Halfenprox_CONF392_gas

Title:	Halfenprox_CONF392_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418937
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_CONF392_gas
Br	1.011119	-2.837285	2.754032
F	1.840652	-3.576105	0.322740
F	1.619553	-5.230258	1.682724
O	-2.671560	1.214536	0.102391
O	-0.157102	-4.429614	0.801712
O	2.560637	3.314472	-1.897462
C	-3.745890	-0.477694	-1.197964
C	-2.997982	0.859341	-1.212672
C	-2.802714	-1.542151	-0.650945
C	-4.151289	-0.817841	-2.637185
C	-5.022484	-0.339506	-0.367204
C	-1.677159	-1.915315	-1.384256
C	-2.993158	-2.153353	0.583256
C	-1.761218	2.272136	0.206530
C	-0.777203	-2.857956	-0.919934
C	-2.101500	-3.097189	1.071023
C	-0.996192	-3.438071	0.317220
C	-0.351560	1.891284	-0.176068
C	0.440476	2.795661	-0.870430
C	0.170404	0.652844	0.184670
C	1.755906	2.474676	-1.184301
C	1.476677	0.334415	-0.150876
C	2.279449	1.241049	-0.826927
C	1.052283	-4.109734	1.267348
C	2.432910	4.664211	-1.738783
C	2.429734	5.252781	-0.479384
C	2.355553	5.446812	-2.881409
C	2.343675	6.631723	-0.374090
C	2.279271	6.826880	-2.762138
C	2.267011	7.424607	-1.511158
H	-2.097678	0.770160	-1.837138
H	-3.633595	1.631011	-1.676225
H	-3.300964	-0.857048	-3.318430
H	-4.649680	-1.786555	-2.677952
H	-4.844589	-0.070289	-3.026774
H	-5.583339	-1.275489	-0.344920
H	-5.670765	0.417716	-0.811074
H	-4.825708	-0.032441	0.658633
H	-1.478011	-1.460978	-2.345966
H	-3.846690	-1.897976	1.194306
H	-2.083308	3.140532	-0.387616
H	-1.781540	2.585484	1.253861
H	0.072719	-3.137369	-1.526191
H	-2.266258	-3.564437	2.032660
H	0.027161	3.751731	-1.171244
H	-0.439566	-0.063753	0.719238
H	1.878420	-0.631622	0.125991
H	3.302473	0.998902	-1.083096
H	2.497362	4.638636	0.409752
H	2.361714	4.972341	-3.853905
H	2.343376	7.089634	0.606292
H	2.221627	7.435577	-3.655124
H	2.202639	8.500634	-1.421464

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	1.957307
F2	C24	1.341108
F3	C24	1.322840
O4	C14	1.399316
O4	C8	1.400752
O5	C24	1.334823
O5	C17	1.386348
O6	C25	1.365023
O6	C21	1.364349
C7	C11	1.529363
C7	C8	1.532072
C7	C9	1.523771
C7	C10	1.533429
C8	H31	1.099299
C8	H32	1.101980
C9	C13	1.390356
C9	C12	1.394228
C10	H33	1.090268
C10	H34	1.090166
C10	H35	1.091457
C11	H38	1.088738
C11	H37	1.091180
C11	H36	1.091384
C12	H39	1.082113
C12	C15	1.383506
C13	H40	1.080332
C13	C16	1.387010
C14	C18	1.509492
C14	H42	1.093390
C14	H41	1.100392
C15	C17	1.383850
C15	H43	1.080734
C16	H44	1.081763
C16	C17	1.380625
C18	C19	1.388293
C18	C20	1.391514
C19	C21	1.389929
C19	H45	1.084153
C20	C22	1.385762
C20	H46	1.082284
C21	C23	1.386957
C22	H47	1.082257
C22	C23	1.386893
C23	H48	1.082052
C25	C27	1.387099
C25	C26	1.390148
C26	C28	1.385631
C26	H49	1.082733
C27	H50	1.082086
C27	C29	1.387311
C28	H51	1.082050
C28	C30	1.388332
C29	C30	1.386499
C29	H52	1.082247
C30	H53	1.081676

Total SCF energy

	Value	Units
Total Energy	-3928.09355449	Eh
Nuclear Repulsion	3446.00711976	Eh
Electronic Energy	-7374.10067425	Eh
One Electron Energy	-12288.03274931	Eh
Two Electron Energy	4913.93207506	Eh
Potential Energy	-7846.93185713	Eh
Kinetic Energy	3918.83830264	Eh
Virial Ratio	2.00236173
Dispersion correction	-0.030286917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.69614	39.69279	-1.00334
y	64.27074	-63.28231	0.98843
z	-48.37435	47.87641	-0.49794
μ [Debye]			3.79711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09355449	Eh
Final Single Point Energy	-3928.12384141
Nuclear Repulsion	3446.00711976	Eh
Dispersion correction	-0.030286917	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License