Halfenprox_CONF48_gas

Title:	Halfenprox_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460246
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_CONF48_gas
Br	1.813051	-1.262512	2.121492
F	3.180001	-1.615427	-0.156959
F	3.305518	-3.292768	1.172749
O	-4.014054	0.234646	0.528723
O	1.509571	-3.071337	0.032698
O	1.040682	3.182491	0.587980
C	-3.519888	-0.937344	-1.596148
C	-3.791785	0.382311	-0.848853
C	-2.176126	-1.518699	-1.175296
C	-3.491018	-0.614564	-3.096439
C	-4.679781	-1.897614	-1.337323
C	-2.058369	-2.728295	-0.497983
C	-0.996670	-0.822767	-1.442111
C	-2.895448	0.359200	1.376371
C	-0.825247	-3.212985	-0.089153
C	0.247715	-1.291059	-1.054090
C	0.320328	-2.491798	-0.365897
C	-2.238269	1.712443	1.286945
C	-0.892008	1.814798	0.972852
C	-2.979259	2.872297	1.504305
C	-0.290142	3.064351	0.876158
C	-2.368355	4.111153	1.423197
C	-1.020733	4.217607	1.102207
C	2.469867	-2.396366	0.667779
C	1.539082	2.514465	-0.490448
C	2.808647	1.966968	-0.371784
C	0.840870	2.415498	-1.689435
C	3.385748	1.330758	-1.459363
C	1.427089	1.768572	-2.766833
C	2.698625	1.222681	-2.659655
H	-2.988900	1.102311	-1.055163
H	-4.708611	0.815713	-1.262338
H	-2.737070	0.131359	-3.350637
H	-3.276459	-1.509548	-3.680870
H	-4.456684	-0.225182	-3.424594
H	-4.803395	-2.126967	-0.279889
H	-4.552807	-2.834818	-1.881830
H	-5.613734	-1.448208	-1.678551
H	-2.936857	-3.311556	-0.262275
H	-1.027775	0.125459	-1.963259
H	-3.284457	0.204565	2.385623
H	-2.149139	-0.422995	1.201240
H	-0.753507	-4.150506	0.446068
H	1.128717	-0.713240	-1.299139
H	-0.308633	0.917362	0.800567
H	-4.033982	2.800933	1.737901
H	-2.944060	5.009939	1.601159
H	-0.539185	5.183620	1.027240
H	3.335693	2.044322	0.569742
H	-0.145527	2.851540	-1.786018
H	4.376467	0.907771	-1.361916
H	0.885624	1.698571	-3.701558
H	3.149629	0.720042	-3.504373

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	1.957119
F2	C24	1.339533
F3	C24	1.325460
O4	C14	1.409007
O4	C8	1.403184
O5	C24	1.334572
O5	C17	1.381681
O6	C21	1.366783
O6	C25	1.362963
C7	C9	1.523413
C7	C11	1.527894
C7	C10	1.534892
C7	C8	1.540736
C8	H31	1.097993
C8	H32	1.095161
C9	C13	1.395216
C9	C12	1.391309
C10	H33	1.090622
C10	H34	1.090225
C10	H35	1.091703
C11	H36	1.089059
C11	H38	1.091178
C11	H37	1.091312
C12	H39	1.080506
C12	C15	1.386599
C13	C16	1.385046
C13	H40	1.082449
C14	H41	1.092625
C14	C18	1.507033
C14	H42	1.095206
C15	H43	1.081921
C15	C17	1.381680
C16	H44	1.081706
C16	C17	1.385877
C18	C20	1.393403
C18	C19	1.386200
C19	C21	1.390315
C19	H45	1.084159
C20	C22	1.383671
C20	H46	1.082636
C21	C23	1.383785
C22	H47	1.082092
C22	C23	1.389407
C23	H48	1.081984
C25	C26	1.387670
C25	C27	1.390994
C26	H49	1.081773
C26	C28	1.385870
C27	C29	1.386706
C27	H50	1.082793
C28	C30	1.387271
C28	H51	1.081637
C29	C30	1.387908
C29	H52	1.082495
C30	H53	1.081480

Total SCF energy

	Value	Units
Total Energy	-3928.09062281	Eh
Nuclear Repulsion	3718.13820636	Eh
Electronic Energy	-7646.22882917	Eh
One Electron Energy	-12831.94865975	Eh
Two Electron Energy	5185.71983058	Eh
Potential Energy	-7846.92167681	Eh
Kinetic Energy	3918.83105400	Eh
Virial Ratio	2.00236284
Dispersion correction	-0.036499462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.52370	57.75323	-0.77047
y	24.41142	-24.26842	0.14300
z	-41.06121	40.34815	-0.71307
μ [Debye]			2.69304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09062281	Eh
Final Single Point Energy	-3928.12712227
Nuclear Repulsion	3718.13820636	Eh
Dispersion correction	-0.036499462	Eh

Report data

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