Tralomethrin_CONF58_water

Title:	Tralomethrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407583
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_CONF58_water
Br	3.457291	-1.977520	-1.408117
Br	3.256746	0.947339	0.431159
Br	1.486960	-0.548904	2.548832
Br	4.338705	-1.630615	1.867615
O	-2.529482	-1.001066	0.864964
O	-1.441456	0.621506	-0.222457
O	-5.598241	2.869178	-2.353681
N	-5.232155	-1.279469	2.741537
C	-0.041290	-2.009449	-1.396985
C	0.884030	-1.164205	-0.579097
C	-0.453279	-1.551005	-0.006630
C	2.147858	-1.697795	0.027274
C	0.179465	-3.494514	-1.547393
C	-0.651649	-1.376543	-2.622246
C	-1.481716	-0.513167	0.180562
C	2.767315	-0.795223	1.106636
C	-3.644850	-0.129796	1.013293
C	-4.366600	0.097870	-0.294445
C	-4.522739	-0.787768	1.981515
C	-4.649755	1.397890	-0.683300
C	-4.714125	-0.980396	-1.099070
C	-5.266490	1.621596	-1.907310
C	-5.344574	-0.740771	-2.310204
C	-5.614504	0.554693	-2.724467
C	-4.854340	3.970526	-2.004063
C	-3.465513	3.951172	-1.958605
C	-5.556661	5.141221	-1.757385
C	-2.784712	5.119824	-1.647683
C	-4.861037	6.304864	-1.462015
C	-3.474684	6.298627	-1.398346
H	0.953467	-0.138271	-0.926275
H	-0.472985	-2.346668	0.729996
H	1.984312	-2.680309	0.478780
H	-0.772294	-3.985763	-1.755078
H	0.847122	-3.703824	-2.383480
H	0.593691	-3.962155	-0.654411
H	-0.026641	-1.590658	-3.490287
H	-1.642975	-1.789175	-2.817112
H	-0.742773	-0.294990	-2.547325
H	-3.339939	0.826816	1.450222
H	-4.377525	2.221132	-0.034952
H	-4.498015	-1.995719	-0.791488
H	-5.620398	-1.570099	-2.947334
H	-6.094704	0.738766	-3.676986
H	-2.911560	3.041996	-2.156608
H	-6.638230	5.141669	-1.802359
H	-1.703668	5.104368	-1.605645
H	-5.410672	7.217584	-1.273338
H	-2.935449	7.205356	-1.159187

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	1.962959
Br2	C16	1.931925
Br3	C16	1.944199
Br4	C16	1.935519
O5	C15	1.343229
O5	C17	1.423081
O6	C15	1.204794
O7	C22	1.365931
O7	C25	1.374259
N8	C19	1.150076
C9	C11	1.520853
C9	C13	1.508898
C9	C14	1.508102
C9	C10	1.496528
C10	C11	1.505234
C10	H31	1.085309
C10	C12	1.499888
C11	C15	1.473035
C11	H32	1.084475
C12	H33	1.093590
C12	C16	1.537331
C13	H35	1.090238
C13	H34	1.091010
C13	H36	1.089811
C14	H39	1.087968
C14	H38	1.091314
C14	H37	1.090860
C17	C18	1.510938
C17	H40	1.094981
C17	C19	1.463240
C18	C20	1.386159
C18	C21	1.389551
C20	C22	1.388743
C20	H41	1.082678
C21	C23	1.386265
C21	H42	1.082678
C22	C24	1.388215
C23	C24	1.386616
C23	H43	1.081572
C24	H44	1.082482
C25	C27	1.387311
C25	C26	1.389706
C26	C28	1.387772
C26	H45	1.082899
C27	C29	1.387516
C27	H46	1.082504
C28	H47	1.081971
C28	C30	1.388455
C29	H48	1.082015
C29	C30	1.387828
C30	H49	1.081725

Solvation input


CPCM Dielectric	-0.03627947Eh
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	-11427.12943094	Eh
Nuclear Repulsion	5545.21982821	Eh
Electronic Energy	-16972.34925915	Eh
One Electron Energy	-26920.86776475	Eh
Two Electron Energy	9948.51850561	Eh
Potential Energy	-22834.78689424	Eh
Kinetic Energy	11407.65746330	Eh
Virial Ratio	2.00170692
Dispersion correction	-0.030066293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-156.34434	156.74425	0.39991
y	36.92138	-37.39447	-0.47309
z	-57.47381	56.20077	-1.27304
μ [Debye]			3.59857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12943094	Eh
Final Single Point Energy	-11427.15949723
CPCM Dielectric	-0.03627947	Eh
Nuclear Repulsion	5545.21982821	Eh
Dispersion correction	-0.030066293	Eh

Report data

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