Halfenprox_CONF313_water

Title:	Halfenprox_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418767
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_CONF313_water
Br	2.630494	-3.993880	0.444583
F	3.723746	-3.034309	-1.818099
F	1.826949	-3.991716	-2.110485
O	-3.360684	0.810430	-0.288729
O	1.967352	-1.928356	-1.288562
O	0.512613	4.034514	-0.726778
C	-2.732540	-0.504437	1.619785
C	-3.171816	0.871002	1.109349
C	-1.488426	-0.936563	0.851097
C	-3.885322	-1.497220	1.468947
C	-2.421117	-0.360868	3.112985
C	-0.275189	-0.272300	1.043447
C	-1.514390	-1.962128	-0.089967
C	-3.946415	1.956281	-0.849902
C	0.866002	-0.628467	0.344530
C	-0.385498	-2.326859	-0.813509
C	0.799678	-1.656651	-0.578920
C	-3.037775	3.159961	-0.889804
C	-1.659105	3.024860	-0.802395
C	-3.588970	4.430146	-1.044222
C	-0.854876	4.155985	-0.830095
C	-2.771285	5.546636	-1.113823
C	-1.393331	5.420431	-0.990956
C	2.501415	-3.153029	-1.313279
C	1.037630	3.470750	0.406405
C	0.372181	3.464246	1.627301
C	2.312186	2.928613	0.294825
C	0.991971	2.897685	2.733179
C	2.920313	2.374743	1.410924
C	2.262784	2.348652	2.634298
H	-4.106211	1.161832	1.609325
H	-2.417748	1.623071	1.375572
H	-4.230228	-1.603975	0.440836
H	-3.606661	-2.488116	1.831164
H	-4.736312	-1.158904	2.062002
H	-2.098578	-1.312951	3.535988
H	-3.313236	-0.042307	3.655205
H	-1.641360	0.375469	3.309964
H	-0.199711	0.541108	1.753550
H	-2.428197	-2.504424	-0.286544
H	-4.232138	1.687067	-1.870347
H	-4.872849	2.221571	-0.323784
H	1.799076	-0.108148	0.517933
H	-0.461577	-3.113867	-1.550710
H	-1.203377	2.047228	-0.694640
H	-4.664443	4.544216	-1.109799
H	-3.207700	6.528458	-1.241465
H	-0.749624	6.290125	-1.015029
H	-0.615551	3.894272	1.730139
H	2.821830	2.941834	-0.660292
H	0.470030	2.891936	3.681298
H	3.912595	1.952829	1.318405
H	2.737648	1.910100	3.501587

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	1.952888
F2	C24	1.327792
F3	C24	1.339342
O4	C8	1.412077
O4	C14	1.403913
O5	C17	1.393154
O5	C24	1.336285
O6	C25	1.370247
O6	C21	1.376756
C7	C8	1.531451
C7	C11	1.532071
C7	C10	1.528815
C7	C9	1.524937
C8	H32	1.097771
C8	H31	1.098932
C9	C13	1.392142
C9	C12	1.396491
C10	H33	1.089665
C10	H35	1.091034
C10	H34	1.091205
C11	H38	1.090419
C11	H36	1.090608
C11	H37	1.091494
C12	H39	1.082394
C12	C15	1.384795
C13	H40	1.080634
C13	C16	1.389582
C14	C18	1.508663
C14	H42	1.097934
C14	H41	1.093353
C15	C17	1.383590
C15	H43	1.082325
C16	C17	1.381612
C16	H44	1.081034
C18	C19	1.388029
C18	C20	1.393209
C19	H45	1.084003
C19	C21	1.388163
C20	H46	1.083492
C20	C22	1.385642
C21	C23	1.383703
C22	H47	1.082000
C22	C23	1.389166
C23	H48	1.082269
C25	C27	1.389552
C25	C26	1.390486
C26	H49	1.082180
C26	C28	1.388559
C27	C29	1.386459
C27	H50	1.082664
C28	H51	1.082305
C28	C30	1.387869
C29	H52	1.082218
C29	C30	1.389125
C30	H53	1.081672

Solvation input


CPCM Dielectric	-0.02691395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.10052059	Eh
Nuclear Repulsion	3514.41976973	Eh
Electronic Energy	-7442.52029032	Eh
One Electron Energy	-12426.00069119	Eh
Two Electron Energy	4983.48040087	Eh
Potential Energy	-7846.87826467	Eh
Kinetic Energy	3918.77774408	Eh
Virial Ratio	2.00237900
Dispersion correction	-0.032250822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.10831	63.05155	-2.05676
y	69.81592	-68.86009	0.95583
z	18.44187	-16.92226	1.51961
μ [Debye]			6.93919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10052059	Eh
Final Single Point Energy	-3928.13277141
CPCM Dielectric	-0.02691395	Eh
Nuclear Repulsion	3514.41976973	Eh
Dispersion correction	-0.032250822	Eh

Report data

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