Halfenprox_CONF64_water

Title:	Halfenprox_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418736
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_CONF64_water
Br	2.673476	-2.590082	-1.507121
F	2.249402	-3.145157	1.075091
F	3.727836	-1.610338	0.764051
O	-4.355714	0.353797	0.921208
O	1.671563	-1.054454	0.577586
O	0.328499	2.218994	1.447771
C	-3.904866	-1.530613	-0.509817
C	-4.472776	-0.112293	-0.406489
C	-2.411850	-1.469562	-0.214886
C	-4.142365	-2.025737	-1.941215
C	-4.655929	-2.464007	0.439357
C	-1.849109	-2.014529	0.935266
C	-1.559807	-0.799878	-1.095473
C	-4.488316	1.749278	1.046981
C	-0.490297	-1.904815	1.205306
C	-0.202556	-0.687523	-0.850978
C	0.319938	-1.244945	0.302595
C	-3.218402	2.499193	0.730316
C	-1.986986	1.999888	1.145883
C	-3.266311	3.722631	0.072334
C	-0.831766	2.733024	0.927219
C	-2.101912	4.449102	-0.141579
C	-0.876090	3.967289	0.290057
C	2.538772	-2.047139	0.368421
C	1.493382	2.192709	0.730911
C	1.545982	2.229105	-0.656803
C	2.657905	2.047631	1.476229
C	2.774994	2.103869	-1.291105
C	3.875836	1.917607	0.827816
C	3.942702	1.944651	-0.559161
H	-3.941457	0.547444	-1.104325
H	-5.528084	-0.118352	-0.711835
H	-5.212056	-2.095299	-2.145834
H	-3.709937	-1.364560	-2.692607
H	-3.712947	-3.018229	-2.083120
H	-4.288639	-3.488213	0.355254
H	-5.715511	-2.474860	0.179365
H	-4.581419	-2.171414	1.486334
H	-2.463800	-2.535126	1.655934
H	-1.951835	-0.342117	-1.994469
H	-5.309729	2.131659	0.428862
H	-4.764209	1.941781	2.087355
H	-0.088405	-2.314086	2.122395
H	0.434196	-0.160414	-1.547806
H	-1.916985	1.047756	1.659003
H	-4.216965	4.113404	-0.269677
H	-2.147524	5.404712	-0.647196
H	0.024710	4.546540	0.132817
H	0.647790	2.336384	-1.250229
H	2.604463	2.019222	2.557287
H	2.810862	2.124317	-2.372592
H	4.777582	1.796652	1.413692
H	4.894105	1.842336	-1.063664

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	1.957189
F2	C24	1.337446
F3	C24	1.327099
O4	C8	1.411992
O4	C14	1.407398
O5	C24	1.334625
O5	C17	1.392407
O6	C25	1.368039
O6	C21	1.371647
C7	C8	1.531284
C7	C9	1.523092
C7	C11	1.528480
C7	C10	1.533119
C8	H31	1.097510
C8	H32	1.098612
C9	C12	1.391588
C9	C13	1.396384
C10	H35	1.090677
C10	H33	1.091305
C10	H34	1.090293
C11	H36	1.091317
C11	H38	1.089644
C11	H37	1.091067
C12	C15	1.389723
C12	H39	1.080846
C13	C16	1.383666
C13	H40	1.082324
C14	C18	1.508420
C14	H42	1.093413
C14	H41	1.096816
C15	H43	1.081699
C15	C17	1.380868
C16	H44	1.081141
C16	C17	1.383636
C18	C19	1.392260
C18	C20	1.389977
C19	H45	1.083858
C19	C21	1.385581
C20	C22	1.389008
C20	H46	1.083244
C21	C23	1.389730
C22	H47	1.082090
C22	C23	1.386035
C23	H48	1.082449
C25	C27	1.390202
C25	C26	1.389187
C26	C28	1.388702
C26	H49	1.081856
C27	C29	1.385894
C27	H50	1.082751
C28	H51	1.082275
C28	C30	1.387312
C29	C30	1.388851
C29	H52	1.082140
C30	H53	1.081739

Solvation input


CPCM Dielectric	-0.02894172Eh
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	-3928.10056916	Eh
Nuclear Repulsion	3652.64737078	Eh
Electronic Energy	-7580.74793994	Eh
One Electron Energy	-12703.76897840	Eh
Two Electron Energy	5123.02103846	Eh
Potential Energy	-7846.89753177	Eh
Kinetic Energy	3918.79696261	Eh
Virial Ratio	2.00237410
Dispersion correction	-0.034459717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.84805	68.98160	-1.86645
y	38.87093	-38.11763	0.75330
z	8.94275	-10.20131	-1.25856
μ [Debye]			6.03380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10056916	Eh
Final Single Point Energy	-3928.13502888
CPCM Dielectric	-0.02894172	Eh
Nuclear Repulsion	3652.64737078	Eh
Dispersion correction	-0.034459717	Eh

Report data

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