Halfenprox_CONF570_octanol

Title:	Halfenprox_CONF570_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460358
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_CONF570_octanol
Br	2.754471	-2.622831	1.775550
F	2.945449	-2.416615	-0.885419
F	3.459196	-4.369425	-0.146646
O	-4.072987	1.377130	1.008646
O	1.381618	-3.878707	-0.287405
O	0.220830	4.564125	-1.043494
C	-3.411526	-0.874010	0.452156
C	-2.957429	0.528485	0.877799
C	-2.135649	-1.689907	0.268343
C	-4.180834	-0.804793	-0.873986
C	-4.333037	-1.466438	1.517716
C	-1.254385	-1.375857	-0.769127
C	-1.787798	-2.745813	1.106618
C	-3.734668	2.729680	1.225126
C	-0.075535	-2.075413	-0.968324
C	-0.608912	-3.456751	0.928035
C	0.240148	-3.108368	-0.102725
C	-3.065371	3.341474	0.021967
C	-1.724998	3.697391	0.069886
C	-3.770095	3.485554	-1.171926
C	-1.092959	4.182522	-1.069001
C	-3.136291	3.988929	-2.295953
C	-1.790474	4.331846	-2.255884
C	2.587785	-3.374899	-0.022067
C	1.151214	3.727634	-0.489892
C	2.198518	4.318776	0.203627
C	1.098304	2.347351	-0.650365
C	3.201146	3.521668	0.736681
C	2.103893	1.562851	-0.104019
C	3.157469	2.141774	0.590830
H	-2.407428	0.467259	1.829058
H	-2.255974	0.921057	0.131245
H	-4.406224	-1.807153	-1.241679
H	-5.129312	-0.282358	-0.748289
H	-3.624674	-0.282269	-1.653183
H	-3.866223	-1.496757	2.503230
H	-4.642384	-2.479962	1.259172
H	-5.238909	-0.869096	1.609627
H	-1.484802	-0.572682	-1.456860
H	-2.433172	-3.039682	1.922038
H	-4.672858	3.244851	1.442137
H	-3.091137	2.839071	2.107714
H	0.567029	-1.821258	-1.800307
H	-0.362126	-4.278824	1.587838
H	-1.172643	3.585277	0.996369
H	-4.816123	3.207771	-1.221716
H	-3.686396	4.105534	-3.220865
H	-1.288526	4.711348	-3.137104
H	2.227963	5.395022	0.320579
H	0.290272	1.881337	-1.200660
H	4.016811	3.986243	1.275942
H	2.064396	0.488918	-0.235081
H	3.938498	1.522806	1.012660

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	1.955714
F2	C24	1.338510
F3	C24	1.328141
O4	C8	1.407760
O4	C14	1.410927
O5	C24	1.333816
O5	C17	1.389418
O6	C21	1.368325
O6	C25	1.368140
C7	C8	1.534395
C7	C9	1.525561
C7	C10	1.534692
C7	C11	1.528258
C8	H32	1.097039
C8	H31	1.100520
C9	C13	1.392352
C9	C12	1.396996
C10	H35	1.090639
C10	H34	1.090114
C10	H33	1.091203
C11	H36	1.090904
C11	H38	1.088976
C11	H37	1.090766
C12	H39	1.082201
C12	C15	1.385188
C13	H40	1.080637
C13	C16	1.388199
C14	H42	1.097752
C14	H41	1.092106
C14	C18	1.506599
C15	H43	1.081517
C15	C17	1.384165
C16	C17	1.380123
C16	H44	1.082611
C18	C19	1.387650
C18	C20	1.393835
C19	C21	1.389924
C19	H45	1.084452
C20	C22	1.385110
C20	H46	1.083428
C21	C23	1.384744
C22	C23	1.389396
C22	H47	1.082439
C23	H48	1.082831
C25	C26	1.388259
C25	C27	1.390587
C26	H49	1.082982
C26	C28	1.387368
C27	C29	1.387495
C27	H50	1.083009
C28	C30	1.388268
C28	H51	1.082563
C29	C30	1.388521
C29	H52	1.082622
C30	H53	1.082159

Solvation input


CPCM Dielectric	-0.02206301Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11482285	Eh
Nuclear Repulsion	3475.44663467	Eh
Electronic Energy	-7403.56145752	Eh
One Electron Energy	-12346.89971840	Eh
Two Electron Energy	4943.33826088	Eh
Potential Energy	-7846.91228693	Eh
Kinetic Energy	3918.79746408	Eh
Virial Ratio	2.00237761
Dispersion correction	-0.030102235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.02336	69.03767	-0.98569
y	49.12593	-48.87013	0.25580
z	-15.46758	15.76566	0.29809
μ [Debye]			2.69704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11482285	Eh
Final Single Point Energy	-3928.14492508
CPCM Dielectric	-0.02206301	Eh
Nuclear Repulsion	3475.44663467	Eh
Dispersion correction	-0.030102235	Eh

Report data

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