Tralomethrin_CONF59_water

Title:	Tralomethrin_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407582
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_CONF59_water
Br	3.857022	0.126787	0.757726
Br	2.192277	-2.175065	2.756649
Br	0.955468	-3.449186	0.171853
Br	4.058188	-3.291379	0.486008
O	-2.240573	-0.627551	-1.268006
O	-1.788335	-0.379352	0.907097
O	-3.165490	4.257577	-1.532973
N	-4.880134	-1.215131	-3.162077
C	0.750655	0.964412	-0.560188
C	1.102347	-0.214406	0.295363
C	-0.011739	-0.343698	-0.704312
C	2.373830	-0.989966	0.118025
C	1.601878	1.353190	-1.744294
C	0.120824	2.150635	0.126777
C	-1.402527	-0.457673	-0.230917
C	2.406720	-2.345210	0.844333
C	-3.628146	-0.526562	-0.974378
C	-4.024884	0.879079	-0.583444
C	-4.310617	-0.919178	-2.207724
C	-3.481093	1.957262	-1.268270
C	-4.921075	1.081834	0.454572
C	-3.815654	3.246163	-0.883846
C	-5.265841	2.378182	0.810351
C	-4.711756	3.467363	0.156067
C	-3.788948	5.458099	-1.768664
C	-3.028514	6.604624	-1.592896
C	-5.095714	5.533420	-2.233631
C	-3.581819	7.841629	-1.891750
C	-5.639354	6.778454	-2.516976
C	-4.888905	7.934867	-2.349452
H	0.782616	-0.110545	1.327220
H	0.194181	-0.872792	-1.628476
H	2.575268	-1.181524	-0.939312
H	2.048884	0.501200	-2.255733
H	0.989022	1.881734	-2.476033
H	2.403431	2.026533	-1.439443
H	0.904348	2.835234	0.455181
H	-0.528688	2.697653	-0.558816
H	-0.462334	1.880903	1.005207
H	-3.924166	-1.234652	-0.193535
H	-2.785620	1.811670	-2.086117
H	-5.338650	0.237806	0.988163
H	-5.958895	2.545909	1.623612
H	-4.970127	4.471861	0.465113
H	-2.009882	6.527003	-1.234634
H	-5.685906	4.637981	-2.382529
H	-2.986110	8.735103	-1.759201
H	-6.657345	6.840002	-2.878479
H	-5.319172	8.900860	-2.577055

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	1.963724
Br2	C16	1.931809
Br3	C16	1.943483
Br4	C16	1.936744
O5	C15	1.344148
O5	C17	1.421891
O6	C15	1.204183
O7	C25	1.373136
O7	C22	1.366396
N8	C19	1.150099
C9	C14	1.508553
C9	C13	1.509250
C9	C11	1.520910
C9	C10	1.498421
C10	H31	1.085239
C10	C12	1.499870
C10	C11	1.502416
C11	H32	1.084630
C11	C15	1.473562
C12	H33	1.093267
C12	C16	1.537950
C13	H36	1.090327
C13	H34	1.089620
C13	H35	1.091051
C14	H37	1.091071
C14	H38	1.091390
C14	H39	1.088333
C17	H40	1.094868
C17	C19	1.463235
C17	C18	1.511971
C18	C20	1.388227
C18	C21	1.386270
C20	H41	1.083399
C20	C22	1.385994
C21	C23	1.387790
C21	H42	1.082345
C22	C24	1.390449
C23	C24	1.386150
C23	H43	1.081596
C24	H44	1.082257
C25	C27	1.389066
C25	C26	1.386966
C26	C28	1.387675
C26	H45	1.082584
C27	C29	1.387782
C27	H46	1.082732
C28	H47	1.082005
C28	C30	1.388041
C29	C30	1.388715
C29	H48	1.082025
C30	H49	1.081700

Solvation input


CPCM Dielectric	-0.03674907Eh
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	-11427.12920459	Eh
Nuclear Repulsion	5486.29976121	Eh
Electronic Energy	-16913.42896581	Eh
One Electron Energy	-26803.45545924	Eh
Two Electron Energy	9890.02649343	Eh
Potential Energy	-22834.78780544	Eh
Kinetic Energy	11407.65860085	Eh
Virial Ratio	2.00170680
Dispersion correction	-0.030380459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-136.61663	136.49051	-0.12612
y	131.75010	-130.04057	1.70953
z	-53.80188	53.98809	0.18621
μ [Debye]			4.38272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12920459	Eh
Final Single Point Energy	-11427.15958505
CPCM Dielectric	-0.03674907	Eh
Nuclear Repulsion	5486.29976121	Eh
Dispersion correction	-0.030380459	Eh

Report data

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