Halfenprox_CONF50_gas

Title:	Halfenprox_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460249
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_CONF50_gas
Br	1.508535	-0.236211	-2.597254
F	3.115282	-2.388972	-2.660179
F	3.148917	-1.341211	-0.790343
O	-4.027154	0.196469	-0.229370
O	1.477576	-2.706245	-1.321046
O	0.897119	3.303690	0.269845
C	-3.351084	-1.491652	1.449032
C	-3.710865	-0.029431	1.118764
C	-2.050777	-1.867213	0.751820
C	-4.515000	-2.394378	1.041161
C	-3.180603	-1.590380	2.970182
C	-0.854417	-1.251321	1.119067
C	-1.998511	-2.774756	-0.301425
C	-2.985443	0.623252	-1.077704
C	0.340663	-1.496384	0.463669
C	-0.818041	-3.025721	-0.983498
C	0.342646	-2.378007	-0.605425
C	-2.371559	1.932964	-0.653031
C	-1.015595	2.002703	-0.372532
C	-3.154128	3.078962	-0.529603
C	-0.442572	3.206579	0.020378
C	-2.573465	4.276751	-0.150360
C	-1.215306	4.349366	0.132863
C	2.345726	-1.793163	-1.761647
C	1.490504	2.350630	1.043804
C	0.910263	1.897987	2.224115
C	2.730912	1.875119	0.644321
C	1.585565	0.971528	3.003511
C	3.399469	0.955311	1.437775
C	2.830731	0.494871	2.615955
H	-4.605638	0.232945	1.693595
H	-2.912191	0.639426	1.465848
H	-4.306535	-3.441777	1.265785
H	-5.411268	-2.114682	1.597370
H	-4.757421	-2.310029	-0.017359
H	-2.901146	-2.602339	3.264118
H	-4.115016	-1.342240	3.477034
H	-2.416346	-0.913597	3.353913
H	-0.834454	-0.535611	1.930716
H	-2.892332	-3.286499	-0.628059
H	-2.196963	-0.129312	-1.183927
H	-3.448471	0.735060	-2.061013
H	1.237976	-0.994213	0.799927
H	-0.800175	-3.719165	-1.813782
H	-0.402741	1.113894	-0.464238
H	-4.215816	3.031205	-0.736288
H	-3.180879	5.168251	-0.065254
H	-0.756879	5.281723	0.434907
H	-0.054008	2.277634	2.538290
H	3.164804	2.228805	-0.281296
H	1.137193	0.626721	3.926343
H	4.368358	0.589981	1.125197
H	3.353126	-0.226801	3.228937

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	1.955307
F2	C24	1.324600
F3	C24	1.338958
O4	C8	1.403045
O4	C14	1.409601
O5	C24	1.334741
O5	C17	1.381275
O6	C25	1.363613
O6	C21	1.366176
C7	C8	1.541626
C7	C11	1.533854
C7	C10	1.528389
C7	C9	1.522481
C8	H32	1.098052
C8	H31	1.095395
C9	C12	1.394801
C9	C13	1.391291
C10	H33	1.091310
C10	H35	1.089196
C10	H34	1.091281
C11	H38	1.090584
C11	H36	1.090209
C11	H37	1.091604
C12	C15	1.384853
C12	H39	1.082319
C13	H40	1.080503
C13	C16	1.386260
C14	C18	1.507497
C14	H42	1.092608
C14	H41	1.095142
C15	H43	1.081858
C15	C17	1.385722
C16	H44	1.081922
C16	C17	1.381907
C18	C19	1.386428
C18	C20	1.393183
C19	C21	1.389982
C19	H45	1.083504
C20	H46	1.082673
C20	C22	1.384086
C21	C23	1.384100
C22	C23	1.389275
C22	H47	1.082112
C23	H48	1.081978
C25	C26	1.390935
C25	C27	1.387195
C26	H49	1.082893
C26	C28	1.386296
C27	H50	1.081722
C27	C29	1.386573
C28	H51	1.082381
C28	C30	1.388467
C29	H52	1.081627
C29	C30	1.386930
C30	H53	1.081413

Total SCF energy

	Value	Units
Total Energy	-3928.09015752	Eh
Nuclear Repulsion	3738.51292429	Eh
Electronic Energy	-7666.60308181	Eh
One Electron Energy	-12872.68972654	Eh
Two Electron Energy	5206.08664473	Eh
Potential Energy	-7846.92994586	Eh
Kinetic Energy	3918.83978834	Eh
Virial Ratio	2.00236049
Dispersion correction	-0.036980489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.54300	52.87875	-0.66425
y	5.54623	-5.68695	-0.14072
z	51.08541	-50.28547	0.79994
μ [Debye]			2.66699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09015752	Eh
Final Single Point Energy	-3928.12713801
Nuclear Repulsion	3738.51292429	Eh
Dispersion correction	-0.036980489	Eh

Report data

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