Tralomethrin_CONF54_water

Title:	Tralomethrin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407587
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_CONF54_water
Br	3.470174	-1.782423	-1.437552
Br	3.218484	0.936779	0.683848
Br	1.452173	-0.784445	2.621714
Br	4.337032	-1.739699	1.893603
O	-2.532276	-1.084696	0.872542
O	-1.468851	0.607217	-0.130291
O	-5.608766	2.813396	-2.269594
N	-5.245694	-1.502321	2.712573
C	-0.018945	-1.923027	-1.432871
C	0.889464	-1.118192	-0.555974
C	-0.447100	-1.557649	-0.020112
C	2.157766	-1.676261	0.018717
C	0.225717	-3.393250	-1.671424
C	-0.635390	-1.229414	-2.622152
C	-1.491337	-0.546265	0.217050
C	2.757243	-0.870411	1.184576
C	-3.669526	-0.246463	1.049348
C	-4.393187	0.008111	-0.252075
C	-4.538002	-0.966484	1.981283
C	-4.662248	1.314532	-0.628458
C	-4.761133	-1.058510	-1.064045
C	-5.290271	1.554158	-1.843943
C	-5.402245	-0.802668	-2.265583
C	-5.661869	0.499842	-2.665616
C	-4.784503	3.875829	-1.986036
C	-3.399540	3.781722	-2.053805
C	-5.400881	5.082123	-1.687074
C	-2.634288	4.912742	-1.807020
C	-4.622216	6.207067	-1.455333
C	-3.237589	6.127273	-1.508000
H	0.946897	-0.070592	-0.834227
H	-0.466711	-2.398109	0.664584
H	2.012985	-2.700911	0.371849
H	0.612792	-3.914520	-0.796043
H	-0.712158	-3.879397	-1.944426
H	0.924472	-3.541617	-2.495209
H	-1.627739	-1.633290	-2.831099
H	-0.726773	-0.152908	-2.494245
H	-0.016295	-1.400301	-3.503965
H	-3.391768	0.700297	1.524311
H	-4.374198	2.131481	0.021387
H	-4.554522	-2.078773	-0.765889
H	-5.695137	-1.623661	-2.905797
H	-6.151893	0.698158	-3.610197
H	-2.913747	2.843859	-2.293346
H	-6.480948	5.140119	-1.641521
H	-1.555788	4.840282	-1.856496
H	-5.104946	7.147669	-1.224781
H	-2.632987	7.004265	-1.319950

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	1.963264
Br2	C16	1.931167
Br3	C16	1.943184
Br4	C16	1.937554
O5	C15	1.342807
O5	C17	1.423809
O6	C15	1.204854
O7	C22	1.366857
O7	C25	1.374256
N8	C19	1.150102
C9	C13	1.509411
C9	C11	1.520758
C9	C14	1.508474
C9	C10	1.497302
C10	H31	1.085444
C10	C11	1.505548
C10	C12	1.500100
C11	H32	1.084235
C11	C15	1.472947
C12	H33	1.093422
C12	C16	1.538829
C13	H34	1.089881
C13	H36	1.090364
C13	H35	1.091091
C14	H39	1.090906
C14	H38	1.087923
C14	H37	1.091573
C17	C18	1.510694
C17	H40	1.095031
C17	C19	1.463278
C18	C20	1.385927
C18	C21	1.390093
C20	C22	1.388970
C20	H41	1.082902
C21	C23	1.385703
C21	H42	1.082830
C22	C24	1.387377
C23	C24	1.387070
C23	H43	1.081522
C24	H44	1.082444
C25	C27	1.387244
C25	C26	1.389810
C26	C28	1.387703
C26	H45	1.083034
C27	C29	1.387632
C27	H46	1.082582
C28	C30	1.388694
C28	H47	1.082063
C29	C30	1.387924
C29	H48	1.082088
C30	H49	1.081675

Solvation input


CPCM Dielectric	-0.03616675Eh
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	-11427.12937320	Eh
Nuclear Repulsion	5551.99931693	Eh
Electronic Energy	-16979.12869013	Eh
One Electron Energy	-26934.43777596	Eh
Two Electron Energy	9955.30908583	Eh
Potential Energy	-22834.78101766	Eh
Kinetic Energy	11407.65164446	Eh
Virial Ratio	2.00170743
Dispersion correction	-0.030193377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-154.80608	155.23837	0.43229
y	37.12231	-37.57301	-0.45070
z	-60.18918	58.82626	-1.36291
μ [Debye]			3.81062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1293732	Eh
Final Single Point Energy	-11427.15956658
CPCM Dielectric	-0.03616675	Eh
Nuclear Repulsion	5551.99931693	Eh
Dispersion correction	-0.030193377	Eh

Report data

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