Halfenprox_CONF170_gas

Title:	Halfenprox_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460228
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_CONF170_gas
Br	3.158337	-2.450276	-1.068825
F	3.394180	-3.225814	1.489202
F	2.744516	-1.190078	1.271990
O	-3.478194	0.920239	0.143560
O	1.347107	-2.892612	0.991202
O	0.729000	3.372221	1.379706
C	-3.583105	-1.061765	-1.208047
C	-4.242807	-0.220543	-0.106097
C	-2.232849	-1.552419	-0.697075
C	-3.430816	-0.231172	-2.487011
C	-4.538687	-2.219091	-1.511843
C	-2.079354	-2.814361	-0.127077
C	-1.108279	-0.730746	-0.717356
C	-3.866952	1.654104	1.268777
C	-0.870572	-3.232067	0.401371
C	0.110635	-1.118664	-0.179002
C	0.219164	-2.379889	0.384078
C	-2.881724	2.766820	1.493109
C	-1.522757	2.534165	1.317223
C	-3.314148	4.022674	1.899796
C	-0.615115	3.563015	1.521949
C	-2.395778	5.035486	2.132042
C	-1.042885	4.817273	1.932510
C	2.581780	-2.433651	0.804232
C	1.223801	2.740348	0.279438
C	2.423976	2.059460	0.438970
C	0.611957	2.797699	-0.968323
C	3.013415	1.439903	-0.651291
C	1.208011	2.161219	-2.047307
C	2.405995	1.478884	-1.898012
H	-5.262517	0.053824	-0.421673
H	-4.342756	-0.835024	0.802550
H	-4.410676	0.090526	-2.844622
H	-2.833346	0.666211	-2.344707
H	-2.966254	-0.824188	-3.275660
H	-5.460035	-1.837469	-1.953758
H	-4.822429	-2.779709	-0.619630
H	-4.098987	-2.919418	-2.222527
H	-2.909419	-3.505581	-0.087413
H	-1.157702	0.256885	-1.152065
H	-4.877726	2.070683	1.147780
H	-3.902149	1.005706	2.158164
H	-0.772390	-4.218972	0.833581
H	0.930692	-0.415762	-0.212682
H	-1.174269	1.553647	1.017662
H	-4.371916	4.214268	2.031312
H	-2.737528	6.011141	2.450829
H	-0.319458	5.605809	2.091531
H	2.890305	2.025332	1.414542
H	-0.317172	3.335453	-1.103544
H	3.947760	0.911214	-0.521411
H	0.728299	2.207853	-3.016211
H	2.861662	0.981740	-2.743090

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	1.959856
F2	C24	1.325406
F3	C24	1.338564
O4	C14	1.398501
O4	C8	1.395831
O5	C17	1.379761
O5	C24	1.330421
O6	C21	1.365020
O6	C25	1.361867
C7	C9	1.524803
C7	C10	1.532588
C7	C11	1.531285
C7	C8	1.535303
C8	H32	1.101461
C8	H31	1.102122
C9	C12	1.393182
C9	C13	1.392916
C10	H33	1.091559
C10	H35	1.090620
C10	H34	1.087436
C11	H36	1.090782
C11	H38	1.090351
C11	H37	1.091259
C12	H39	1.080910
C12	C15	1.383795
C13	H40	1.080199
C13	C16	1.387824
C14	C18	1.503042
C14	H41	1.099928
C14	H42	1.101212
C15	C17	1.383485
C15	H43	1.081863
C16	C17	1.385470
C16	H44	1.080601
C18	C20	1.389084
C18	C19	1.389912
C19	H45	1.082865
C19	C21	1.387177
C20	C22	1.386770
C20	H46	1.082995
C21	C23	1.387339
C22	H47	1.081814
C22	C23	1.384828
C23	H48	1.081861
C25	C26	1.389057
C25	C27	1.390881
C26	C28	1.385626
C26	H49	1.081836
C27	C29	1.387297
C27	H50	1.082010
C28	C30	1.387369
C28	H51	1.081379
C29	C30	1.386736
C29	H52	1.082161
C30	H53	1.081176

Total SCF energy

	Value	Units
Total Energy	-3928.09224878	Eh
Nuclear Repulsion	3594.18640638	Eh
Electronic Energy	-7522.27865516	Eh
One Electron Energy	-12584.46818857	Eh
Two Electron Energy	5062.18953341	Eh
Potential Energy	-7846.91811100	Eh
Kinetic Energy	3918.82586222	Eh
Virial Ratio	2.00236458
Dispersion correction	-0.032848238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.90080	76.32025	-1.58055
y	39.98888	-39.89919	0.08969
z	-0.94492	0.61506	-0.32986
μ [Debye]			4.11032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09224878	Eh
Final Single Point Energy	-3928.12509701
Nuclear Repulsion	3594.18640638	Eh
Dispersion correction	-0.032848238	Eh

Report data

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