Halfenprox_CONF41_gas

Title:	Halfenprox_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418936
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_CONF41_gas
Br	1.830760	-1.157843	2.278378
F	3.162312	-1.529977	-0.019239
F	3.360207	-3.169657	1.348552
O	-4.056775	0.220260	0.596402
O	1.535823	-3.022250	0.243160
O	1.005637	3.179421	0.572811
C	-3.530963	-1.046958	-1.466993
C	-3.833818	0.301631	-0.786861
C	-2.177014	-1.580235	-1.016533
C	-3.502021	-0.798054	-2.981547
C	-4.672076	-2.017131	-1.164995
C	-2.036616	-2.762030	-0.295937
C	-1.011137	-0.870968	-1.306398
C	-2.943132	0.400391	1.439920
C	-0.795100	-3.207692	0.130561
C	0.241733	-1.301190	-0.901847
C	0.336944	-2.475490	-0.171926
C	-2.287925	1.747525	1.274272
C	-0.933434	1.835934	0.993921
C	-3.038258	2.916193	1.392084
C	-0.333218	3.079292	0.831606
C	-2.429544	4.149898	1.245410
C	-1.073136	4.241419	0.957562
C	2.491504	-2.307716	0.839558
C	1.515676	2.503228	-0.494551
C	2.796716	1.984497	-0.366340
C	0.819410	2.365566	-1.690790
C	3.385805	1.337922	-1.440931
C	1.418122	1.707616	-2.754870
C	2.700038	1.189516	-2.637770
H	-3.047094	1.028347	-1.028586
H	-4.759163	0.693224	-1.222387
H	-2.763909	-0.048284	-3.268678
H	-3.262715	-1.715387	-3.519846
H	-4.474572	-0.448545	-3.333385
H	-4.792140	-2.200439	-0.098156
H	-4.526447	-2.975519	-1.666229
H	-5.614168	-1.602091	-1.526769
H	-2.903581	-3.354187	-0.040707
H	-1.059688	0.057176	-1.861346
H	-3.337568	0.307162	2.454656
H	-2.194081	-0.389545	1.318415
H	-0.705375	-4.124580	0.697801
H	1.111024	-0.715640	-1.168881
H	-0.341194	0.932881	0.898454
H	-4.099106	2.855311	1.599397
H	-3.013241	5.055511	1.345598
H	-0.592437	5.202526	0.831513
H	3.322449	2.091499	0.573007
H	-0.175441	2.779415	-1.797028
H	4.384922	0.937134	-1.335309
H	0.877300	1.606855	-3.687103
H	3.160588	0.678097	-3.471910

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	1.956781
F2	C24	1.338803
F3	C24	1.325391
O4	C8	1.403477
O4	C14	1.408606
O5	C24	1.334007
O5	C17	1.381504
O6	C21	1.367309
O6	C25	1.362585
C7	C11	1.527932
C7	C9	1.523311
C7	C10	1.535143
C7	C8	1.540452
C8	H31	1.097944
C8	H32	1.095122
C9	C13	1.395117
C9	C12	1.391262
C10	H33	1.090600
C10	H34	1.090199
C10	H35	1.091697
C11	H36	1.089111
C11	H38	1.091181
C11	H37	1.091307
C12	H39	1.080472
C12	C15	1.386318
C13	C16	1.385076
C13	H40	1.082486
C14	C18	1.507151
C14	H41	1.092685
C14	H42	1.095372
C15	H43	1.081894
C15	C17	1.381717
C16	H44	1.081593
C16	C17	1.385940
C18	C20	1.393795
C18	C19	1.386023
C19	C21	1.390160
C19	H45	1.084143
C20	H46	1.082628
C20	C22	1.383501
C21	C23	1.383432
C22	C23	1.389631
C22	H47	1.082070
C23	H48	1.081983
C25	C26	1.388014
C25	C27	1.390944
C26	H49	1.081766
C26	C28	1.385580
C27	C29	1.386946
C27	H50	1.082722
C28	C30	1.387344
C28	H51	1.081675
C29	C30	1.387605
C29	H52	1.082451
C30	H53	1.081409

Total SCF energy

	Value	Units
Total Energy	-3928.09063991	Eh
Nuclear Repulsion	3716.33779920	Eh
Electronic Energy	-7644.42843910	Eh
One Electron Energy	-12828.35555324	Eh
Two Electron Energy	5183.92711413	Eh
Potential Energy	-7846.92696032	Eh
Kinetic Energy	3918.83632041	Eh
Virial Ratio	2.00236150
Dispersion correction	-0.036460114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.03003	58.24227	-0.78777
y	22.05771	-21.94982	0.10790
z	-42.36465	41.64416	-0.72050
μ [Debye]			2.72735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09063991	Eh
Final Single Point Energy	-3928.12710002
Nuclear Repulsion	3716.3377992	Eh
Dispersion correction	-0.036460114	Eh

Report data

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