Tralomethrin_CONF11_gas

Title:	Tralomethrin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403624
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_CONF11_gas
Br	3.673865	-1.260846	-0.885017
Br	1.136133	1.057190	-0.664107
Br	0.159576	-0.288717	1.987703
Br	3.087848	0.813767	1.797902
O	-1.713473	-2.775372	-0.765222
O	-1.914451	-3.370466	1.382247
O	-1.851815	2.310926	-1.496594
N	-3.914748	-2.602576	-3.229796
C	1.201905	-3.732873	-0.620181
C	1.090767	-2.266894	-0.351517
C	0.253606	-3.237816	0.452740
C	2.152499	-1.457694	0.331968
C	2.387368	-4.518822	-0.105112
C	0.707096	-4.242322	-1.953048
C	-1.221845	-3.159707	0.426849
C	1.682969	-0.069596	0.802611
C	-3.060259	-2.313333	-0.778295
C	-3.102974	-0.873362	-0.332194
C	-3.527447	-2.479020	-2.155685
C	-2.519669	0.103088	-1.128097
C	-3.648964	-0.540609	0.898387
C	-2.482533	1.416891	-0.690703
C	-3.608091	0.778748	1.325003
C	-3.024231	1.761341	0.543346
C	-2.273767	3.611444	-1.536494
C	-1.315616	4.605395	-1.415723
C	-3.607582	3.933307	-1.752488
C	-1.696878	5.934829	-1.520008
C	-3.976115	5.265964	-1.843837
C	-3.025729	6.270690	-1.729057
H	0.551869	-1.721781	-1.119235
H	0.596110	-3.436611	1.462147
H	2.537758	-1.978987	1.211841
H	3.219177	-4.465938	-0.807283
H	2.749995	-4.172581	0.862916
H	2.113830	-5.568275	0.011768
H	-0.092034	-3.640320	-2.375868
H	1.532104	-4.241767	-2.666671
H	0.345726	-5.268019	-1.865373
H	-3.689491	-2.931024	-0.130848
H	-2.093140	-0.142298	-2.093561
H	-4.088517	-1.304904	1.525011
H	-4.026583	1.045799	2.286007
H	-2.986893	2.784499	0.893385
H	-0.281379	4.335112	-1.246969
H	-4.349211	3.151537	-1.857438
H	-0.948368	6.710794	-1.430385
H	-5.014045	5.518384	-2.015519
H	-3.319510	7.308572	-1.806362

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	1.958151
Br2	C16	1.928714
Br3	C16	1.942468
Br4	C16	1.935102
O5	C17	1.423897
O5	C15	1.345528
O6	C15	1.198711
O7	C22	1.358883
O7	C25	1.367839
N8	C19	1.148470
C9	C10	1.494532
C9	C13	1.512724
C9	C14	1.510268
C9	C11	1.515095
C10	C12	1.499744
C10	H31	1.084873
C10	C11	1.513393
C11	H32	1.084311
C11	C15	1.477744
C12	H33	1.092862
C12	C16	1.539084
C13	H35	1.090165
C13	H36	1.090796
C13	H34	1.089838
C14	H37	1.086182
C14	H39	1.091022
C14	H38	1.090824
C17	C18	1.508094
C17	C19	1.463872
C17	H40	1.093921
C18	C21	1.386780
C18	C20	1.388222
C20	H41	1.083634
C20	C22	1.385197
C21	C23	1.387218
C21	H42	1.081671
C22	C24	1.391028
C23	H43	1.081656
C23	C24	1.384691
C24	H44	1.082023
C25	C27	1.388997
C25	C26	1.385849
C26	C28	1.386950
C26	H45	1.082209
C27	C29	1.385690
C27	H46	1.082678
C28	H47	1.081860
C28	C30	1.386488
C29	C30	1.387762
C29	H48	1.081892
C30	H49	1.081426

Total SCF energy

	Value	Units
Total Energy	-11427.11089632	Eh
Nuclear Repulsion	5983.42003909	Eh
Electronic Energy	-17410.53093541	Eh
One Electron Energy	-27797.73554786	Eh
Two Electron Energy	10387.20461245	Eh
Potential Energy	-22834.84742868	Eh
Kinetic Energy	11407.73653236	Eh
Virial Ratio	2.00169835
Dispersion correction	-0.035048540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-88.42260	88.72772	0.30512
y	-11.23443	11.67055	0.43612
z	-32.70552	33.62038	0.91485
μ [Debye]			2.69029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11089632	Eh
Final Single Point Energy	-11427.14594486
Nuclear Repulsion	5983.42003909	Eh
Dispersion correction	-0.035048540	Eh

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