Tralomethrin_CONF60_octanol

Title:	Tralomethrin_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407651
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_CONF60_octanol
Br	3.422300	-2.121743	-1.379361
Br	3.334889	0.909749	0.274296
Br	1.540779	-0.393886	2.499472
Br	4.364001	-1.590297	1.879233
O	-2.534386	-0.993935	0.874200
O	-1.429442	0.618668	-0.209567
O	-5.586816	2.870603	-2.373449
N	-5.271540	-1.268217	2.705941
C	-0.053766	-2.054105	-1.347217
C	0.884090	-1.193995	-0.558136
C	-0.451372	-1.556457	0.033053
C	2.146461	-1.720728	0.058694
C	0.155751	-3.543992	-1.463888
C	-0.665635	-1.444675	-2.583882
C	-1.478124	-0.510856	0.200689
C	2.806637	-0.769645	1.071211
C	-3.651389	-0.123495	1.006010
C	-4.356231	0.105065	-0.311280
C	-4.545311	-0.781894	1.960996
C	-4.643601	1.404291	-0.699564
C	-4.688966	-0.972749	-1.122475
C	-5.250814	1.628956	-1.928611
C	-5.307208	-0.733115	-2.339898
C	-5.582607	0.561336	-2.752356
C	-4.874695	3.979370	-1.998967
C	-3.485435	3.994167	-1.955963
C	-5.604886	5.126274	-1.722048
C	-2.833157	5.171037	-1.617135
C	-4.937827	6.299180	-1.398923
C	-3.551716	6.325761	-1.337576
H	0.958311	-0.178086	-0.932801
H	-0.468823	-2.330918	0.792437
H	1.967390	-2.669466	0.571987
H	0.804801	-3.781101	-2.307433
H	0.586839	-3.992079	-0.568493
H	-0.802626	-4.036117	-1.638790
H	-0.035583	-1.663614	-3.447717
H	-1.652823	-1.868031	-2.778548
H	-0.768181	-0.362734	-2.524491
H	-3.352049	0.833360	1.446793
H	-4.382919	2.227811	-0.046601
H	-4.469685	-1.988111	-0.816390
H	-5.570367	-1.562550	-2.982851
H	-6.054915	0.745902	-3.709056
H	-2.910011	3.103804	-2.178179
H	-6.686566	5.100478	-1.765621
H	-1.751593	5.181509	-1.577001
H	-5.509537	7.193545	-1.187126
H	-3.034392	7.239633	-1.076677

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	1.963818
Br2	C16	1.932482
Br3	C16	1.945127
Br4	C16	1.936944
O5	C15	1.342636
O5	C17	1.422229
O6	C15	1.202707
O7	C22	1.361053
O7	C25	1.369933
N8	C19	1.148417
C9	C11	1.520161
C9	C13	1.509064
C9	C14	1.508353
C9	C10	1.497335
C10	C11	1.504773
C10	H31	1.085336
C10	C12	1.500502
C11	C15	1.474993
C11	H32	1.084785
C12	H33	1.093453
C12	C16	1.538045
C13	H34	1.090438
C13	H36	1.091451
C13	H35	1.090115
C14	H39	1.088411
C14	H38	1.091634
C14	H37	1.091380
C17	C18	1.511388
C17	H40	1.095201
C17	C19	1.464440
C18	C20	1.386122
C18	C21	1.389400
C20	C22	1.389150
C20	H41	1.082821
C21	C23	1.386278
C21	H42	1.082928
C22	C24	1.388688
C23	C24	1.386207
C23	H43	1.081944
C24	H44	1.082781
C25	C27	1.387534
C25	C26	1.390004
C26	C28	1.387550
C26	H45	1.083162
C27	C29	1.387475
C27	H46	1.082865
C28	H47	1.082359
C28	C30	1.388477
C29	H48	1.082404
C29	C30	1.387722
C30	H49	1.082060

Solvation input


CPCM Dielectric	-0.03095034Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14515546	Eh
Nuclear Repulsion	5538.93101384	Eh
Electronic Energy	-16966.07616930	Eh
One Electron Energy	-26908.27185779	Eh
Two Electron Energy	9942.19568848	Eh
Potential Energy	-22834.81157399	Eh
Kinetic Energy	11407.66641853	Eh
Virial Ratio	2.00170751
Dispersion correction	-0.030056654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-157.58643	157.96411	0.37768
y	36.58600	-36.94015	-0.35415
z	-55.61738	54.40988	-1.20750
μ [Debye]			3.33946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14515546	Eh
Final Single Point Energy	-11427.17521211
CPCM Dielectric	-0.03095034	Eh
Nuclear Repulsion	5538.93101384	Eh
Dispersion correction	-0.030056654	Eh

Report data

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