Halfenprox_CONF516_water

Title:	Halfenprox_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411925
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_CONF516_water
Br	2.525649	-4.203410	2.200764
F	0.418879	-2.583989	2.570414
F	2.069327	-1.637585	1.586440
O	-3.510057	1.519304	-0.154256
O	0.841040	-3.102628	0.446088
O	1.856621	3.424446	-0.264634
C	-3.210980	0.057220	-2.048867
C	-3.172956	1.494190	-1.525251
C	-2.145821	-0.760231	-1.325845
C	-2.906058	0.105655	-3.550795
C	-4.614971	-0.521641	-1.872011
C	-0.791953	-0.486492	-1.535016
C	-2.462856	-1.795332	-0.450572
C	-2.935391	2.594986	0.562119
C	0.207891	-1.227272	-0.925374
C	-1.476771	-2.551345	0.170490
C	-0.150797	-2.266196	-0.084936
C	-1.477899	2.340793	0.838992
C	-0.494479	3.043943	0.155679
C	-1.110057	1.344993	1.741108
C	0.846985	2.740003	0.362798
C	0.228947	1.069568	1.960805
C	1.216792	1.753503	1.263578
C	1.359177	-2.772927	1.637509
C	1.662348	3.892324	-1.542706
C	2.023992	5.203806	-1.809861
C	1.174465	3.069080	-2.550215
C	1.896455	5.695781	-3.102273
C	1.040599	3.576806	-3.833912
C	1.398094	4.889393	-4.115987
H	-2.174331	1.913185	-1.699853
H	-3.879477	2.110511	-2.097911
H	-1.951194	0.584241	-3.770931
H	-2.880965	-0.898995	-3.974769
H	-3.680021	0.668381	-4.075776
H	-4.677448	-1.535956	-2.269728
H	-5.333131	0.089050	-2.421722
H	-4.942181	-0.552447	-0.833119
H	-0.494880	0.313348	-2.200499
H	-3.493650	-2.047069	-0.245078
H	-3.064738	3.543628	0.027918
H	-3.489474	2.671091	1.499562
H	1.248281	-1.011497	-1.130429
H	-1.750117	-3.371476	0.821384
H	-0.784070	3.826559	-0.535828
H	-1.870416	0.793097	2.279914
H	0.511087	0.310799	2.676916
H	2.263964	1.530368	1.424060
H	2.405515	5.832795	-1.015589
H	0.906867	2.041031	-2.340772
H	2.181189	6.718622	-3.311235
H	0.658794	2.937005	-4.618738
H	1.292678	5.278325	-5.119887

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	1.929817
F2	C24	1.337972
F3	C24	1.340120
O4	C8	1.412054
O4	C14	1.414399
O5	C17	1.401908
O5	C24	1.340393
O6	C21	1.371677
O6	C25	1.374816
C7	C10	1.533333
C7	C11	1.528904
C7	C9	1.524976
C7	C8	1.529870
C8	H31	1.096948
C8	H32	1.098619
C9	C12	1.397013
C9	C13	1.392138
C10	H33	1.090536
C10	H34	1.090736
C10	H35	1.091460
C11	H37	1.091274
C11	H36	1.091291
C11	H38	1.089638
C12	H39	1.082065
C12	C15	1.385679
C13	H40	1.080803
C13	C16	1.389114
C14	H41	1.096368
C14	H42	1.091604
C14	C18	1.505176
C15	C17	1.383603
C15	H43	1.082136
C16	H44	1.082126
C16	C17	1.380130
C18	C20	1.393104
C18	C19	1.388687
C19	C21	1.390972
C19	H45	1.083759
C20	H46	1.083073
C20	C22	1.384578
C21	C23	1.386126
C22	H47	1.080809
C22	C23	1.389147
C23	H48	1.082642
C25	C27	1.389545
C25	C26	1.386414
C26	H49	1.082615
C26	C28	1.388753
C27	C29	1.386933
C27	H50	1.082756
C28	C30	1.387891
C28	H51	1.082101
C29	C30	1.389336
C29	H52	1.082161
C30	H53	1.081756

Solvation input


CPCM Dielectric	-0.02977197Eh
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	-3928.09901833	Eh
Nuclear Repulsion	3526.21566973	Eh
Electronic Energy	-7454.31468807	Eh
One Electron Energy	-12449.60110909	Eh
Two Electron Energy	4995.28642103	Eh
Potential Energy	-7846.89239148	Eh
Kinetic Energy	3918.79337315	Eh
Virial Ratio	2.00237462
Dispersion correction	-0.033367755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.51461	56.45512	-1.05949
y	72.49407	-71.51273	0.98134
z	-54.36530	52.83262	-1.53268
μ [Debye]			5.35269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09901833	Eh
Final Single Point Energy	-3928.13238609
CPCM Dielectric	-0.02977197	Eh
Nuclear Repulsion	3526.21566973	Eh
Dispersion correction	-0.033367755	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License