Halfenprox_CONF113_water

Title:	Halfenprox_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418802
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_water
Br	2.298463	-0.869595	1.660948
F	3.509616	-3.185221	1.023750
F	1.547941	-3.425127	1.865947
O	-3.923404	0.180220	0.474810
O	1.829191	-2.822405	-0.256861
O	0.979459	3.413576	0.400551
C	-3.433197	-1.084704	-1.609171
C	-3.735647	0.260003	-0.923805
C	-2.041381	-1.578008	-1.238500
C	-3.492031	-0.834188	-3.121951
C	-4.523992	-2.091659	-1.251136
C	-1.828722	-2.768833	-0.550430
C	-0.917730	-0.824564	-1.589202
C	-2.777956	0.368893	1.282498
C	-0.552672	-3.194336	-0.204887
C	0.362266	-1.226290	-1.249042
C	0.528862	-2.408025	-0.548528
C	-2.202386	1.756715	1.173418
C	-0.874475	1.931701	0.811043
C	-2.993137	2.874353	1.436872
C	-0.342057	3.212380	0.715668
C	-2.449425	4.145235	1.350173
C	-1.121009	4.325145	0.982454
C	2.272502	-2.708678	1.001464
C	1.526061	2.726182	-0.655323
C	0.825792	2.505919	-1.835372
C	2.839387	2.299982	-0.520149
C	1.455971	1.849182	-2.882839
C	3.459117	1.651951	-1.578846
C	2.771402	1.419828	-2.762065
H	-2.964313	0.995526	-1.182276
H	-4.676401	0.637317	-1.335630
H	-3.239593	-1.740092	-3.674658
H	-4.498237	-0.532983	-3.418705
H	-2.806941	-0.048040	-3.441798
H	-4.377583	-3.038333	-1.772278
H	-5.497227	-1.701715	-1.552199
H	-4.574143	-2.306260	-0.184153
H	-2.660252	-3.397108	-0.264952
H	-1.031721	0.106365	-2.130818
H	-3.114017	0.191916	2.306779
H	-1.998495	-0.370027	1.073641
H	-0.421504	-4.137861	0.306936
H	1.217843	-0.624601	-1.529311
H	-0.258120	1.064617	0.601699
H	-4.030674	2.750997	1.721845
H	-3.062564	5.011348	1.562220
H	-0.697256	5.318262	0.905470
H	-0.196963	2.843695	-1.946486
H	3.373010	2.479999	0.404458
H	0.910444	1.675798	-3.801229
H	4.483618	1.320978	-1.470626
H	3.255302	0.909454	-3.583916

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	1.953924
F2	C24	1.325911
F3	C24	1.336270
O4	C14	1.414217
O4	C8	1.413415
O5	C17	1.395577
O5	C24	1.338970
O6	C21	1.373384
O6	C25	1.373373
C7	C10	1.534511
C7	C9	1.522464
C7	C11	1.527083
C7	C8	1.539298
C8	H31	1.096703
C8	H32	1.094068
C9	C13	1.397591
C9	C12	1.391664
C10	H34	1.091438
C10	H35	1.090724
C10	H33	1.090813
C11	H37	1.090817
C11	H38	1.089505
C11	H36	1.090512
C12	H39	1.080587
C12	C15	1.388797
C13	C16	1.384010
C13	H40	1.083038
C14	H41	1.092433
C14	C18	1.506396
C14	H42	1.094159
C15	H43	1.081391
C15	C17	1.380612
C16	H44	1.082863
C16	C17	1.383825
C18	C20	1.394206
C18	C19	1.387546
C19	C21	1.390217
C19	H45	1.084229
C20	C22	1.385020
C20	H46	1.083009
C21	C23	1.384264
C22	H47	1.082153
C22	C23	1.390063
C23	H48	1.082485
C25	C27	1.387351
C25	C26	1.389751
C26	C28	1.387666
C26	H49	1.082805
C27	H50	1.082616
C27	C29	1.387389
C28	C30	1.388989
C28	H51	1.082175
C29	C30	1.388107
C29	H52	1.082061
C30	H53	1.081702

Solvation input


CPCM Dielectric	-0.02490151Eh
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	-3928.09811711	Eh
Nuclear Repulsion	3689.72447695	Eh
Electronic Energy	-7617.82259406	Eh
One Electron Energy	-12775.70072606	Eh
Two Electron Energy	5157.87813200	Eh
Potential Energy	-7846.88926384	Eh
Kinetic Energy	3918.79114673	Eh
Virial Ratio	2.00237496
Dispersion correction	-0.035457920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.01717	59.95578	-1.06138
y	21.68463	-21.57106	0.11357
z	-39.32080	38.02899	-1.29181
μ [Debye]			4.25947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09811711	Eh
Final Single Point Energy	-3928.13357503
CPCM Dielectric	-0.02490151	Eh
Nuclear Repulsion	3689.72447695	Eh
Dispersion correction	-0.035457920	Eh

Report data

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