Tralomethrin_CONF91_octanol

Title:	Tralomethrin_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443592
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_CONF91_octanol
Br	4.017015	-1.828982	-0.818338
Br	3.303836	-0.315969	2.217624
Br	0.789849	-2.175573	2.509818
Br	3.630912	-3.443733	2.176409
O	-2.311088	-0.663904	-0.137820
O	-0.807691	0.964211	0.141349
O	-4.186864	4.777606	-1.367498
N	-5.495191	-1.169059	0.542510
C	0.769818	-1.010036	-1.808022
C	1.370411	-0.943063	-0.438062
C	-0.104341	-1.210195	-0.580359
C	2.287311	-2.005257	0.094102
C	0.946672	-2.230909	-2.678150
C	0.700543	0.271732	-2.600874
C	-1.060948	-0.175156	-0.148426
C	2.504517	-1.969669	1.616599
C	-3.348116	0.264947	0.145820
C	-3.580417	1.236772	-0.989572
C	-4.542129	-0.553673	0.365510
C	-3.800993	2.572878	-0.697605
C	-3.590738	0.789161	-2.305329
C	-4.028386	3.474543	-1.729835
C	-3.805085	1.702719	-3.325079
C	-4.021776	3.045747	-3.051142
C	-4.949752	5.627584	-2.124433
C	-4.435774	6.892459	-2.368628
C	-6.215873	5.274313	-2.574908
C	-5.199148	7.813988	-3.071604
C	-6.961376	6.200824	-3.289219
C	-6.459633	7.471444	-3.540046
H	1.620848	0.064236	-0.120497
H	-0.448442	-2.229587	-0.444728
H	1.919755	-3.003642	-0.157449
H	1.864571	-2.161834	-3.262962
H	0.973053	-3.164522	-2.116366
H	0.114541	-2.303662	-3.380575
H	0.617564	1.160541	-1.978881
H	1.606606	0.377940	-3.199916
H	-0.148981	0.257718	-3.286336
H	-3.148366	0.808393	1.075674
H	-3.790187	2.921332	0.328388
H	-3.429006	-0.254990	-2.541287
H	-3.802358	1.368545	-4.354204
H	-4.175983	3.741837	-3.865473
H	-3.449967	7.153658	-2.004678
H	-6.622198	4.291211	-2.371419
H	-4.800081	8.802893	-3.256969
H	-7.945964	5.926208	-3.645270
H	-7.049285	8.190074	-4.093826

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	1.963542
Br2	C16	1.932580
Br3	C16	1.944305
Br4	C16	1.937787
O5	C17	1.420790
O5	C15	1.342325
O6	C15	1.202608
O7	C25	1.370187
O7	C22	1.361755
N8	C19	1.148197
C9	C14	1.508755
C9	C10	1.497327
C9	C13	1.509613
C9	C11	1.520320
C10	H31	1.085457
C10	C12	1.500720
C10	C11	1.505490
C11	H32	1.084418
C11	C15	1.474099
C12	C16	1.538324
C12	H33	1.093228
C13	H35	1.089922
C13	H36	1.091392
C13	H34	1.090557
C14	H38	1.091367
C14	H37	1.087999
C14	H39	1.091671
C17	H40	1.095382
C17	C18	1.512456
C17	C19	1.464264
C18	C20	1.385308
C18	C21	1.389848
C20	C22	1.389319
C20	H41	1.083604
C21	H42	1.082629
C21	C23	1.385793
C22	C24	1.389159
C23	H43	1.082025
C23	C24	1.387703
C24	H44	1.082338
C25	C26	1.386980
C25	C27	1.389529
C26	C28	1.387851
C26	H45	1.082820
C27	H46	1.083050
C27	C29	1.387241
C28	H47	1.082381
C28	C30	1.387659
C29	C30	1.388933
C29	H48	1.082405
C30	H49	1.082031

Solvation input


CPCM Dielectric	-0.03159255Eh
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	-11427.14555990	Eh
Nuclear Repulsion	5408.02415066	Eh
Electronic Energy	-16835.16971056	Eh
One Electron Energy	-26646.80388684	Eh
Two Electron Energy	9811.63417628	Eh
Potential Energy	-22834.80962717	Eh
Kinetic Energy	11407.66406728	Eh
Virial Ratio	2.00170775
Dispersion correction	-0.029236290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-146.39917	146.53244	0.13326
y	101.77382	-101.38284	0.39098
z	-96.34477	94.29637	-2.04840
μ [Debye]			5.31144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1455599	Eh
Final Single Point Energy	-11427.17479619
CPCM Dielectric	-0.03159255	Eh
Nuclear Repulsion	5408.02415066	Eh
Dispersion correction	-0.029236290	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License