Halfenprox_CONF356_water

Title:	Halfenprox_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418760
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_CONF356_water
Br	2.946419	-2.521567	-1.461270
F	2.334119	-3.966970	0.701130
F	3.931611	-2.562630	1.036547
O	-3.630276	0.822717	0.324745
O	1.931440	-1.802905	1.025709
O	0.236037	3.867315	-0.779231
C	-3.662267	-1.554227	-0.081124
C	-4.194800	-0.388487	0.761974
C	-2.161132	-1.675750	0.160459
C	-3.979361	-1.333236	-1.563137
C	-4.420452	-2.803383	0.374145
C	-1.248180	-0.867225	-0.519885
C	-1.651330	-2.545618	1.123776
C	-3.822305	1.901065	1.206333
C	0.111563	-0.911779	-0.249174
C	-0.293416	-2.618798	1.399069
C	0.574803	-1.799213	0.704543
C	-3.023461	3.079501	0.724533
C	-1.741136	2.894586	0.213441
C	-3.551517	4.363064	0.803218
C	-1.001133	3.992399	-0.200619
C	-2.800058	5.453147	0.386728
C	-1.520110	5.277204	-0.114065
C	2.738655	-2.712614	0.475212
C	1.151859	2.955316	-0.321320
C	2.014574	2.417311	-1.268047
C	1.283696	2.625822	1.022395
C	3.022623	1.553997	-0.864135
C	2.288867	1.749616	1.408762
C	3.165649	1.215614	0.474175
H	-5.290789	-0.354087	0.681272
H	-3.953825	-0.567813	1.819481
H	-5.058469	-1.249312	-1.702089
H	-3.530530	-0.434044	-1.980448
H	-3.635352	-2.179456	-2.159175
H	-5.474140	-2.712688	0.107508
H	-4.375584	-2.956907	1.453007
H	-4.033250	-3.700276	-0.110853
H	-1.581846	-0.175347	-1.280037
H	-2.311939	-3.187720	1.688676
H	-4.882920	2.173586	1.280678
H	-3.496707	1.626507	2.219776
H	0.791557	-0.250591	-0.771682
H	0.068412	-3.292532	2.164198
H	-1.322121	1.899032	0.138529
H	-4.553931	4.511039	1.185192
H	-3.215527	6.450220	0.448276
H	-0.932707	6.123697	-0.445545
H	1.902143	2.682629	-2.311635
H	0.621466	3.046882	1.767849
H	3.695581	1.141900	-1.604307
H	2.390281	1.494372	2.455487
H	3.949752	0.538893	0.785456

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	1.956943
F2	C24	1.337198
F3	C24	1.326927
O4	C8	1.406013
O4	C14	1.406025
O5	C17	1.394140
O5	C24	1.334996
O6	C21	1.371506
O6	C25	1.371187
C7	C8	1.534065
C7	C10	1.531584
C7	C11	1.530524
C7	C9	1.525299
C8	H31	1.099494
C8	H32	1.099340
C9	C13	1.394471
C9	C12	1.396446
C10	H33	1.091249
C10	H34	1.088184
C10	H35	1.090730
C11	H36	1.090678
C11	H37	1.090654
C11	H38	1.090672
C12	C15	1.387145
C12	H39	1.080675
C13	H40	1.080653
C13	C16	1.387470
C14	C18	1.502995
C14	H42	1.099301
C14	H41	1.097588
C15	H43	1.082855
C15	C17	1.382645
C16	C17	1.381264
C16	H44	1.081785
C18	C20	1.390168
C18	C19	1.392755
C19	C21	1.387171
C19	H45	1.082734
C20	H46	1.082883
C20	C22	1.387961
C21	C23	1.388363
C22	C23	1.385647
C22	H47	1.081923
C23	H48	1.082345
C25	C26	1.389251
C25	C27	1.389790
C26	H49	1.082640
C26	C28	1.387306
C27	C29	1.388303
C27	H50	1.082378
C28	C30	1.387816
C28	H51	1.081920
C29	C30	1.388293
C29	H52	1.082159
C30	H53	1.081510

Solvation input


CPCM Dielectric	-0.02559683Eh
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	-3928.09952071	Eh
Nuclear Repulsion	3564.99175123	Eh
Electronic Energy	-7493.09127194	Eh
One Electron Energy	-12527.58203129	Eh
Two Electron Energy	5034.49075935	Eh
Potential Energy	-7846.87808968	Eh
Kinetic Energy	3918.77856897	Eh
Virial Ratio	2.00237853
Dispersion correction	-0.032334192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.97917	72.88806	-2.09112
y	40.02924	-40.20805	-0.17880
z	17.34711	-16.32795	1.01916
μ [Debye]			5.93031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09952071	Eh
Final Single Point Energy	-3928.1318549
CPCM Dielectric	-0.02559683	Eh
Nuclear Repulsion	3564.99175123	Eh
Dispersion correction	-0.032334192	Eh

Report data

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