Tralomethrin_CONF115_water

Title:	Tralomethrin_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407612
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_CONF115_water
Br	4.021555	-2.515627	1.272815
Br	1.809979	-3.814349	-1.034402
Br	0.968610	-0.914417	-1.855110
Br	3.968353	-1.781521	-2.087020
O	-1.485714	0.688871	0.663125
O	-1.571556	-1.408992	1.420064
O	-5.622282	4.570173	1.009362
N	-3.356072	-1.086099	-1.537662
C	1.299090	-0.699590	2.578908
C	1.401703	-1.462230	1.299050
C	0.520010	-0.235231	1.361362
C	2.615392	-1.445512	0.419102
C	2.403914	0.231383	3.018052
C	0.602820	-1.372152	3.734851
C	-0.928490	-0.416517	1.183545
C	2.370478	-1.965450	-1.008467
C	-2.877107	0.640443	0.372270
C	-3.303608	2.013454	-0.077107
C	-3.128086	-0.341858	-0.690528
C	-4.245691	2.703561	0.669597
C	-2.746029	2.586386	-1.215013
C	-4.645524	3.970491	0.264702
C	-3.153423	3.851682	-1.603870
C	-4.105186	4.550804	-0.874495
C	-5.617305	5.933989	1.182838
C	-6.837126	6.587093	1.092051
C	-4.457378	6.629433	1.500752
C	-6.895877	7.954086	1.325683
C	-4.529742	7.997504	1.719973
C	-5.744600	8.665390	1.633770
H	0.866852	-2.406797	1.311314
H	0.913592	0.667723	0.909187
H	3.019139	-0.432784	0.333658
H	3.168050	-0.313088	3.573432
H	2.888172	0.746168	2.188682
H	1.996678	0.997149	3.679568
H	1.340110	-1.896554	4.344392
H	0.112910	-0.633988	4.371294
H	-0.141288	-2.101617	3.423758
H	-3.452357	0.333944	1.250756
H	-4.674739	2.260755	1.560224
H	-2.009446	2.051633	-1.801546
H	-2.733700	4.302221	-2.492994
H	-4.421738	5.532060	-1.203727
H	-7.732249	6.029477	0.847683
H	-3.507508	6.116209	1.582569
H	-7.848095	8.463505	1.258424
H	-3.627420	8.541413	1.966846
H	-5.793266	9.731638	1.809211

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	1.962464
Br2	C16	1.932164
Br3	C16	1.945947
Br4	C16	1.936572
O5	C15	1.342840
O5	C17	1.422293
O6	C15	1.206019
O7	C22	1.366819
O7	C25	1.374814
N8	C19	1.150438
C9	C11	1.518227
C9	C13	1.510031
C9	C10	1.493381
C9	C14	1.507759
C10	H31	1.085552
C10	C12	1.499209
C10	C11	1.512214
C11	C15	1.470590
C11	H32	1.083833
C12	C16	1.538919
C12	H33	1.093586
C13	H35	1.089662
C13	H34	1.090321
C13	H36	1.090799
C14	H37	1.090933
C14	H39	1.087472
C14	H38	1.090852
C17	H40	1.093888
C17	C19	1.468824
C17	C18	1.506321
C18	C21	1.390674
C18	C20	1.386122
C20	C22	1.388855
C20	H41	1.083225
C21	C23	1.384974
C21	H42	1.082837
C22	C24	1.387983
C23	H43	1.081524
C23	C24	1.388025
C24	H44	1.082341
C25	C27	1.389296
C25	C26	1.386633
C26	C28	1.388058
C26	H45	1.082542
C27	C29	1.387412
C27	H46	1.082749
C28	H47	1.082012
C28	C30	1.387916
C29	H48	1.082113
C29	C30	1.389022
C30	H49	1.081681

Solvation input


CPCM Dielectric	-0.03946544Eh
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	-11427.13074614	Eh
Nuclear Repulsion	5433.91741173	Eh
Electronic Energy	-16861.04815788	Eh
One Electron Energy	-26699.13135519	Eh
Two Electron Energy	9838.08319731	Eh
Potential Energy	-22834.78292491	Eh
Kinetic Energy	11407.65217876	Eh
Virial Ratio	2.00170750
Dispersion correction	-0.028624994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-129.28999	130.02229	0.73230
y	130.34852	-126.90157	3.44695
z	60.85621	-59.21118	1.64503
μ [Debye]			9.88490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13074614	Eh
Final Single Point Energy	-11427.15937114
CPCM Dielectric	-0.03946544	Eh
Nuclear Repulsion	5433.91741173	Eh
Dispersion correction	-0.028624994	Eh

Report data

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