-3.422220
H	-2.812197	-0.079329	-3.449310
H	-4.402875	-3.043467	-1.749207
H	-5.511321	-1.695955	-1.534349
H	-4.588090	-2.295008	-0.164500
H	-2.675599	-3.396365	-0.231132
H	-1.035477	0.076327	-2.142471
H	-3.119615	0.210910	2.299446
H	-1.997651	-0.352589	1.073766
H	-0.438895	-4.146200	0.333786
H	1.211972	-0.664139	-1.551348
H	-0.261723	1.086270	0.592936
H	-4.038689	2.765305	1.708949
H	-3.072448	5.027594	1.556300
H	-0.706016	5.338415	0.903921
H	-0.181056	2.872322	-1.960444
H	3.364560	2.517066	0.427607
H	0.947635	1.703730	-3.803141
H	4.496906	1.358345	-1.435177
H	3.290684	0.939499	-3.559620

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	1.956177
F2	C24	1.326178
F3	C24	1.337780
O4	C14	1.411655
O4	C8	1.410391
O5	C17	1.390874
O5	C24	1.335162
O6	C21	1.368539
O6	C25	1.367999
C7	C10	1.534808
C7	C9	1.523190
C7	C11	1.527175
C7	C8	1.539862
C8	H31	1.097158
C8	H32	1.094581
C9	C13	1.397570
C9	C12	1.391620
C10	H34	1.091830
C10	H35	1.091070
C10	H33	1.091132
C11	H37	1.091722
C11	H38	1.090163
C11	H36	1.091630
C12	H39	1.080844
C12	C15	1.389128
C13	C16	1.383535
C13	H40	1.082700
C14	H41	1.092979
C14	C18	1.506922
C14	H42	1.094629
C15	H43	1.081577
C15	C17	1.380968
C16	H44	1.083015
C16	C17	1.384087
C18	C20	1.394240
C18	C19	1.387642
C19	C21	1.390673
C19	H45	1.084231
C20	C22	1.384925
C20	H46	1.083279
C21	C23	1.384596
C22	H47	1.082436
C22	C23	1.389809
C23	H48	1.082781
C25	C27	1.387750
C25	C26	1.390232
C26	C28	1.387656
C26	H49	1.083055
C27	H50	1.082889
C27	C29	1.387246
C28	C30	1.388851
C28	H51	1.082614
C29	C30	1.388008
C29	H52	1.082398
C30	H53	1.082033

Solvation input


CPCM Dielectric	-0.02094120Eh
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	-3928.11223202	Eh
Nuclear Repulsion	3675.41664404	Eh
Electronic Energy	-7603.52887607	Eh
One Electron Energy	-12747.00432541	Eh
Two Electron Energy	5143.47544935	Eh
Potential Energy	-7846.90712156	Eh
Kinetic Energy	3918.79488954	Eh
Virial Ratio	2.00237760
Dispersion correction	-0.035057950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.33242	60.29938	-1.03304
y	22.84185	-22.71514	0.12671
z	-39.31965	38.11868	-1.20097
μ [Debye]			4.03942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11223202	Eh
Final Single Point Energy	-3928.14728997
CPCM Dielectric	-0.0209412	Eh
Nuclear Repulsion	3675.41664404	Eh
Dispersion correction	-0.035057950	Eh

Report data

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