Halfenprox_CONF168_gas

Title:	Halfenprox_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460227
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_CONF168_gas
Br	3.050795	-2.813287	-0.820849
F	3.431165	-3.069224	1.825823
F	2.933269	-1.071076	1.219146
O	-3.499460	0.853304	-0.025492
O	1.382624	-2.651407	1.397257
O	0.632856	3.459186	1.011806
C	-3.506080	-1.244292	-1.179330
C	-4.240929	-0.315480	-0.202973
C	-2.167705	-1.630487	-0.558373
C	-3.320616	-0.541099	-2.528508
C	-4.405122	-2.463368	-1.405828
C	-1.044270	-0.817783	-0.687382
C	-2.029340	-2.777694	0.219818
C	-3.943148	1.690478	1.002065
C	0.161503	-1.108306	-0.065264
C	-0.832296	-3.099863	0.835530
C	0.259083	-2.261256	0.695601
C	-2.971641	2.827118	1.156930
C	-1.609683	2.596364	1.007750
C	-3.419321	4.104895	1.468205
C	-0.713590	3.646925	1.138174
C	-2.512168	5.141036	1.630254
C	-1.155802	4.923470	1.452825
C	2.631777	-2.363674	1.037930
C	1.136568	2.750118	-0.035893
C	0.514572	2.680959	-1.278238
C	2.357349	2.119366	0.169298
C	1.120359	1.970091	-2.303897
C	2.955397	1.423214	-0.868969
C	2.337328	1.334874	-2.107842
H	-5.243434	-0.088185	-0.600754
H	-4.386697	-0.840152	0.754369
H	-2.777139	-1.180643	-3.225306
H	-4.293304	-0.317447	-2.970763
H	-2.784269	0.401625	-2.447673
H	-3.903775	-3.214115	-2.017350
H	-5.315754	-2.166618	-1.928415
H	-4.715828	-2.941636	-0.475628
H	-1.084418	0.085956	-1.277541
H	-2.862353	-3.452733	0.357027
H	-4.948622	2.085538	0.794275
H	-4.016460	1.133158	1.949129
H	0.985154	-0.419674	-0.189419
H	-0.744308	-4.000795	1.427927
H	-1.250041	1.600328	0.783033
H	-4.479792	4.295368	1.578463
H	-2.865428	6.134003	1.874220
H	-0.441870	5.729819	1.555044
H	-0.430254	3.178777	-1.451856
H	2.831827	2.182252	1.139454
H	0.631816	1.919744	-3.268244
H	3.904303	0.932051	-0.702236
H	2.800018	0.777742	-2.910611

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	1.957751
F2	C24	1.325744
F3	C24	1.339607
O4	C14	1.397710
O4	C8	1.395468
O5	C17	1.380899
O5	C24	1.331274
O6	C25	1.361681
O6	C21	1.365332
C7	C8	1.534916
C7	C9	1.525117
C7	C10	1.532697
C7	C11	1.531576
C8	H31	1.102229
C8	H32	1.101378
C9	C13	1.393130
C9	C12	1.392565
C10	H33	1.090831
C10	H34	1.091665
C10	H35	1.087626
C11	H36	1.090380
C11	H37	1.091058
C11	H38	1.091124
C12	H39	1.080113
C12	C15	1.387560
C13	H40	1.080932
C13	C16	1.384127
C14	C18	1.503250
C14	H41	1.100103
C14	H42	1.101322
C15	C17	1.384822
C15	H43	1.080754
C16	C17	1.383456
C16	H44	1.081829
C18	C20	1.389253
C18	C19	1.389400
C19	H45	1.082556
C19	C21	1.386965
C20	C22	1.386641
C20	H46	1.083068
C21	C23	1.387128
C22	C23	1.385115
C22	H47	1.081802
C23	H48	1.081825
C25	C27	1.389337
C25	C26	1.391073
C26	C28	1.387187
C26	H49	1.081971
C27	H50	1.081798
C27	C29	1.385744
C28	C30	1.386705
C28	H51	1.082208
C29	H52	1.081417
C29	C30	1.387307
C30	H53	1.081164

Total SCF energy

	Value	Units
Total Energy	-3928.09206203	Eh
Nuclear Repulsion	3590.48826424	Eh
Electronic Energy	-7518.58032627	Eh
One Electron Energy	-12577.10836758	Eh
Two Electron Energy	5058.52804131	Eh
Potential Energy	-7846.91900019	Eh
Kinetic Energy	3918.82693816	Eh
Virial Ratio	2.00236426
Dispersion correction	-0.032819048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.87671	75.26434	-1.61237
y	42.00075	-41.95194	0.04881
z	-5.76863	5.38301	-0.38562
μ [Debye]			4.21574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09206203	Eh
Final Single Point Energy	-3928.12488108
Nuclear Repulsion	3590.48826424	Eh
Dispersion correction	-0.032819048	Eh

Report data

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