Tralomethrin_CONF61_octanol

Title:	Tralomethrin_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443615
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_CONF61_octanol
Br	3.617444	0.297135	1.142819
Br	2.001161	-2.732787	1.428882
Br	0.822768	-2.357717	-1.455458
Br	3.919381	-2.337927	-1.041877
O	-1.952429	-0.224540	0.639049
O	-2.247672	0.127432	-1.542359
O	-4.830741	3.903486	0.630057
N	-3.545594	-2.902602	-0.692557
C	0.479304	1.691245	0.374425
C	0.874185	0.250112	0.419959
C	-0.160189	0.704651	-0.587035
C	2.190826	-0.268103	-0.080392
C	1.377221	2.717680	-0.274260
C	-0.277825	2.248189	1.554678
C	-1.544419	0.199425	-0.568688
C	2.237897	-1.797155	-0.245774
C	-3.264742	-0.740328	0.753723
C	-4.355679	0.282722	0.500282
C	-3.414079	-1.935273	-0.087810
C	-4.082725	1.626187	0.708326
C	-5.630256	-0.118252	0.119516
C	-5.070247	2.570337	0.464999
C	-6.619869	0.834893	-0.070203
C	-6.345361	2.184730	0.081501
C	-3.644187	4.436357	0.200152
C	-3.096282	5.452892	0.969133
C	-3.029870	4.029629	-0.979923
C	-1.927556	6.073208	0.549778
C	-1.857800	4.653899	-1.381269
C	-1.301250	5.676362	-0.623362
H	0.486105	-0.279455	1.283472
H	0.190706	0.817882	-1.606976
H	2.437358	0.172530	-1.050130
H	2.100235	3.106695	0.443370
H	1.926616	2.331324	-1.132459
H	0.778316	3.559023	-0.626102
H	-0.956777	3.042824	1.238078
H	-0.853236	1.499887	2.094895
H	0.428716	2.684416	2.263091
H	-3.328567	-1.083739	1.790371
H	-3.106703	1.953207	1.042855
H	-5.863479	-1.164038	-0.036252
H	-7.612401	0.522193	-0.366288
H	-7.108991	2.930503	-0.098979
H	-3.585813	5.759265	1.885209
H	-3.453900	3.240292	-1.587932
H	-1.504781	6.868489	1.150096
H	-1.381972	4.338416	-2.301022
H	-0.388915	6.160352	-0.946310

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	1.962391
Br2	C16	1.932854
Br3	C16	1.944262
Br4	C16	1.937422
O5	C15	1.343446
O5	C17	1.414692
O6	C15	1.203239
O7	C25	1.369920
O7	C22	1.364512
N8	C19	1.148364
C9	C13	1.510171
C9	C14	1.508784
C9	C10	1.494948
C9	C11	1.518790
C10	C12	1.500814
C10	H31	1.084759
C10	C11	1.513464
C11	C15	1.473663
C11	H32	1.084541
C12	C16	1.538690
C12	H33	1.093310
C13	H34	1.090447
C13	H36	1.091026
C13	H35	1.089776
C14	H39	1.091487
C14	H37	1.092088
C14	H38	1.087607
C17	H40	1.093912
C17	C18	1.516907
C17	C19	1.469140
C18	C21	1.389356
C18	C20	1.386609
C20	H41	1.082345
C20	C22	1.387742
C21	H42	1.082740
C21	C23	1.387016
C22	C24	1.386246
C23	H43	1.081928
C23	C24	1.385795
C24	H44	1.082535
C25	C26	1.387399
C25	C27	1.391183
C26	H45	1.082913
C26	C28	1.388010
C27	H46	1.082834
C27	C29	1.387278
C28	H47	1.082401
C28	C30	1.387805
C29	C30	1.389101
C29	H48	1.082537
C30	H49	1.082080

Solvation input


CPCM Dielectric	-0.03298731Eh
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	-11427.14065262	Eh
Nuclear Repulsion	5758.87477538	Eh
Electronic Energy	-17186.01542801	Eh
One Electron Energy	-27348.24361128	Eh
Two Electron Energy	10162.22818328	Eh
Potential Energy	-22834.80427647	Eh
Kinetic Energy	11407.66362385	Eh
Virial Ratio	2.00170736
Dispersion correction	-0.035332179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-124.65102	125.00261	0.35159
y	109.46591	-107.18980	2.27611
z	3.01846	-1.68524	1.33322
μ [Debye]			6.76413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14065262	Eh
Final Single Point Energy	-11427.1759848
CPCM Dielectric	-0.03298731	Eh
Nuclear Repulsion	5758.87477538	Eh
Dispersion correction	-0.035332179	Eh

Report data

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