Halfenprox_CONF46_water

Title:	Halfenprox_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411934
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_CONF46_water
Br	1.973649	-1.034985	2.049541
F	3.093979	-1.622014	-0.318676
F	3.414167	-3.127735	1.172705
O	-4.022513	0.246073	0.733496
O	1.496450	-3.072773	0.225138
O	0.974221	3.429452	0.288289
C	-3.707075	-1.236374	-1.229566
C	-3.938900	0.179701	-0.676108
C	-2.318380	-1.730968	-0.845858
C	-3.818073	-1.139990	-2.756257
C	-4.816801	-2.159626	-0.729939
C	-1.182759	-1.057114	-1.302655
C	-2.117160	-2.835816	-0.023305
C	-2.828380	0.533169	1.431110
C	0.099205	-1.457568	-0.962865
C	-0.842747	-3.246119	0.342611
C	0.254568	-2.554664	-0.130558
C	-2.255370	1.885734	1.094765
C	-0.904048	2.012430	0.805793
C	-3.067183	3.019220	1.084252
C	-0.369297	3.263143	0.518561
C	-2.523712	4.260013	0.796218
C	-1.170969	4.391788	0.506628
C	2.499265	-2.309800	0.666293
C	1.619699	2.605526	-0.598947
C	2.947728	2.309807	-0.322238
C	1.012399	2.128019	-1.753898
C	3.675741	1.537469	-1.213812
C	1.752655	1.348442	-2.632970
C	3.082963	1.050150	-2.371171
H	-3.175769	0.864253	-1.064766
H	-4.900546	0.535517	-1.058180
H	-3.104142	-0.434971	-3.183932
H	-3.646223	-2.112158	-3.220064
H	-4.817533	-0.807538	-3.043453
H	-5.787060	-1.764207	-1.035800
H	-4.833593	-2.259251	0.355255
H	-4.724776	-3.160757	-1.154160
H	-1.284228	-0.188915	-1.942431
H	-2.956193	-3.397875	0.361761
H	-3.097229	0.505301	2.489938
H	-2.064598	-0.236208	1.281933
H	0.943125	-0.912624	-1.362668
H	-0.709492	-4.102865	0.990282
H	-0.270319	1.132512	0.803602
H	-4.123811	2.934131	1.304788
H	-3.155840	5.138225	0.789874
H	-0.744891	5.359958	0.276831
H	3.406029	2.687342	0.582962
H	-0.021442	2.359221	-1.977413
H	4.711347	1.311429	-0.996076
H	1.278866	0.973661	-3.530989
H	3.651896	0.442492	-3.061924

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	1.953151
F2	C24	1.340484
F3	C24	1.327598
O4	C8	1.413641
O4	C14	1.412460
O5	C17	1.391843
O5	C24	1.335059
O6	C21	1.373217
O6	C25	1.372109
C7	C10	1.533752
C7	C11	1.527584
C7	C9	1.523263
C7	C8	1.537962
C8	H31	1.096374
C8	H32	1.094234
C9	C13	1.392039
C9	C12	1.397275
C10	H34	1.090761
C10	H35	1.091754
C10	H33	1.090713
C11	H38	1.091190
C11	H36	1.091471
C11	H37	1.089887
C12	H39	1.083226
C12	C15	1.385371
C13	H40	1.080816
C13	C16	1.387938
C14	H42	1.094330
C14	C18	1.506951
C14	H41	1.092782
C15	C17	1.385818
C15	H43	1.081206
C16	C17	1.380615
C16	H44	1.082242
C18	C20	1.394253
C18	C19	1.387670
C19	H45	1.084377
C19	C21	1.390232
C20	C22	1.384880
C20	H46	1.082746
C21	C23	1.384435
C22	C23	1.389655
C22	H47	1.082073
C23	H48	1.082452
C25	C26	1.388409
C25	C27	1.389510
C26	H49	1.082571
C26	C28	1.386150
C27	C29	1.388700
C27	H50	1.082701
C28	H51	1.082120
C28	C30	1.388649
C29	C30	1.388249
C29	H52	1.082301
C30	H53	1.081699

Solvation input


CPCM Dielectric	-0.02482427Eh
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	-3928.09733062	Eh
Nuclear Repulsion	3693.73759294	Eh
Electronic Energy	-7621.83492356	Eh
One Electron Energy	-12783.81570621	Eh
Two Electron Energy	5161.98078264	Eh
Potential Energy	-7846.86045763	Eh
Kinetic Energy	3918.76312701	Eh
Virial Ratio	2.00238193
Dispersion correction	-0.035432049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.13792	59.97087	-1.16705
y	19.21582	-19.29633	-0.08050
z	-37.41002	36.34211	-1.06791
μ [Debye]			4.02609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09733062	Eh
Final Single Point Energy	-3928.13276267
CPCM Dielectric	-0.02482427	Eh
Nuclear Repulsion	3693.73759294	Eh
Dispersion correction	-0.035432049	Eh

Report data

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