Halfenprox_CONF21_gas

Title:	Halfenprox_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412132
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_CONF21_gas
Br	2.446358	-3.033943	-1.932582
F	3.772649	-0.880265	-1.047685
F	2.141546	-0.391853	-2.357995
O	-4.210166	0.634422	-0.427348
O	1.802081	-0.934612	-0.231306
O	0.529720	2.368266	-0.361439
C	-3.798152	-1.459606	0.671871
C	-4.311782	-0.020626	0.807585
C	-2.302888	-1.396885	0.385980
C	-4.569883	-2.187232	-0.432008
C	-4.083162	-2.182288	1.993562
C	-1.389237	-1.177114	1.416295
C	-1.788852	-1.467713	-0.902935
C	-4.314597	2.027306	-0.355814
C	-0.035553	-1.045968	1.174621
C	-0.434256	-1.318225	-1.175565
C	0.441953	-1.111594	-0.124126
C	-3.049674	2.706555	0.111147
C	-1.808769	2.198699	-0.257446
C	-3.111585	3.873683	0.861322
C	-0.651752	2.870794	0.099320
C	-1.946721	4.540047	1.215362
C	-0.709433	4.049731	0.833917
C	2.511924	-1.165454	-1.330956
C	1.596218	2.218467	0.469914
C	1.468871	1.980721	1.833103
C	2.852253	2.247321	-0.121833
C	2.608924	1.767125	2.594111
C	3.979622	2.021475	0.649325
C	3.866791	1.782431	2.011253
H	-5.360343	-0.035144	1.145390
H	-3.728910	0.496157	1.583435
H	-4.199621	-3.205731	-0.557921
H	-5.626644	-2.250292	-0.166963
H	-4.514544	-1.683808	-1.394781
H	-3.648763	-3.182062	1.991583
H	-5.158770	-2.287404	2.143112
H	-3.692578	-1.652355	2.862964
H	-1.726415	-1.103443	2.441423
H	-2.447878	-1.628093	-1.743710
H	-4.546985	2.367129	-1.369044
H	-5.157431	2.338299	0.278790
H	0.658774	-0.884428	1.988027
H	-0.110209	-1.356844	-2.204328
H	-1.731270	1.282901	-0.829205
H	-4.072706	4.270039	1.166483
H	-2.001605	5.453724	1.792501
H	0.197805	4.576272	1.100880
H	0.492403	1.951944	2.298488
H	2.934631	2.431944	-1.184898
H	2.506732	1.580350	3.655378
H	4.954224	2.035011	0.179753
H	4.749496	1.607643	2.610981

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	1.964053
F2	C24	1.323255
F3	C24	1.338076
O4	C8	1.401597
O4	C14	1.398624
O5	C17	1.375776
O5	C24	1.329058
O6	C21	1.364078
O6	C25	1.360517
C7	C8	1.533916
C7	C9	1.523641
C7	C11	1.533091
C7	C10	1.530868
C8	H32	1.099431
C8	H31	1.101727
C9	C13	1.389443
C9	C12	1.394491
C10	H33	1.091003
C10	H35	1.087856
C10	H34	1.091315
C11	H37	1.091030
C11	H38	1.090525
C11	H36	1.090071
C12	H39	1.081667
C12	C15	1.381328
C13	H40	1.080250
C13	C16	1.389822
C14	H42	1.099913
C14	C18	1.509789
C14	H41	1.093672
C15	H43	1.081580
C15	C17	1.385302
C16	H44	1.079283
C16	C17	1.384183
C18	C19	1.390548
C18	C20	1.388806
C19	H45	1.082405
C19	C21	1.384804
C20	C22	1.387910
C20	H46	1.083501
C21	C23	1.390271
C22	H47	1.082085
C22	C23	1.384482
C23	H48	1.082403
C25	C27	1.388748
C25	C26	1.389613
C26	C28	1.387255
C26	H49	1.082082
C27	C29	1.384432
C27	H50	1.082118
C28	C30	1.386430
C28	H51	1.082412
C29	C30	1.387343
C29	H52	1.081910
C30	H53	1.081385

Total SCF energy

	Value	Units
Total Energy	-3928.09008514	Eh
Nuclear Repulsion	3652.65872630	Eh
Electronic Energy	-7580.74881145	Eh
One Electron Energy	-12701.83785156	Eh
Two Electron Energy	5121.08904011	Eh
Potential Energy	-7846.93734132	Eh
Kinetic Energy	3918.84725617	Eh
Virial Ratio	2.00235856
Dispersion correction	-0.034708322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.08457	65.95429	-1.13028
y	39.48516	-39.22088	0.26428
z	39.27167	-38.36759	0.90407
μ [Debye]			3.73975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09008514	Eh
Final Single Point Energy	-3928.12479347
Nuclear Repulsion	3652.6587263	Eh
Dispersion correction	-0.034708322	Eh

Report data

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