Halfenprox_CONF231_water

Title:	Halfenprox_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411962
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_CONF231_water
Br	1.651375	-4.237723	0.237359
F	2.272485	-3.382336	2.704875
F	2.526200	-1.886974	1.189658
O	-3.781571	1.531674	-0.128306
O	0.512139	-2.402843	1.986087
O	1.856518	2.485550	-0.322802
C	-3.606735	-0.479981	-1.462479
C	-3.515266	1.049473	-1.429630
C	-2.511712	-1.045324	-0.566811
C	-3.390478	-0.926144	-2.912950
C	-5.004980	-0.924561	-1.036427
C	-1.171168	-0.831514	-0.891718
C	-2.777911	-1.736975	0.610554
C	-3.047841	2.685606	0.233992
C	-0.133878	-1.269424	-0.085884
C	-1.754818	-2.201951	1.426437
C	-0.440951	-1.962579	1.074093
C	-1.665456	2.332806	0.718403
C	-0.542768	2.645943	-0.037430
C	-1.515104	1.633487	1.915026
C	0.719678	2.274116	0.413853
C	-0.253856	1.268575	2.354168
C	0.872873	1.590364	1.609251
C	1.711931	-2.858725	1.621901
C	2.021760	3.628558	-1.060678
C	1.617363	4.878544	-0.607855
C	2.687811	3.494962	-2.271266
C	1.883434	5.996958	-1.385545
C	2.957216	4.623410	-3.031729
C	2.552598	5.877796	-2.596437
H	-2.521876	1.361099	-1.772887
H	-4.241537	1.471394	-2.137934
H	-2.430023	-0.600320	-3.312800
H	-3.435036	-2.012978	-2.994068
H	-4.169192	-0.513293	-3.557136
H	-5.263078	-0.625561	-0.020686
H	-5.109627	-2.009109	-1.099742
H	-5.748159	-0.485489	-1.704670
H	-0.907417	-0.288225	-1.789890
H	-3.796004	-1.930436	0.918476
H	-2.992819	3.400592	-0.595169
H	-3.608749	3.167791	1.037650
H	0.880468	-1.039235	-0.376325
H	-1.985433	-2.737307	2.338405
H	-0.661881	3.172558	-0.977028
H	-2.386337	1.381888	2.507036
H	-0.138382	0.731602	3.286556
H	1.860410	1.304157	1.948087
H	1.106612	4.988940	0.340280
H	2.998692	2.514680	-2.609450
H	1.569676	6.970803	-1.033174
H	3.480864	4.516210	-3.972620
H	2.760007	6.755556	-3.193463

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	1.955060
F2	C24	1.327110
F3	C24	1.339466
O4	C14	1.414630
O4	C8	1.413110
O5	C24	1.334152
O5	C17	1.390664
O6	C25	1.370486
O6	C21	1.371047
C7	C8	1.532539
C7	C11	1.527829
C7	C10	1.532871
C7	C9	1.523453
C8	H32	1.098718
C8	H31	1.096248
C9	C12	1.395829
C9	C13	1.391198
C10	H34	1.090767
C10	H33	1.090190
C10	H35	1.091704
C11	H38	1.091626
C11	H37	1.091423
C11	H36	1.089837
C12	H39	1.082331
C12	C15	1.384595
C13	H40	1.081090
C13	C16	1.388736
C14	H42	1.092239
C14	C18	1.506688
C14	H41	1.096239
C15	H43	1.079926
C15	C17	1.385750
C16	H44	1.082347
C16	C17	1.381192
C18	C20	1.394116
C18	C19	1.389160
C19	H45	1.083677
C19	C21	1.391288
C20	H46	1.082970
C20	C22	1.384468
C21	C23	1.385627
C22	C23	1.388513
C22	H47	1.082138
C23	H48	1.082568
C25	C26	1.389622
C25	C27	1.388163
C26	C28	1.387964
C26	H49	1.082596
C27	C29	1.387183
C27	H50	1.082575
C28	H51	1.082120
C28	C30	1.388611
C29	H52	1.082116
C29	C30	1.388049
C30	H53	1.081629

Solvation input


CPCM Dielectric	-0.02815927Eh
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	-3928.09879281	Eh
Nuclear Repulsion	3537.79491295	Eh
Electronic Energy	-7465.89370576	Eh
One Electron Energy	-12473.17376716	Eh
Two Electron Energy	5007.28006139	Eh
Potential Energy	-7846.87728318	Eh
Kinetic Energy	3918.77849037	Eh
Virial Ratio	2.00237837
Dispersion correction	-0.032371778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.25134	51.12600	-1.12534
y	72.49386	-71.20557	1.28829
z	-23.61316	22.39474	-1.21842
μ [Debye]			5.33815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09879281	Eh
Final Single Point Energy	-3928.13116459
CPCM Dielectric	-0.02815927	Eh
Nuclear Repulsion	3537.79491295	Eh
Dispersion correction	-0.032371778	Eh

Report data

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