Tralomethrin_CONF7_octanol

Title:	Tralomethrin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406394
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_CONF7_octanol
Br	3.673510	-0.472458	-0.351770
Br	0.882069	1.460976	0.125783
Br	-0.260403	-0.662457	2.120509
Br	2.521219	0.659068	2.694351
O	-1.524854	-2.329485	-1.289106
O	-1.804175	-3.755682	0.409088
O	-2.549521	2.715876	-0.178255
N	-3.504154	-1.546626	-3.820926
C	1.475983	-3.117146	-1.159175
C	1.173235	-1.809260	-0.501064
C	0.386714	-3.040803	-0.106547
C	2.052099	-1.153840	0.522539
C	2.690021	-3.922238	-0.758386
C	1.144779	-3.251050	-2.625040
C	-1.074779	-3.104101	-0.292962
C	1.367105	-0.005591	1.285963
C	-2.923040	-2.056946	-1.326632
C	-3.242452	-0.878366	-0.440126
C	-3.233040	-1.773954	-2.728729
C	-2.740223	0.375978	-0.771331
C	-3.971830	-1.066815	0.723483
C	-3.008650	1.455698	0.056211
C	-4.210244	0.019141	1.555919
C	-3.741703	1.277928	1.224779
C	-2.271958	3.158857	-1.442525
C	-3.094786	2.885930	-2.529172
C	-1.153376	3.967759	-1.591102
C	-2.766869	3.402904	-3.774063
C	-0.842583	4.484909	-2.840855
C	-1.639520	4.196294	-3.939360
H	0.648552	-1.113700	-1.147544
H	0.669969	-3.502001	0.833179
H	2.394372	-1.880565	1.263562
H	3.566615	-3.608255	-1.325980
H	2.929613	-3.844000	0.302146
H	2.520239	-4.978916	-0.972616
H	0.905958	-4.286894	-2.872734
H	0.312047	-2.626751	-2.941529
H	2.012351	-2.961253	-3.220681
H	-3.510926	-2.931122	-1.031908
H	-2.152428	0.503063	-1.672448
H	-4.352590	-2.047019	0.979273
H	-4.776949	-0.114601	2.467871
H	-3.938216	2.126026	1.868748
H	-3.984376	2.279296	-2.415769
H	-0.543818	4.213202	-0.730153
H	-3.405781	3.184050	-4.619894
H	0.031215	5.113872	-2.952050
H	-1.390949	4.593991	-4.914419

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	1.964096
Br2	C16	1.931863
Br3	C16	1.943379
Br4	C16	1.938378
O5	C17	1.424995
O5	C15	1.339739
O6	C15	1.203931
O7	C22	1.361551
O7	C25	1.368083
N8	C19	1.148075
C9	C14	1.508770
C9	C13	1.510858
C9	C11	1.516694
C9	C10	1.495103
C10	H31	1.084911
C10	C12	1.499913
C10	C11	1.513591
C11	H32	1.084445
C11	C15	1.474693
C12	H33	1.092884
C12	C16	1.539646
C13	H36	1.091462
C13	H35	1.090070
C13	H34	1.090489
C14	H38	1.087822
C14	H37	1.091495
C14	H39	1.091536
C17	C18	1.508962
C17	C19	1.463578
C17	H40	1.093918
C18	C21	1.386179
C18	C20	1.391154
C20	H41	1.083358
C20	C22	1.386605
C21	C23	1.388917
C21	H42	1.082223
C22	C24	1.390870
C23	H43	1.081988
C23	C24	1.383376
C24	H44	1.082859
C25	C27	1.388389
C25	C26	1.390085
C26	H45	1.082698
C26	C28	1.387280
C27	C29	1.387775
C27	H46	1.083068
C28	C30	1.388419
C28	H47	1.082375
C29	H48	1.082350
C29	C30	1.387487
C30	H49	1.081985

Solvation input


CPCM Dielectric	-0.02905244Eh
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	-11427.14137555	Eh
Nuclear Repulsion	6056.32169530	Eh
Electronic Energy	-17483.46307085	Eh
One Electron Energy	-27943.51698059	Eh
Two Electron Energy	10460.05390974	Eh
Potential Energy	-22834.78620129	Eh
Kinetic Energy	11407.64482574	Eh
Virial Ratio	2.00170908
Dispersion correction	-0.035869657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.74499	74.28111	0.53612
y	-20.59244	20.05677	-0.53567
z	-63.87935	64.40908	0.52973
μ [Debye]			2.35028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14137555	Eh
Final Single Point Energy	-11427.17724521
CPCM Dielectric	-0.02905244	Eh
Nuclear Repulsion	6056.3216953	Eh
Dispersion correction	-0.035869657	Eh

Report data

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