Halfenprox_CONF100_gas

Title:	Halfenprox_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460219
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_CONF100_gas
Br	2.917821	-2.822770	-1.484300
F	2.321518	-3.799713	0.934591
F	3.996499	-2.443802	0.942603
O	-3.620448	0.957389	-0.889379
O	2.032414	-1.598084	0.847833
O	0.291864	3.018828	1.668663
C	-3.575517	-1.360959	-0.188041
C	-4.081641	0.062377	0.086788
C	-2.076942	-1.446295	0.085988
C	-3.876801	-1.772875	-1.633879
C	-4.378919	-2.279264	0.736534
C	-1.568033	-2.129309	1.186898
C	-1.157066	-0.818375	-0.757111
C	-3.984112	2.287490	-0.657265
C	-0.205668	-2.206131	1.434797
C	0.206276	-0.867549	-0.517017
C	0.672081	-1.580696	0.573201
C	-3.144396	2.978926	0.389924
C	-1.808709	2.631000	0.549501
C	-3.682844	4.007557	1.153144
C	-1.013956	3.332995	1.445179
C	-2.884673	4.693751	2.055833
C	-1.546616	4.368946	2.201156
C	2.776372	-2.636163	0.458961
C	1.115058	2.622025	0.657287
C	1.013742	3.111931	-0.640138
C	2.128889	1.735242	0.992976
C	1.927394	2.695255	-1.596455
C	3.045118	1.341192	0.031238
C	2.945370	1.810543	-1.270148
H	-5.183297	0.050775	0.084604
H	-3.764117	0.369395	1.093377
H	-4.948277	-1.709390	-1.833616
H	-3.372619	-1.149291	-2.368543
H	-3.566006	-2.804235	-1.804471
H	-4.051378	-3.315975	0.653472
H	-5.434438	-2.250322	0.463850
H	-4.308929	-1.985198	1.785509
H	-2.230567	-2.625804	1.881022
H	-1.501431	-0.264828	-1.618706
H	-3.861832	2.807770	-1.611601
H	-5.048411	2.370072	-0.391729
H	0.158966	-2.737842	2.303023
H	0.896254	-0.345006	-1.166144
H	-1.392372	1.809020	-0.018548
H	-4.727483	4.273630	1.044918
H	-3.306428	5.492713	2.651307
H	-0.914995	4.901840	2.899321
H	0.236432	3.816042	-0.906000
H	2.194467	1.359850	2.005469
H	1.845033	3.078667	-2.605136
H	3.831089	0.648947	0.300392
H	3.656323	1.493534	-2.020910

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	1.957318
F2	C24	1.336774
F3	C24	1.326508
O4	C8	1.402372
O4	C14	1.398319
O5	C24	1.335029
O5	C17	1.387887
O6	C25	1.363078
O6	C21	1.361548
C7	C8	1.535441
C7	C9	1.525812
C7	C10	1.533263
C7	C11	1.530875
C8	H32	1.099228
C8	H31	1.101719
C9	C12	1.391941
C9	C13	1.396879
C10	H33	1.091781
C10	H34	1.087560
C10	H35	1.090596
C11	H36	1.090391
C11	H37	1.090557
C11	H38	1.091660
C12	H39	1.080401
C12	C15	1.386865
C13	H40	1.080439
C13	C16	1.385195
C14	H42	1.100028
C14	H41	1.093801
C14	C18	1.509904
C15	C17	1.379841
C15	H43	1.081430
C16	H44	1.081890
C16	C17	1.383520
C18	C19	1.389452
C18	C20	1.389429
C19	H45	1.082436
C19	C21	1.388045
C20	H46	1.083411
C20	C22	1.386646
C21	C23	1.388676
C22	H47	1.082038
C22	C23	1.384563
C23	H48	1.081830
C25	C27	1.388137
C25	C26	1.390534
C26	C28	1.386694
C26	H49	1.081973
C27	H50	1.081833
C27	C29	1.385529
C28	C30	1.387612
C28	H51	1.082232
C29	H52	1.081387
C29	C30	1.387028
C30	H53	1.081477

Total SCF energy

	Value	Units
Total Energy	-3928.09233673	Eh
Nuclear Repulsion	3592.40933572	Eh
Electronic Energy	-7520.50167245	Eh
One Electron Energy	-12581.09553575	Eh
Two Electron Energy	5060.59386330	Eh
Potential Energy	-7846.92783018	Eh
Kinetic Energy	3918.83549345	Eh
Virial Ratio	2.00236214
Dispersion correction	-0.033246883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.19071	73.68262	-1.50809
y	45.49208	-45.11136	0.38072
z	12.27975	-12.38289	-0.10314
μ [Debye]			3.96220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09233673	Eh
Final Single Point Energy	-3928.12558362
Nuclear Repulsion	3592.40933572	Eh
Dispersion correction	-0.033246883	Eh

Report data

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