Tralomethrin_CONF13_octanol

Title:	Tralomethrin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406436
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_CONF13_octanol
Br	2.981850	0.431526	-1.362731
Br	0.618349	1.636540	0.843516
Br	0.849196	-1.028273	2.497908
Br	3.386884	0.743650	2.038027
O	-1.848027	-2.109401	-0.250313
O	-1.276182	-4.175940	0.356171
O	-3.550111	2.506921	-0.611026
N	-4.086073	-4.148121	-1.733428
C	0.891490	-2.335221	-1.779876
C	0.834972	-1.287321	-0.713123
C	0.425758	-2.698849	-0.379342
C	2.052880	-0.704393	-0.058115
C	2.200340	-2.951334	-2.210985
C	-0.103150	-2.213456	-2.909073
C	-0.957286	-3.087801	-0.047432
C	1.750141	0.118134	1.207865
C	-3.209500	-2.384492	-0.006652
C	-4.000200	-1.098327	-0.148168
C	-3.691814	-3.382444	-0.973357
C	-3.354581	0.116701	-0.319532
C	-5.387378	-1.156249	-0.080523
C	-4.110850	1.274529	-0.464779
C	-6.125074	0.009609	-0.204529
C	-5.495962	1.227429	-0.409296
C	-2.348176	2.694157	-1.237758
C	-1.939145	1.945806	-2.334979
C	-1.563608	3.737827	-0.762812
C	-0.721657	2.235925	-2.935088
C	-0.359808	4.029233	-1.389067
C	0.072113	3.273861	-2.469764
H	0.027411	-0.577597	-0.854827
H	1.145016	-3.296946	0.170085
H	2.765484	-1.487978	0.213183
H	2.664512	-2.360287	-3.000905
H	2.919033	-3.052576	-1.397757
H	2.022831	-3.951489	-2.610065
H	0.341233	-1.643371	-3.726896
H	-0.370559	-3.197085	-3.299351
H	-1.021548	-1.703089	-2.624181
H	-3.350151	-2.799296	0.997867
H	-2.275980	0.169995	-0.342243
H	-5.895128	-2.102118	0.064731
H	-7.204948	-0.030630	-0.153249
H	-6.073323	2.136540	-0.519575
H	-2.552951	1.145587	-2.728487
H	-1.900859	4.322529	0.084237
H	-0.398663	1.643053	-3.781159
H	0.246741	4.844839	-1.016971
H	1.021112	3.488679	-2.942115

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	1.963497
Br2	C16	1.928538
Br3	C16	1.946834
Br4	C16	1.938909
O5	C17	1.410197
O5	C15	1.338599
O6	C15	1.203593
O7	C25	1.368393
O7	C22	1.361839
N8	C19	1.148655
C9	C10	1.496413
C9	C11	1.520075
C9	C14	1.509709
C9	C13	1.509483
C10	C11	1.507076
C10	H31	1.084409
C10	C12	1.500713
C11	H32	1.084860
C11	C15	1.474537
C12	C16	1.539775
C12	H33	1.093349
C13	H36	1.091368
C13	H34	1.090305
C13	H35	1.090004
C14	H37	1.091470
C14	H38	1.091490
C14	H39	1.088620
C17	H40	1.095857
C17	C19	1.470732
C17	C18	1.516395
C18	C21	1.390034
C18	C20	1.386536
C20	H41	1.080156
C20	C22	1.390541
C21	C23	1.385207
C21	H42	1.083318
C22	C24	1.387023
C23	C24	1.385928
C23	H43	1.081839
C24	H44	1.082585
C25	C27	1.389377
C25	C26	1.389687
C26	C28	1.388012
C26	H45	1.082570
C27	H46	1.083100
C27	C29	1.387893
C28	C30	1.387050
C28	H47	1.082432
C29	H48	1.082391
C29	C30	1.387461
C30	H49	1.081601

Solvation input


CPCM Dielectric	-0.03100143Eh
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	-11427.14131720	Eh
Nuclear Repulsion	6032.77901956	Eh
Electronic Energy	-17459.92033676	Eh
One Electron Energy	-27895.13799493	Eh
Two Electron Energy	10435.21765816	Eh
Potential Energy	-22834.78861000	Eh
Kinetic Energy	11407.64729280	Eh
Virial Ratio	2.00170886
Dispersion correction	-0.036637787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.02855	89.73110	0.70255
y	-25.03736	26.19165	1.15429
z	-62.70107	62.62468	-0.07639
μ [Debye]			3.44017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1413172	Eh
Final Single Point Energy	-11427.17795499
CPCM Dielectric	-0.03100143	Eh
Nuclear Repulsion	6032.77901956	Eh
Dispersion correction	-0.036637787	Eh

Report data

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