Halfenprox_CONF485_water

Title:	Halfenprox_CONF485_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411932
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_CONF485_water
Br	3.114120	-3.540406	-1.360884
F	2.237857	-1.060515	-0.873707
F	0.841657	-2.254903	-1.977021
O	-4.123764	0.668811	-0.587551
O	1.116621	-2.661062	0.191467
O	0.214905	4.163805	0.095990
C	-3.914785	-0.340631	1.590495
C	-4.092629	0.954001	0.794815
C	-2.582364	-0.970101	1.199541
C	-5.103619	-1.268064	1.341595
C	-3.904003	0.027618	3.078322
C	-2.495804	-2.212310	0.577148
C	-1.388009	-0.291575	1.455841
C	-3.736840	1.753072	-1.409730
C	-1.271591	-2.762919	0.220284
C	-0.156261	-0.826480	1.113318
C	-0.114529	-2.064223	0.496492
C	-2.243224	1.941318	-1.398026
C	-1.664404	2.971229	-0.666293
C	-1.421150	1.031595	-2.057978
C	-0.283612	3.091451	-0.601509
C	-0.043224	1.168812	-1.999616
C	0.539380	2.196531	-1.270046
C	1.703747	-2.287091	-0.956164
C	1.286916	3.995748	0.934817
C	1.461017	2.848941	1.699840
C	2.175121	5.057234	1.038685
C	2.543633	2.769373	2.564236
C	3.244835	4.968642	1.917821
C	3.439760	3.823707	2.678139
H	-5.025038	1.448106	1.101007
H	-3.275119	1.641193	1.041593
H	-5.026469	-2.180651	1.934995
H	-6.025655	-0.764490	1.636850
H	-5.212137	-1.560595	0.297312
H	-3.761507	-0.860052	3.695754
H	-4.854483	0.482078	3.364116
H	-3.114248	0.737337	3.326223
H	-3.388031	-2.780668	0.355535
H	-1.401802	0.679851	1.934671
H	-4.076800	1.510219	-2.418059
H	-4.240804	2.678972	-1.108502
H	-1.228016	-3.734333	-0.254987
H	0.753069	-0.287829	1.345289
H	-2.289069	3.687787	-0.145644
H	-1.858098	0.222800	-2.630878
H	0.590188	0.480099	-2.540671
H	1.616763	2.298039	-1.236745
H	0.758743	2.027282	1.635649
H	2.026141	5.946890	0.440051
H	2.679334	1.874825	3.158007
H	3.934149	5.798892	1.998628
H	4.279395	3.755300	3.356687

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	1.929702
F2	C24	1.340359
F3	C24	1.336557
O4	C14	1.414677
O4	C8	1.411821
O5	C17	1.401780
O5	C24	1.342247
O6	C25	1.371525
O6	C21	1.372941
C7	C11	1.532760
C7	C9	1.524606
C7	C10	1.528205
C7	C8	1.529970
C8	H32	1.096109
C8	H31	1.098763
C9	C13	1.397344
C9	C12	1.392102
C10	H35	1.089898
C10	H34	1.091289
C10	H33	1.091279
C11	H36	1.090635
C11	H37	1.091615
C11	H38	1.090353
C12	C15	1.388964
C12	H39	1.080839
C13	H40	1.083114
C13	C16	1.385875
C14	C18	1.505477
C14	H42	1.096362
C14	H41	1.091457
C15	H43	1.082325
C15	C17	1.379587
C16	H44	1.082052
C16	C17	1.383555
C18	C19	1.389670
C18	C20	1.392458
C19	H45	1.083853
C19	C21	1.387529
C20	H46	1.083184
C20	C22	1.385971
C21	C23	1.387494
C22	C23	1.388491
C22	H47	1.080869
C23	H48	1.082667
C25	C26	1.389510
C25	C27	1.387966
C26	C28	1.387649
C26	H49	1.082789
C27	H50	1.082611
C27	C29	1.387450
C28	C30	1.388394
C28	H51	1.082218
C29	C30	1.388148
C29	H52	1.082127
C30	H53	1.081709

Solvation input


CPCM Dielectric	-0.02951032Eh
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	-3928.09886019	Eh
Nuclear Repulsion	3540.23789085	Eh
Electronic Energy	-7468.33675104	Eh
One Electron Energy	-12477.64878583	Eh
Two Electron Energy	5009.31203479	Eh
Potential Energy	-7846.89870687	Eh
Kinetic Energy	3918.79984668	Eh
Virial Ratio	2.00237292
Dispersion correction	-0.032759728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.76093	66.97916	-0.78177
y	57.22438	-56.75686	0.46752
z	34.28348	-33.37247	0.91102
μ [Debye]			3.27457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09886019	Eh
Final Single Point Energy	-3928.13161992
CPCM Dielectric	-0.02951032	Eh
Nuclear Repulsion	3540.23789085	Eh
Dispersion correction	-0.032759728	Eh

Report data

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