Tralomethrin_CONF85_octanol

Title:	Tralomethrin_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443597
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_CONF85_octanol
Br	3.615646	-1.759335	-1.368460
Br	3.355611	0.638142	1.129120
Br	1.197944	-1.145914	2.553143
Br	4.046119	-2.300431	2.002170
O	-2.410434	-0.634361	0.617013
O	-1.186790	0.999874	-0.298103
O	-5.167754	2.755173	-2.951776
N	-4.584918	-0.621957	3.094831
C	0.146704	-1.461173	-1.766246
C	1.024235	-0.917551	-0.684650
C	-0.409046	-1.261536	-0.365348
C	2.143617	-1.704012	-0.070296
C	0.260380	-2.900918	-2.206839
C	-0.227884	-0.530256	-2.892628
C	-1.335767	-0.164971	-0.033958
C	2.660326	-1.158803	1.271900
C	-3.435912	0.304515	0.939996
C	-4.409854	0.449111	-0.203345
C	-4.079469	-0.227864	2.142066
C	-4.339803	1.582378	-1.003831
C	-5.316597	-0.565057	-0.487210
C	-5.200881	1.703944	-2.087815
C	-6.163371	-0.432417	-1.576296
C	-6.115179	0.698551	-2.375093
C	-4.738438	3.994164	-2.556185
C	-3.920889	4.686400	-3.437981
C	-5.148546	4.575205	-1.362389
C	-3.509704	5.973004	-3.120691
C	-4.715676	5.855992	-1.050966
C	-3.897274	6.560070	-1.924300
H	1.222821	0.145298	-0.779326
H	-0.593445	-2.185680	0.170362
H	1.849132	-2.743670	0.095286
H	1.015958	-3.009849	-2.985786
H	0.511138	-3.584709	-1.395822
H	-0.691629	-3.233843	-2.623784
H	0.502720	-0.624889	-3.697812
H	-1.206017	-0.790612	-3.300994
H	-0.251333	0.516638	-2.598319
H	-3.009578	1.276065	1.207238
H	-3.616113	2.355058	-0.779169
H	-5.372805	-1.450643	0.133935
H	-6.876614	-1.213592	-1.803232
H	-6.780819	0.803486	-3.222585
H	-3.615862	4.222662	-4.367830
H	-5.799374	4.043181	-0.679713
H	-2.876589	6.513584	-3.812442
H	-5.029503	6.307151	-0.118486
H	-3.567906	7.560317	-1.675767

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	1.963456
Br2	C16	1.932050
Br3	C16	1.944302
Br4	C16	1.938306
O5	C15	1.341268
O5	C17	1.427379
O6	C15	1.203674
O7	C25	1.369636
O7	C22	1.361106
N8	C19	1.148281
C9	C11	1.520272
C9	C13	1.509937
C9	C14	1.508529
C9	C10	1.495137
C10	H31	1.085379
C10	C11	1.508169
C10	C12	1.499656
C11	H32	1.083988
C11	C15	1.473461
C12	C16	1.538093
C12	H33	1.093173
C13	H35	1.090045
C13	H36	1.091331
C13	H34	1.090652
C14	H39	1.087729
C14	H37	1.091356
C14	H38	1.091463
C17	H40	1.094115
C17	C18	1.508874
C17	C19	1.463750
C18	C21	1.389712
C18	C20	1.389237
C20	H41	1.082236
C20	C22	1.389696
C21	H42	1.083163
C21	C23	1.385903
C22	C24	1.388987
C23	C24	1.385456
C23	H43	1.081873
C24	H44	1.082742
C25	C26	1.387495
C25	C27	1.389585
C26	C28	1.387478
C26	H45	1.082919
C27	H46	1.082900
C27	C29	1.387363
C28	C30	1.387879
C28	H47	1.082396
C29	C30	1.388604
C29	H48	1.082382
C30	H49	1.082010

Solvation input


CPCM Dielectric	-0.02902867Eh
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	-11427.14549668	Eh
Nuclear Repulsion	5510.64123062	Eh
Electronic Energy	-16937.78672730	Eh
One Electron Energy	-26852.07310390	Eh
Two Electron Energy	9914.28637660	Eh
Potential Energy	-22834.81727784	Eh
Kinetic Energy	11407.67178116	Eh
Virial Ratio	2.00170707
Dispersion correction	-0.029026342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-155.09790	154.78725	-0.31064
y	56.21299	-56.42837	-0.21538
z	-69.90023	68.20680	-1.69343
μ [Debye]			4.41028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14549668	Eh
Final Single Point Energy	-11427.17452302
CPCM Dielectric	-0.02902867	Eh
Nuclear Repulsion	5510.64123062	Eh
Dispersion correction	-0.029026342	Eh

Report data

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