Tralomethrin_CONF96_octanol

Title:	Tralomethrin_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407622
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF96_octanol
Br	3.585357	-1.187311	1.939690
Br	2.068438	-3.583587	-0.080967
Br	1.272499	-1.314257	-2.096082
Br	4.280039	-1.742760	-1.359307
O	-2.083264	0.410069	-0.641378
O	-1.943584	-1.216462	0.885227
O	-5.677583	4.042376	0.838463
N	-3.874635	0.699539	-3.402239
C	0.489491	0.472721	1.923995
C	0.955863	-0.681891	1.097718
C	-0.088751	0.253302	0.535061
C	2.326790	-0.757757	0.494072
C	1.336778	1.714748	2.067819
C	-0.311755	0.165818	3.164713
C	-1.444175	-0.282293	0.313618
C	2.479720	-1.782046	-0.644553
C	-3.430673	0.028612	-0.917516
C	-4.389028	0.707162	0.029139
C	-3.666876	0.416106	-2.309120
C	-4.567388	2.085211	-0.044519
C	-5.042893	-0.042365	0.995629
C	-5.406582	2.709194	0.867051
C	-5.884164	0.596158	1.896776
C	-6.063596	1.966864	1.843355
C	-4.785028	4.927991	0.291251
C	-5.271904	5.835877	-0.636510
C	-3.456482	4.964430	0.695807
C	-4.417910	6.795981	-1.161762
C	-2.611252	5.920443	0.152558
C	-3.085936	6.838380	-0.775626
H	0.564658	-1.637828	1.431313
H	0.235546	0.982295	-0.198450
H	2.642579	0.212868	0.102064
H	1.887737	1.970749	1.162687
H	0.699811	2.568331	2.305939
H	2.054912	1.604280	2.881304
H	0.362176	0.101714	4.020776
H	-1.030578	0.961004	3.369979
H	-0.853823	-0.774901	3.107686
H	-3.550597	-1.057444	-0.861873
H	-4.064646	2.660723	-0.813197
H	-4.899080	-1.113483	1.047442
H	-6.397411	0.020774	2.655778
H	-6.716246	2.466025	2.548610
H	-6.311166	5.795841	-0.937910
H	-3.081669	4.260049	1.428299
H	-4.799018	7.509326	-1.881081
H	-1.575289	5.949789	0.464604
H	-2.421904	7.584767	-1.191455

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	C12	1.964260
Br2	C16	1.931924
Br3	C16	1.945031
Br4	C16	1.937412
O5	C15	1.341573
O5	C17	1.427331
O6	C15	1.203669
O7	C25	1.371280
O7	C22	1.360747
N8	C19	1.148219
C9	C14	1.508498
C9	C13	1.510368
C9	C11	1.520410
C9	C10	1.494445
C10	H31	1.085423
C10	C12	1.499862
C10	C11	1.510757
C11	H32	1.083807
C11	C15	1.474135
C12	C16	1.539163
C12	H33	1.093392
C13	H34	1.090118
C13	H35	1.091344
C13	H36	1.090723
C14	H38	1.091403
C14	H37	1.091392
C14	H39	1.087218
C17	C19	1.463730
C17	H40	1.094073
C17	C18	1.508320
C18	C21	1.386879
C18	C20	1.391494
C20	H41	1.083895
C20	C22	1.387286
C21	C23	1.388350
C21	H42	1.081971
C22	C24	1.391363
C23	C24	1.383432
C23	H43	1.081930
C24	H44	1.082820
C25	C27	1.389254
C25	C26	1.386379
C26	H45	1.082825
C26	C28	1.388162
C27	C29	1.386901
C27	H46	1.083135
C28	H47	1.082370
C28	C30	1.387463
C29	C30	1.389050
C29	H48	1.082337
C30	H49	1.082102

Solvation input


CPCM Dielectric	-0.02966488Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14580336	Eh
Nuclear Repulsion	5532.57851403	Eh
Electronic Energy	-16959.72431739	Eh
One Electron Energy	-26895.62942575	Eh
Two Electron Energy	9935.90510835	Eh
Potential Energy	-22834.80811150	Eh
Kinetic Energy	11407.66230814	Eh
Virial Ratio	2.00170793
Dispersion correction	-0.029366311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-139.98777	140.29710	0.30933
y	110.06719	-108.86432	1.20287
z	33.65418	-31.98947	1.66472
μ [Debye]			5.27927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14580336	Eh
Final Single Point Energy	-11427.17516967
CPCM Dielectric	-0.02966488	Eh
Nuclear Repulsion	5532.57851403	Eh
Dispersion correction	-0.029366311	Eh

Report data

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