Tralomethrin_CONF111_water

Title:	Tralomethrin_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407614
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_CONF111_water
Br	3.895528	-2.635717	1.339200
Br	2.751586	-2.642085	-1.921920
Br	1.216351	0.035007	-1.361818
Br	4.314057	-0.098553	-0.940555
O	-2.140955	-0.535210	0.706197
O	-1.624064	-2.571580	-0.052186
O	-3.851808	4.166991	0.922601
N	-2.771168	-0.352113	-2.596799
C	0.524662	-2.382921	2.315117
C	1.129880	-2.192522	0.962837
C	-0.083397	-1.381007	1.349022
C	2.431145	-1.487937	0.719095
C	1.161729	-1.776716	3.541744
C	-0.156578	-3.699846	2.588362
C	-1.331423	-1.602826	0.602871
C	2.671274	-1.105295	-0.752502
C	-3.344152	-0.556855	-0.049408
C	-4.198518	0.607833	0.378870
C	-3.013453	-0.453863	-1.476718
C	-3.660037	1.887950	0.425396
C	-5.527726	0.388023	0.707997
C	-4.458987	2.946310	0.829898
C	-6.317685	1.460150	1.099321
C	-5.792080	2.739559	1.171363
C	-4.583622	5.314942	0.723824
C	-5.385646	5.477817	-0.398136
C	-4.442293	6.333179	1.653791
C	-6.057662	6.677694	-0.578383
C	-5.111114	7.533209	1.454104
C	-5.923251	7.708760	0.342771
H	0.928031	-3.012609	0.281219
H	0.088150	-0.348130	1.630121
H	2.497979	-0.572964	1.313778
H	1.633532	-0.813255	3.349205
H	0.402949	-1.617143	4.309132
H	1.914595	-2.447398	3.956401
H	-0.958647	-3.574337	3.316985
H	-0.576382	-4.158973	1.696024
H	0.565688	-4.401355	3.008401
H	-3.892478	-1.491345	0.100094
H	-2.626649	2.071178	0.155292
H	-5.942281	-0.610721	0.665163
H	-7.353235	1.296674	1.365291
H	-6.417841	3.559768	1.498000
H	-5.485419	4.682773	-1.126500
H	-3.811149	6.190286	2.521614
H	-6.685172	6.807260	-1.450261
H	-4.998524	8.330244	2.177214
H	-6.446748	8.643445	0.192986

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	1.961211
Br2	C16	1.932799
Br3	C16	1.946370
Br4	C16	1.935879
O5	C15	1.343809
O5	C17	1.420947
O6	C15	1.205497
O7	C25	1.375811
O7	C22	1.366500
N8	C19	1.150494
C9	C14	1.507661
C9	C13	1.509289
C9	C10	1.493721
C9	C11	1.518851
C10	H31	1.085306
C10	C11	1.509880
C10	C12	1.499714
C11	H32	1.084103
C11	C15	1.470889
C12	H33	1.093293
C12	C16	1.539375
C13	H35	1.090915
C13	H36	1.090212
C13	H34	1.089920
C14	H39	1.090970
C14	H37	1.090852
C14	H38	1.087796
C17	C19	1.468735
C17	C18	1.506606
C17	H40	1.093748
C18	C21	1.386880
C18	C20	1.389542
C20	C22	1.386387
C20	H41	1.083706
C21	C23	1.388030
C21	H42	1.082211
C22	C24	1.391575
C23	C24	1.385041
C23	H43	1.081586
C24	H44	1.082133
C25	C27	1.386225
C25	C26	1.388728
C26	C28	1.387011
C26	H45	1.082850
C27	H46	1.082533
C27	C29	1.388261
C28	C30	1.389132
C28	H47	1.082002
C29	C30	1.387604
C29	H48	1.082049
C30	H49	1.081721

Solvation input


CPCM Dielectric	-0.03849703Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.13054940	Eh
Nuclear Repulsion	5473.32566496	Eh
Electronic Energy	-16900.45621436	Eh
One Electron Energy	-26778.57594135	Eh
Two Electron Energy	9878.11972699	Eh
Potential Energy	-22834.78364011	Eh
Kinetic Energy	11407.65309071	Eh
Virial Ratio	2.00170740
Dispersion correction	-0.028597633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-156.67743	154.93142	-1.74601
y	66.80812	-65.77516	1.03296
z	53.93940	-50.85399	3.08541
μ [Debye]			9.38584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1305494	Eh
Final Single Point Energy	-11427.15914703
CPCM Dielectric	-0.03849703	Eh
Nuclear Repulsion	5473.32566496	Eh
Dispersion correction	-0.028597633	Eh

Report data

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