Tralomethrin_CONF57_water

Title:	Tralomethrin_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414401
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_CONF57_water
Br	3.713056	0.122953	1.426053
Br	2.340619	-3.050683	1.426798
Br	1.053902	-2.461988	-1.371627
Br	4.149673	-2.235054	-1.016568
O	-2.253785	-0.013503	-1.013240
O	-1.916569	-0.763381	1.065582
O	-5.270666	4.005376	0.302369
N	-4.495282	-0.455731	-3.394762
C	0.463363	1.334369	0.896386
C	0.962678	-0.071070	0.797439
C	-0.160659	0.374589	-0.104112
C	2.288600	-0.427379	0.194272
C	1.233892	2.480598	0.288100
C	-0.275151	1.720898	2.153448
C	-1.502624	-0.199067	0.084701
C	2.454182	-1.919918	-0.136348
C	-3.604778	-0.454333	-0.938464
C	-4.455078	0.452512	-0.080929
C	-4.084299	-0.449888	-2.320744
C	-4.432402	1.823307	-0.312914
C	-5.241608	-0.087774	0.924281
C	-5.201620	2.653762	0.488382
C	-6.020132	0.756039	1.704402
C	-5.996935	2.124772	1.498775
C	-4.192380	4.697814	-0.196088
C	-4.444681	5.636359	-1.185034
C	-2.911115	4.523014	0.311649
C	-3.401199	6.414624	-1.667341
C	-1.875747	5.299652	-0.188289
C	-2.114042	6.246756	-1.176364
H	0.660993	-0.700830	1.628514
H	0.093372	0.592751	-1.135096
H	2.459956	0.132910	-0.728767
H	1.980371	2.858763	0.987076
H	1.739600	2.215931	-0.640301
H	0.550260	3.300346	0.060884
H	0.424413	2.169513	2.860263
H	-1.045914	2.462076	1.935629
H	-0.746026	0.877410	2.653043
H	-3.664814	-1.485395	-0.575717
H	-3.826768	2.232732	-1.113064
H	-5.247049	-1.156103	1.097541
H	-6.638095	0.345998	2.491620
H	-6.594699	2.784931	2.114015
H	-5.449693	5.762158	-1.567321
H	-2.717924	3.796016	1.090756
H	-3.599130	7.150892	-2.435169
H	-0.876601	5.166413	0.206048
H	-1.302368	6.851957	-1.557302

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	1.961944
Br2	C16	1.932602
Br3	C16	1.944361
Br4	C16	1.936179
O5	C17	1.423062
O5	C15	1.343187
O6	C15	1.204960
O7	C25	1.375002
O7	C22	1.366100
N8	C19	1.149981
C9	C13	1.509161
C9	C14	1.508314
C9	C10	1.494779
C9	C11	1.520387
C10	C12	1.499612
C10	H31	1.085494
C10	C11	1.507744
C11	C15	1.471598
C11	H32	1.083999
C12	C16	1.537660
C12	H33	1.093292
C13	H34	1.090324
C13	H36	1.091314
C13	H35	1.089825
C14	H39	1.087562
C14	H37	1.090978
C14	H38	1.091268
C17	C18	1.510213
C17	H40	1.094659
C17	C19	1.463099
C18	C21	1.385996
C18	C20	1.390471
C20	H41	1.083818
C20	C22	1.386877
C21	H42	1.082301
C21	C23	1.388059
C22	C24	1.390414
C23	C24	1.384287
C23	H43	1.081538
C24	H44	1.082429
C25	C27	1.389241
C25	C26	1.386556
C26	H45	1.082598
C26	C28	1.388226
C27	H46	1.082985
C27	C29	1.387477
C28	H47	1.082048
C28	C30	1.387808
C29	H48	1.082380
C29	C30	1.389274
C30	H49	1.081756

Solvation input


CPCM Dielectric	-0.03785703Eh
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	-11427.13004028	Eh
Nuclear Repulsion	5603.04783564	Eh
Electronic Energy	-17030.17787592	Eh
One Electron Energy	-27036.08943030	Eh
Two Electron Energy	10005.91155438	Eh
Potential Energy	-22834.78897714	Eh
Kinetic Energy	11407.65893686	Eh
Virial Ratio	2.00170684
Dispersion correction	-0.031515584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-135.80016	136.37880	0.57864
y	113.32018	-111.91222	1.40796
z	3.02697	-2.10776	0.91920
μ [Debye]			4.51990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13004028	Eh
Final Single Point Energy	-11427.16155587
CPCM Dielectric	-0.03785703	Eh
Nuclear Repulsion	5603.04783564	Eh
Dispersion correction	-0.031515584	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License