Halfenprox_CONF282_water

Title:	Halfenprox_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411954
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_CONF282_water
Br	1.277611	-4.465570	0.478872
F	1.646853	-3.816586	3.057757
F	2.469164	-2.391447	1.683615
O	-3.244425	2.089156	-0.944498
O	0.284892	-2.452357	2.122551
O	1.656063	3.342334	0.200191
C	-2.779322	-0.077274	-2.063299
C	-3.804691	0.917366	-1.497733
C	-1.930693	-0.680725	-0.953366
C	-1.936408	0.621764	-3.129394
C	-3.581044	-1.194814	-2.743794
C	-2.528981	-1.410366	0.076376
C	-0.546273	-0.553897	-0.923122
C	-3.140364	2.162623	0.460591
C	-1.778487	-2.002972	1.077802
C	0.227076	-1.123738	0.079247
C	-0.401425	-1.858594	1.066278
C	-1.723066	2.098304	0.967096
C	-0.694418	2.742731	0.282748
C	-1.451000	1.445324	2.162385
C	0.596112	2.707720	0.791614
C	-0.157346	1.427015	2.667127
C	0.873821	2.048171	1.984729
C	1.400707	-3.162966	1.929764
C	1.589711	3.710483	-1.123135
C	1.730932	5.053556	-1.434837
C	1.450475	2.755957	-2.122303
C	1.735668	5.444892	-2.767332
C	1.441370	3.160706	-3.448647
C	1.584081	4.503841	-3.776081
H	-4.447418	1.234307	-2.325693
H	-4.453496	0.417450	-0.769204
H	-2.588262	1.031278	-3.902755
H	-1.341688	1.445884	-2.732930
H	-1.252322	-0.074346	-3.617294
H	-2.915181	-1.955806	-3.152265
H	-4.172774	-0.793280	-3.568638
H	-4.269206	-1.688966	-2.056269
H	-3.604538	-1.533220	0.105817
H	-0.031034	0.003453	-1.691241
H	-3.576322	3.118482	0.772041
H	-3.734493	1.379960	0.943290
H	-2.260560	-2.572656	1.861731
H	1.296346	-0.968595	0.067986
H	-0.908452	3.268609	-0.639435
H	-2.247860	0.940692	2.694615
H	0.052845	0.911159	3.595015
H	1.885352	2.028557	2.370078
H	1.845119	5.783876	-0.643611
H	1.356686	1.708033	-1.866781
H	1.854130	6.491951	-3.013663
H	1.328205	2.419711	-4.229312
H	1.582233	4.813001	-4.812739

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	1.953719
F2	C24	1.326716
F3	C24	1.340683
O4	C8	1.411757
O4	C14	1.410851
O5	C24	1.336853
O5	C17	1.392587
O6	C25	1.375183
O6	C21	1.369676
C7	C8	1.536410
C7	C10	1.528305
C7	C11	1.534512
C7	C9	1.521932
C8	H31	1.095019
C8	H32	1.096184
C9	C13	1.390546
C9	C12	1.396672
C10	H35	1.091141
C10	H34	1.090894
C10	H33	1.091193
C11	H38	1.091075
C11	H37	1.091669
C11	H36	1.090564
C12	H39	1.082951
C12	C15	1.384658
C13	C16	1.388356
C13	H40	1.079869
C14	H41	1.095777
C14	H42	1.094783
C14	C18	1.506459
C15	H43	1.082349
C15	C17	1.384658
C16	C17	1.381759
C16	H44	1.080525
C18	C20	1.388927
C18	C19	1.393462
C19	H45	1.082950
C19	C21	1.387674
C20	H46	1.083009
C20	C22	1.388755
C21	C23	1.391277
C22	C23	1.383766
C22	H47	1.082249
C23	H48	1.082623
C25	C27	1.388828
C25	C26	1.385982
C26	H49	1.082795
C26	C28	1.388780
C27	C29	1.386756
C27	H50	1.082697
C28	C30	1.387851
C28	H51	1.082148
C29	C30	1.389817
C29	H52	1.082274
C30	H53	1.081778

Solvation input


CPCM Dielectric	-0.02907923Eh
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	-3928.09621709	Eh
Nuclear Repulsion	3583.02543423	Eh
Electronic Energy	-7511.12165132	Eh
One Electron Energy	-12563.33228553	Eh
Two Electron Energy	5052.21063422	Eh
Potential Energy	-7846.86257037	Eh
Kinetic Energy	3918.76635328	Eh
Virial Ratio	2.00238082
Dispersion correction	-0.034769580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.58349	41.82396	-1.75952
y	74.16669	-74.07417	0.09252
z	-33.21794	32.17944	-1.03850
μ [Debye]			5.19857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09621709	Eh
Final Single Point Energy	-3928.13098667
CPCM Dielectric	-0.02907923	Eh
Nuclear Repulsion	3583.02543423	Eh
Dispersion correction	-0.034769580	Eh

Report data

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