Halfenprox_CONF61_gas

Title:	Halfenprox_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460250
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_CONF61_gas
Br	2.156623	-3.380938	-2.032978
F	3.196280	-1.637522	-0.293541
F	3.637973	-1.155577	-2.343401
O	-4.001603	0.812247	-0.386920
O	1.686740	-0.677675	-1.618223
O	0.544847	3.086699	-0.255824
C	-3.404053	-1.125761	0.889624
C	-3.906794	0.323317	0.923206
C	-2.023242	-1.118315	0.244505
C	-4.394683	-2.003410	0.118449
C	-3.356833	-1.633208	2.334088
C	-0.879633	-0.848444	0.991805
C	-1.865670	-1.275816	-1.131286
C	-4.266655	2.179833	-0.484306
C	0.373014	-0.729531	0.408307
C	-0.625533	-1.160065	-1.734822
C	0.485642	-0.882035	-0.960053
C	-3.099813	3.065080	-0.112872
C	-1.790027	2.643934	-0.319562
C	-3.331397	4.337821	0.395538
C	-0.740422	3.498322	-0.022595
C	-2.273619	5.189089	0.676731
C	-0.967824	4.773168	0.473172
C	2.678647	-1.565176	-1.526047
C	1.241386	2.497143	0.750656
C	2.519077	2.048782	0.429427
C	0.743860	2.325099	2.037075
C	3.289996	1.423799	1.393260
C	1.531519	1.696755	2.992676
C	2.802791	1.241666	2.682052
H	-4.889601	0.360909	1.419903
H	-3.215641	0.929256	1.526390
H	-4.028270	-3.027870	0.040291
H	-5.351209	-2.033151	0.643037
H	-4.596184	-1.637917	-0.886211
H	-2.918822	-2.630306	2.382895
H	-4.365311	-1.693694	2.746051
H	-2.782178	-0.984403	2.995712
H	-0.944358	-0.701637	2.060959
H	-2.719098	-1.480601	-1.760088
H	-4.533208	2.361374	-1.529288
H	-5.143829	2.463783	0.116348
H	1.230999	-0.491865	1.021299
H	-0.522670	-1.270314	-2.806113
H	-1.578585	1.656087	-0.712104
H	-4.347991	4.670516	0.569345
H	-2.466250	6.180461	1.064875
H	-0.132354	5.424744	0.693394
H	2.890142	2.181867	-0.578057
H	-0.248437	2.665558	2.299741
H	4.280005	1.073185	1.133732
H	1.138569	1.565495	3.992684
H	3.408314	0.752529	3.432601

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	1.956139
F2	C24	1.338749
F3	C24	1.325196
O4	C14	1.396434
O4	C8	1.401596
O5	C17	1.384770
O5	C24	1.334179
O6	C25	1.358582
O6	C21	1.369579
C7	C11	1.531734
C7	C8	1.534178
C7	C10	1.531772
C7	C9	1.524097
C8	H31	1.101831
C8	H32	1.099402
C9	C13	1.393713
C9	C12	1.392526
C10	H34	1.091338
C10	H35	1.087901
C10	H33	1.090819
C11	H38	1.090377
C11	H36	1.090156
C11	H37	1.091055
C12	C15	1.386988
C12	H39	1.081125
C13	H40	1.079661
C13	C16	1.384050
C14	H42	1.100385
C14	C18	1.511008
C14	H41	1.093616
C15	C17	1.381431
C15	H43	1.080917
C16	C17	1.382851
C16	H44	1.081850
C18	C19	1.391267
C18	C20	1.389957
C19	H45	1.083807
C19	C21	1.385583
C20	H46	1.083678
C20	C22	1.386586
C21	C23	1.386625
C22	C23	1.385470
C22	H47	1.081934
C23	H48	1.082155
C25	C26	1.391657
C25	C27	1.389966
C26	C28	1.383436
C26	H49	1.081862
C27	H50	1.081462
C27	C29	1.388667
C28	H51	1.081852
C28	C30	1.389793
C29	H52	1.082430
C29	C30	1.385542
C30	H53	1.081313

Total SCF energy

	Value	Units
Total Energy	-3928.09287929	Eh
Nuclear Repulsion	3627.44795557	Eh
Electronic Energy	-7555.54083486	Eh
One Electron Energy	-12651.28540420	Eh
Two Electron Energy	5095.74456934	Eh
Potential Energy	-7846.94399537	Eh
Kinetic Energy	3918.85111608	Eh
Virial Ratio	2.00235828
Dispersion correction	-0.034795743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.11168	63.62200	-1.48967
y	48.38752	-47.92173	0.46579
z	41.92745	-40.98353	0.94392
μ [Debye]			4.63630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09287929	Eh
Final Single Point Energy	-3928.12767503
Nuclear Repulsion	3627.44795557	Eh
Dispersion correction	-0.034795743	Eh

Report data

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