Halfenprox_CONF499_water

Title:	Halfenprox_CONF499_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460432
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_CONF499_water
Br	2.778017	-2.435021	-1.907655
F	1.633416	-4.856208	-1.791674
F	3.553860	-4.784722	-0.847123
O	-3.823219	1.234743	0.431973
O	1.897554	-3.962341	0.232813
O	-0.348862	4.866453	0.803993
C	-2.457783	-0.474855	1.433676
C	-2.747631	0.355273	0.174201
C	-1.283559	-1.389235	1.103608
C	-3.674555	-1.331245	1.807714
C	-2.137703	0.460887	2.599964
C	-1.406248	-2.348409	0.096307
C	-0.068048	-1.324603	1.780430
C	-4.149746	2.092778	-0.630469
C	-0.371664	-3.210699	-0.229047
C	0.986250	-2.169282	1.463246
C	0.824380	-3.104717	0.460732
C	-3.145352	3.194701	-0.866211
C	-2.228039	3.549589	0.111826
C	-3.147031	3.882538	-2.077964
C	-1.294023	4.544530	-0.144231
C	-2.245299	4.911572	-2.299815
C	-1.296643	5.242093	-1.339687
C	2.414056	-4.120236	-0.989265
C	0.380301	3.833005	1.342729
C	0.818722	2.764605	0.567355
C	0.700146	3.907600	2.690522
C	1.574036	1.762657	1.158018
C	1.464863	2.901102	3.265868
C	1.898092	1.822537	2.507387
H	-1.840462	0.906559	-0.106803
H	-3.000925	-0.299707	-0.669989
H	-3.989144	-1.978151	0.987946
H	-3.446232	-1.966503	2.664730
H	-4.526873	-0.708907	2.081399
H	-2.997643	1.084337	2.839964
H	-1.299074	1.125332	2.378593
H	-1.892585	-0.102045	3.501930
H	-2.333670	-2.448781	-0.452516
H	0.085376	-0.606586	2.572819
H	-4.295176	1.532119	-1.563013
H	-5.116884	2.535809	-0.378424
H	-0.525207	-3.953380	-0.998692
H	1.923903	-2.097484	1.999198
H	-2.217171	3.041199	1.068198
H	-3.856224	3.609797	-2.850305
H	-2.257787	5.445393	-3.240986
H	-0.565993	6.019253	-1.523100
H	0.579511	2.709396	-0.487080
H	0.354390	4.745105	3.283251
H	1.911346	0.929869	0.554526
H	1.713894	2.960345	4.317278
H	2.484916	1.035360	2.961652

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	1.953422
F2	C24	1.339744
F3	C24	1.326989
O4	C14	1.404146
O4	C8	1.413083
O5	C17	1.392540
O5	C24	1.336106
O6	C21	1.376987
O6	C25	1.374747
C7	C11	1.529147
C7	C10	1.534224
C7	C8	1.536034
C7	C9	1.524414
C8	H32	1.098095
C8	H31	1.098105
C9	C13	1.392743
C9	C12	1.396325
C10	H35	1.090254
C10	H34	1.090945
C10	H33	1.090630
C11	H37	1.092607
C11	H36	1.088938
C11	H38	1.091109
C12	H39	1.082309
C12	C15	1.385555
C13	H40	1.080263
C13	C16	1.387672
C14	C18	1.509508
C14	H42	1.093233
C14	H41	1.097783
C15	H43	1.080511
C15	C17	1.384756
C16	C17	1.380679
C16	H44	1.082401
C18	C19	1.387071
C18	C20	1.393366
C19	C21	1.388474
C19	H45	1.083156
C20	H46	1.083445
C20	C22	1.386091
C21	C23	1.384094
C22	H47	1.082092
C22	C23	1.389618
C23	H48	1.082343
C25	C26	1.391006
C25	C27	1.387231
C26	H49	1.082637
C26	C28	1.386824
C27	C29	1.388832
C27	H50	1.082723
C28	H51	1.082366
C28	C30	1.389026
C29	C30	1.387906
C29	H52	1.082123
C30	H53	1.081835

Solvation input


CPCM Dielectric	-0.02539151Eh
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	-3928.09944778	Eh
Nuclear Repulsion	3481.36807388	Eh
Electronic Energy	-7409.46752166	Eh
One Electron Energy	-12358.91186309	Eh
Two Electron Energy	4949.44434143	Eh
Potential Energy	-7846.86705735	Eh
Kinetic Energy	3918.76760957	Eh
Virial Ratio	2.00238132
Dispersion correction	-0.032106797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.60163	62.57755	-1.02408
y	53.86800	-53.77861	0.08939
z	37.77238	-38.01745	-0.24507
μ [Debye]			2.68612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09944778	Eh
Final Single Point Energy	-3928.13155458
CPCM Dielectric	-0.02539151	Eh
Nuclear Repulsion	3481.36807388	Eh
Dispersion correction	-0.032106797	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License