Halfenprox_CONF312_water

Title:	Halfenprox_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460412
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF312_water
Br	2.388461	-1.854515	-1.833628
F	3.559772	-3.647454	-0.213856
F	3.008035	-1.827612	0.777896
O	-3.241307	0.840176	-0.875610
O	1.496890	-3.389197	0.303432
O	0.654356	2.885673	1.960013
C	-3.822333	-1.356945	-0.081269
C	-3.943677	0.148632	0.133455
C	-2.377621	-1.838034	-0.000095
C	-4.460579	-1.717739	-1.427825
C	-4.613981	-2.033702	1.044711
C	-2.019319	-3.071675	-0.544914
C	-1.385771	-1.125397	0.672744
C	-3.378642	2.241055	-0.789734
C	-0.727873	-3.562412	-0.449098
C	-0.086367	-1.601769	0.788503
C	0.230875	-2.817725	0.211485
C	-2.681941	2.824063	0.412962
C	-1.321256	2.586394	0.594491
C	-3.381374	3.570161	1.352643
C	-0.672066	3.112435	1.701203
C	-2.722520	4.085934	2.461868
C	-1.367413	3.865430	2.640761
C	2.592048	-2.743214	-0.109337
C	1.537060	2.704258	0.922254
C	2.437342	1.654272	1.025508
C	1.577026	3.574060	-0.160861
C	3.394052	1.478088	0.034533
C	2.528753	3.376604	-1.150542
C	3.439760	2.331839	-1.057912
H	-5.009030	0.417433	0.104615
H	-3.582727	0.427613	1.131837
H	-3.876814	-1.356974	-2.274725
H	-4.583601	-2.794120	-1.546064
H	-5.457193	-1.277458	-1.494830
H	-4.588021	-3.118955	0.938846
H	-5.660729	-1.722541	1.023966
H	-4.207262	-1.784187	2.026363
H	-2.752094	-3.676865	-1.061027
H	-1.603752	-0.175022	1.140181
H	-2.942947	2.646128	-1.705780
H	-4.437703	2.529147	-0.777429
H	-0.471059	-4.518800	-0.885793
H	0.643214	-1.016018	1.331436
H	-0.778412	1.992160	-0.131181
H	-4.442113	3.744618	1.221006
H	-3.268253	4.666131	3.194296
H	-0.850059	4.267849	3.502315
H	2.395783	0.988845	1.878696
H	0.878923	4.398463	-0.235320
H	4.100734	0.663721	0.115411
H	2.559936	4.050796	-1.996371
H	4.181460	2.186011	-1.831656

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	1.950490
F2	C24	1.328557
F3	C24	1.341102
O4	C14	1.410212
O4	C8	1.410592
O5	C17	1.392059
O5	C24	1.336803
O6	C21	1.370328
O6	C25	1.374417
C7	C9	1.524870
C7	C11	1.533798
C7	C10	1.533213
C7	C8	1.525645
C8	H31	1.099119
C8	H32	1.097671
C9	C13	1.394392
C9	C12	1.395377
C10	H33	1.090033
C10	H35	1.091594
C10	H34	1.089822
C11	H38	1.091475
C11	H37	1.092215
C11	H36	1.090713
C12	H39	1.081474
C12	C15	1.384860
C13	H40	1.081307
C13	C16	1.388806
C14	C18	1.507239
C14	H41	1.092270
C14	H42	1.097615
C15	H43	1.082282
C15	C17	1.382073
C16	H44	1.081743
C16	C17	1.382802
C18	C20	1.388837
C18	C19	1.393163
C19	H45	1.083694
C19	C21	1.386715
C20	C22	1.389421
C20	H46	1.083019
C21	C23	1.390424
C22	C23	1.384536
C22	H47	1.082083
C23	H48	1.082530
C25	C26	1.386953
C25	C27	1.389709
C26	H49	1.082797
C26	C28	1.388656
C27	H50	1.082835
C27	C29	1.387170
C28	H51	1.081265
C28	C30	1.387233
C29	H52	1.082097
C29	C30	1.389262
C30	H53	1.081695

Solvation input


CPCM Dielectric	-0.02700466Eh
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	-3928.09945909	Eh
Nuclear Repulsion	3577.73152530	Eh
Electronic Energy	-7505.83098439	Eh
One Electron Energy	-12552.90669156	Eh
Two Electron Energy	5047.07570716	Eh
Potential Energy	-7846.86837068	Eh
Kinetic Energy	3918.76891159	Eh
Virial Ratio	2.00238099
Dispersion correction	-0.031571995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.30597	67.22088	-2.08509
y	34.14928	-33.52323	0.62605
z	20.20878	-20.29412	-0.08534
μ [Debye]			5.53787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09945909	Eh
Final Single Point Energy	-3928.13103109
CPCM Dielectric	-0.02700466	Eh
Nuclear Repulsion	3577.7315253	Eh
Dispersion correction	-0.031571995	Eh

Report data

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