Halfenprox_CONF133_gas

Title:	Halfenprox_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412141
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_CONF133_gas
Br	1.646326	-0.471316	1.940813
F	3.603911	-2.199116	1.288786
F	1.845901	-3.132387	2.097127
O	-3.261532	0.508463	-0.431942
O	1.918798	-2.422827	-0.011998
O	1.248372	2.549259	0.429121
C	-3.398641	-1.433958	-1.803256
C	-4.030965	-0.636008	-0.655722
C	-1.968225	-1.757603	-1.388540
C	-3.464323	-0.608564	-3.089705
C	-4.218142	-2.710675	-2.017624
C	-1.727024	-2.663512	-0.356995
C	-0.866180	-1.117710	-1.945462
C	-3.455753	1.140999	0.797373
C	-0.452083	-2.910196	0.123210
C	0.418627	-1.340803	-1.474600
C	0.615375	-2.224857	-0.431995
C	-2.343067	2.125259	1.037145
C	-1.058871	1.863105	0.572660
C	-2.586709	3.281180	1.768892
C	-0.039808	2.771776	0.825684
C	-1.555052	4.165913	2.040035
C	-0.278171	3.923499	1.561410
C	2.278690	-2.182284	1.253128
C	1.547759	2.140373	-0.832402
C	0.734924	2.385398	-1.933397
C	2.769202	1.495948	-0.996798
C	1.150093	1.972256	-3.191395
C	3.172540	1.096687	-2.259697
C	2.364036	1.325095	-3.365398
H	-5.070533	-0.376657	-0.911261
H	-4.072369	-1.263909	0.247681
H	-2.999249	-1.138172	-3.922616
H	-4.506093	-0.427129	-3.359208
H	-2.983998	0.363562	-2.991164
H	-4.289000	-3.327138	-1.121268
H	-3.777296	-3.323338	-2.804094
H	-5.237480	-2.464798	-2.320869
H	-2.549050	-3.195252	0.104656
H	-0.988870	-0.405004	-2.747949
H	-4.424848	1.659648	0.838423
H	-3.464027	0.401531	1.613142
H	-0.307761	-3.629106	0.916647
H	1.258736	-0.814078	-1.907642
H	-0.856319	0.957190	0.015099
H	-3.586832	3.493572	2.126899
H	-1.748915	5.062721	2.613369
H	0.531565	4.614792	1.753504
H	-0.211180	2.897474	-1.820025
H	3.396039	1.315175	-0.134167
H	0.515372	2.171752	-4.045157
H	4.124074	0.594887	-2.376625
H	2.680263	1.008947	-4.350083

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	1.949412
F2	C24	1.325807
F3	C24	1.342511
O4	C14	1.396080
O4	C8	1.397111
O5	C17	1.383655
O5	C24	1.337134
O6	C25	1.359507
O6	C21	1.366083
C7	C8	1.534077
C7	C9	1.524082
C7	C10	1.529882
C7	C11	1.532169
C8	H32	1.100959
C8	H31	1.101483
C9	C13	1.390729
C9	C12	1.393892
C10	H33	1.091109
C10	H34	1.091254
C10	H35	1.088784
C11	H37	1.090062
C11	H38	1.091542
C11	H36	1.090184
C12	H39	1.082403
C12	C15	1.384530
C13	C16	1.386438
C13	H40	1.080272
C14	C18	1.504769
C14	H41	1.099921
C14	H42	1.101072
C15	H43	1.080372
C15	C17	1.384705
C16	H44	1.082011
C16	C17	1.381045
C18	C20	1.389593
C18	C19	1.390550
C19	C21	1.388594
C19	H45	1.082859
C20	C22	1.385853
C20	H46	1.083294
C21	C23	1.387291
C22	H47	1.081924
C22	C23	1.385017
C23	H48	1.081877
C25	C27	1.390767
C25	C26	1.390298
C26	C28	1.387664
C26	H49	1.081752
C27	C29	1.384559
C27	H50	1.081543
C28	C30	1.386633
C28	H51	1.082395
C29	C30	1.388677
C29	H52	1.082078
C30	H53	1.081459

Total SCF energy

	Value	Units
Total Energy	-3928.09268473	Eh
Nuclear Repulsion	3752.26446415	Eh
Electronic Energy	-7680.35714888	Eh
One Electron Energy	-12900.98105127	Eh
Two Electron Energy	5220.62390239	Eh
Potential Energy	-7846.92115788	Eh
Kinetic Energy	3918.82847314	Eh
Virial Ratio	2.00236403
Dispersion correction	-0.035205060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.47223	54.90619	-1.56604
y	13.31524	-13.24304	0.07220
z	-44.33157	43.83806	-0.49351
μ [Debye]			4.17757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09268473	Eh
Final Single Point Energy	-3928.12788979
Nuclear Repulsion	3752.26446415	Eh
Dispersion correction	-0.035205060	Eh

Report data

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