Halfenprox_CONF156_gas

Title:	Halfenprox_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412139
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_CONF156_gas
Br	1.431267	-0.134039	-2.336373
F	3.061242	-2.250849	-2.650920
F	3.216843	-1.312418	-0.726662
O	-3.320826	0.509452	0.615912
O	1.532142	-2.676239	-1.213788
O	1.144995	2.671262	0.027806
C	-3.295870	-1.646128	1.630872
C	-4.073211	-0.659955	0.749197
C	-1.973062	-1.941335	0.932709
C	-4.129935	-2.923497	1.779969
C	-3.103368	-1.036302	3.020066
C	-0.743449	-1.531501	1.436784
C	-1.971732	-2.602692	-0.295760
C	-3.514866	1.243755	-0.558413
C	0.444838	-1.752650	0.750988
C	-0.803960	-2.825598	-1.000286
C	0.399798	-2.390141	-0.474360
C	-2.435949	2.286927	-0.651075
C	-1.137841	1.964201	-0.271406
C	-2.718981	3.563913	-1.118649
C	-0.146279	2.932361	-0.325752
C	-1.710925	4.512692	-1.205969
C	-0.423526	4.208738	-0.797181
C	2.349369	-1.719316	-1.665768
C	1.444197	1.957110	1.145804
C	0.617678	1.891765	2.262609
C	2.678730	1.319197	1.153189
C	1.031154	1.171104	3.373631
C	3.080411	0.609872	2.273060
C	2.257176	0.522577	3.387451
H	-4.268758	-1.119209	-0.231015
H	-5.054672	-0.450277	1.201426
H	-3.602955	-3.660027	2.386890
H	-5.079636	-2.706104	2.272412
H	-4.361414	-3.392395	0.822957
H	-2.555475	-1.714148	3.676722
H	-4.075356	-0.850847	3.480290
H	-2.572756	-0.085629	2.990135
H	-0.681119	-1.013092	2.382449
H	-2.901092	-2.946113	-0.732407
H	-3.467539	0.582022	-1.436887
H	-4.502623	1.726221	-0.581598
H	1.377419	-1.414950	1.183189
H	-0.822196	-3.330416	-1.957041
H	-0.907996	0.965484	0.079397
H	-3.730390	3.823668	-1.406770
H	-1.934127	5.506650	-1.571170
H	0.365283	4.948205	-0.837383
H	-0.339039	2.396266	2.275378
H	3.315166	1.387577	0.281656
H	0.385464	1.127665	4.241473
H	4.043658	0.116738	2.269890
H	2.572492	-0.034851	4.259060

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	1.950827
F2	C24	1.326580
F3	C24	1.341640
O4	C14	1.398532
O4	C8	1.396911
O5	C17	1.382320
O5	C24	1.337104
O6	C25	1.359946
O6	C21	1.364025
C7	C11	1.529315
C7	C10	1.532829
C7	C8	1.534323
C7	C9	1.524598
C8	H32	1.100791
C8	H31	1.099986
C9	C13	1.395181
C9	C12	1.390685
C10	H33	1.090201
C10	H34	1.091646
C10	H35	1.090559
C11	H36	1.091265
C11	H37	1.091311
C11	H38	1.089139
C12	H39	1.080238
C12	C15	1.389694
C13	H40	1.082732
C13	C16	1.381932
C14	H42	1.099534
C14	C18	1.503614
C14	H41	1.100839
C15	C17	1.381992
C15	H43	1.081918
C16	H44	1.081921
C16	C17	1.383927
C18	C20	1.389038
C18	C19	1.390462
C19	H45	1.083202
C19	C21	1.386897
C20	H46	1.083252
C20	C22	1.387077
C21	C23	1.388614
C22	H47	1.082194
C22	C23	1.384519
C23	H48	1.081965
C25	C27	1.389626
C25	C26	1.390919
C26	C28	1.387330
C26	H49	1.081662
C27	C29	1.385136
C27	H50	1.081340
C28	C30	1.387050
C28	H51	1.082567
C29	C30	1.388238
C29	H52	1.082144
C30	H53	1.081597

Total SCF energy

	Value	Units
Total Energy	-3928.09130247	Eh
Nuclear Repulsion	3754.03780930	Eh
Electronic Energy	-7682.12911176	Eh
One Electron Energy	-12904.46361257	Eh
Two Electron Energy	5222.33450081	Eh
Potential Energy	-7846.91195994	Eh
Kinetic Energy	3918.82065747	Eh
Virial Ratio	2.00236567
Dispersion correction	-0.035878850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.84421	53.31122	-1.53299
y	4.08471	-4.22319	-0.13848
z	49.37254	-48.88271	0.48983
μ [Debye]			4.10574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09130247	Eh
Final Single Point Energy	-3928.12718132
Nuclear Repulsion	3754.0378093	Eh
Dispersion correction	-0.035878850	Eh

Report data

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