Tralomethrin_CONF112_water

Title:	Tralomethrin_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407613
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_CONF112_water
Br	3.948360	-2.641765	1.023058
Br	2.606073	-2.111085	-2.122940
Br	0.994471	0.327080	-0.992367
Br	4.112265	0.287741	-0.754373
O	-2.175451	-0.851477	0.798026
O	-1.626587	-2.847407	-0.034041
O	-3.706824	3.879137	0.964954
N	-2.821764	-0.753029	-2.523795
C	0.626872	-2.775278	2.185506
C	1.154970	-2.324182	0.864047
C	-0.104459	-1.690846	1.414970
C	2.391601	-1.493505	0.697815
C	1.267809	-2.314241	3.472872
C	0.072920	-4.175024	2.275186
C	-1.349863	-1.902083	0.661720
C	2.529659	-0.825697	-0.682264
C	-3.372614	-0.865345	0.034475
C	-4.194716	0.340260	0.413138
C	-3.045921	-0.817893	-1.397186
C	-3.601038	1.593837	0.487435
C	-5.551448	0.186883	0.656509
C	-4.371502	2.692548	0.836021
C	-6.311992	1.298679	0.990675
C	-5.731716	2.552661	1.092483
C	-4.351968	5.069836	0.727951
C	-5.119880	5.272423	-0.411337
C	-4.149204	6.092852	1.641695
C	-5.695708	6.516698	-0.623506
C	-4.720146	7.336482	1.409283
C	-5.498614	7.552225	0.280917
H	0.985529	-3.039307	0.065438
H	-0.004345	-0.700887	1.844926
H	2.438476	-0.701253	1.450181
H	1.644280	-1.292622	3.426432
H	0.534997	-2.350948	4.280180
H	2.094661	-2.969430	3.747935
H	-0.726807	-4.224658	3.015478
H	-0.313965	-4.547769	1.330168
H	0.862622	-4.855361	2.596852
H	-3.947887	-1.778429	0.214511
H	-2.545605	1.728887	0.284563
H	-6.010440	-0.791038	0.591123
H	-7.369256	1.186301	1.189031
H	-6.337475	3.403402	1.375506
H	-5.267451	4.475742	-1.129556
H	-3.544315	5.918922	2.522487
H	-6.296436	6.676969	-1.509043
H	-4.557627	8.136010	2.119981
H	-5.946704	8.520961	0.105213

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	1.961577
Br2	C16	1.932255
Br3	C16	1.944701
Br4	C16	1.936385
O5	C15	1.343111
O5	C17	1.420001
O6	C15	1.205942
O7	C25	1.374826
O7	C22	1.366168
N8	C19	1.150522
C9	C14	1.508043
C9	C10	1.492859
C9	C13	1.510188
C9	C11	1.518079
C10	H31	1.085307
C10	C12	1.498971
C10	C11	1.513536
C11	H32	1.083930
C11	C15	1.470727
C12	H33	1.093579
C12	C16	1.539365
C13	H36	1.090237
C13	H35	1.090920
C13	H34	1.089767
C14	H39	1.090851
C14	H37	1.090898
C14	H38	1.087050
C17	C19	1.469229
C17	H40	1.094109
C17	C18	1.507555
C18	C21	1.386894
C18	C20	1.389039
C20	C22	1.386468
C20	H41	1.083206
C21	C23	1.387870
C21	H42	1.082256
C22	C24	1.391231
C23	C24	1.385480
C23	H43	1.081564
C24	H44	1.082038
C25	C27	1.386580
C25	C26	1.388779
C26	C28	1.387377
C26	H45	1.082736
C27	H46	1.082560
C27	C29	1.388022
C28	C30	1.388936
C28	H47	1.082006
C29	C30	1.387720
C29	H48	1.082012
C30	H49	1.081714

Solvation input


CPCM Dielectric	-0.03886681Eh
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	-11427.13006119	Eh
Nuclear Repulsion	5520.95228331	Eh
Electronic Energy	-16948.08234449	Eh
One Electron Energy	-26873.83331625	Eh
Two Electron Energy	9925.75097176	Eh
Potential Energy	-22834.78072026	Eh
Kinetic Energy	11407.65065907	Eh
Virial Ratio	2.00170757
Dispersion correction	-0.028881572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-149.46985	147.84205	-1.62780
y	50.50457	-49.59534	0.90923
z	52.17951	-49.08780	3.09171
μ [Debye]			9.17694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13006119	Eh
Final Single Point Energy	-11427.15894276
CPCM Dielectric	-0.03886681	Eh
Nuclear Repulsion	5520.95228331	Eh
Dispersion correction	-0.028881572	Eh

Report data

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