Halfenprox_CONF313_gas

Title:	Halfenprox_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412128
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_CONF313_gas
Br	3.366658	-2.302874	1.256512
F	3.831116	-2.332939	-1.389733
F	2.195188	-3.589363	-0.773391
O	-3.750056	0.792368	-0.290397
O	1.957880	-1.387759	-0.959167
O	0.519447	3.461114	-1.064120
C	-3.119006	-0.632171	1.520765
C	-3.617237	0.754598	1.104579
C	-1.768340	-0.877170	0.859075
C	-4.160473	-1.684091	1.135325
C	-2.975425	-0.648577	3.047515
C	-0.656943	-0.128772	1.244212
C	-1.592289	-1.804713	-0.162000
C	-4.159304	2.026659	-0.799128
C	0.583890	-0.306729	0.659078
C	-0.357254	-2.001113	-0.762758
C	0.724347	-1.254136	-0.337675
C	-3.098442	3.100259	-0.744671
C	-1.753238	2.773601	-0.878729
C	-3.464572	4.435067	-0.615454
C	-0.801072	3.780702	-0.890835
C	-2.504632	5.434865	-0.639541
C	-1.163018	5.113754	-0.773058
C	2.764871	-2.391209	-0.606068
C	1.262690	3.101310	0.014410
C	0.812270	3.187763	1.326694
C	2.544213	2.629536	-0.254673
C	1.650628	2.790719	2.360810
C	3.367526	2.241881	0.787484
C	2.926185	2.314765	2.103309
H	-4.585022	0.957365	1.591254
H	-2.915930	1.523547	1.458862
H	-4.387965	-1.682082	0.070703
H	-3.830355	-2.686189	1.413833
H	-5.094305	-1.490190	1.665624
H	-2.582800	-1.607556	3.386469
H	-3.944935	-0.498109	3.526306
H	-2.306403	0.128785	3.417549
H	-0.741863	0.624468	2.016714
H	-2.425995	-2.394084	-0.514790
H	-4.431718	1.847873	-1.842996
H	-5.067763	2.387527	-0.293660
H	1.428228	0.291735	0.971713
H	-0.253594	-2.716212	-1.567202
H	-1.441957	1.739875	-0.976053
H	-4.509778	4.697786	-0.501509
H	-2.801167	6.471171	-0.545538
H	-0.402528	5.883441	-0.790299
H	-0.179610	3.557966	1.550135
H	2.879890	2.561988	-1.281118
H	1.294055	2.858418	3.380703
H	4.359175	1.868557	0.568391
H	3.569879	2.004287	2.914723

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	1.959376
F2	C24	1.324539
F3	C24	1.337202
O4	C14	1.396340
O4	C8	1.401794
O5	C17	1.387700
O5	C24	1.335225
O6	C25	1.358343
O6	C21	1.369648
C7	C11	1.533574
C7	C8	1.531200
C7	C10	1.529625
C7	C9	1.523862
C8	H32	1.099377
C8	H31	1.102078
C9	C13	1.390656
C9	C12	1.394143
C10	H34	1.091213
C10	H33	1.088658
C10	H35	1.091264
C11	H38	1.090324
C11	H36	1.090268
C11	H37	1.091710
C12	H39	1.082285
C12	C15	1.383372
C13	H40	1.080224
C13	C16	1.387370
C14	C18	1.510302
C14	H41	1.093542
C14	H42	1.100464
C15	C17	1.382326
C15	H43	1.081114
C16	C17	1.381496
C16	H44	1.081315
C18	C20	1.390130
C18	C19	1.390773
C19	H45	1.083954
C19	C21	1.386008
C20	H46	1.083725
C20	C22	1.386240
C21	C23	1.386328
C22	C23	1.385954
C22	H47	1.081989
C23	H48	1.082155
C25	C27	1.391861
C25	C26	1.390123
C26	H49	1.082036
C26	C28	1.389203
C27	C29	1.383550
C27	H50	1.082049
C28	H51	1.082548
C28	C30	1.385599
C29	C30	1.389780
C29	H52	1.082008
C30	H53	1.081264

Total SCF energy

	Value	Units
Total Energy	-3928.09390588	Eh
Nuclear Repulsion	3596.19664126	Eh
Electronic Energy	-7524.29054714	Eh
One Electron Energy	-12588.67016233	Eh
Two Electron Energy	5064.37961518	Eh
Potential Energy	-7846.94207550	Eh
Kinetic Energy	3918.84816961	Eh
Virial Ratio	2.00235930
Dispersion correction	-0.033421134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.09313	73.61615	-1.47697
y	48.10641	-47.29937	0.80705
z	5.49150	-4.77152	0.71998
μ [Debye]			4.65305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09390588	Eh
Final Single Point Energy	-3928.12732702
Nuclear Repulsion	3596.19664126	Eh
Dispersion correction	-0.033421134	Eh

Report data

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