Tralomethrin_CONF48_octanol

Title:	Tralomethrin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464699
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF48_octanol
Br	3.699706	0.524586	-0.007927
Br	2.483537	-1.089060	2.803824
Br	1.043335	-3.164260	0.960382
Br	4.144520	-2.799931	0.748059
O	-2.443824	-1.228516	-1.035430
O	-1.878264	-0.313322	0.923727
O	-3.991465	3.302524	-2.415315
N	-5.091147	-2.655089	-2.397013
C	0.399964	0.761484	-1.099842
C	0.934809	-0.091408	0.010119
C	-0.231696	-0.588713	-0.797656
C	2.254149	-0.802632	-0.072247
C	1.112286	0.861467	-2.426390
C	-0.296248	2.041724	-0.706833
C	-1.565033	-0.683484	-0.175896
C	2.477613	-1.853596	1.028717
C	-3.806665	-1.209092	-0.640892
C	-4.380983	0.191082	-0.613624
C	-4.506246	-2.024224	-1.636421
C	-3.939665	1.135684	-1.530538
C	-5.335864	0.522838	0.335520
C	-4.450315	2.422992	-1.479209
C	-5.857630	1.808524	0.356070
C	-5.420383	2.766580	-0.544244
C	-3.745406	4.605176	-2.073852
C	-3.151521	4.956433	-0.867232
C	-4.060737	5.572557	-3.017166
C	-2.887055	6.293957	-0.609117
C	-3.778684	6.904395	-2.749487
C	-3.199139	7.272558	-1.543285
H	0.684682	0.278436	0.999624
H	-0.032423	-1.342823	-1.551674
H	2.361520	-1.312235	-1.033736
H	1.849862	1.664475	-2.412216
H	1.618848	-0.059511	-2.714995
H	0.391633	1.092370	-3.212887
H	0.439221	2.843003	-0.615763
H	-1.015512	2.341556	-1.470985
H	-0.819681	1.972347	0.245292
H	-3.945059	-1.692079	0.332768
H	-3.196370	0.892212	-2.280159
H	-5.667934	-0.213174	1.056773
H	-6.608760	2.072154	1.088779
H	-5.832554	3.767183	-0.513261
H	-2.891976	4.203403	-0.133196
H	-4.518258	5.282418	-3.954817
H	-2.427181	6.568614	0.331539
H	-4.022859	7.656993	-3.488027
H	-2.988081	8.312996	-1.334196

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	1.963487
Br2	C16	1.932758
Br3	C16	1.944136
Br4	C16	1.937240
O5	C15	1.344668
O5	C17	1.418934
O6	C15	1.201792
O7	C25	1.368957
O7	C22	1.363970
N8	C19	1.148303
C9	C14	1.509365
C9	C13	1.509016
C9	C10	1.498498
C9	C11	1.520968
C10	C12	1.501094
C10	C11	1.503511
C10	H31	1.085573
C11	H32	1.084866
C11	C15	1.474230
C12	H33	1.093474
C12	C16	1.538370
C13	H35	1.089999
C13	H34	1.090432
C13	H36	1.091437
C14	H37	1.091447
C14	H39	1.088732
C14	H38	1.091407
C17	C18	1.513629
C17	C19	1.464559
C17	H40	1.095647
C18	C21	1.386627
C18	C20	1.388440
C20	H41	1.083373
C20	C22	1.385843
C21	H42	1.082677
C21	C23	1.387678
C22	C24	1.390412
C23	C24	1.385504
C23	H43	1.081924
C24	H44	1.082613
C25	C26	1.389969
C25	C27	1.387480
C26	C28	1.387637
C26	H45	1.083156
C27	H46	1.082911
C27	C29	1.387443
C28	H47	1.082476
C28	C30	1.388426
C29	H48	1.082343
C29	C30	1.387926
C30	H49	1.082024

Solvation input


CPCM Dielectric	-0.03171004Eh
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	-11427.14470817	Eh
Nuclear Repulsion	5550.79223409	Eh
Electronic Energy	-16977.93694226	Eh
One Electron Energy	-26931.98706468	Eh
Two Electron Energy	9954.05012241	Eh
Potential Energy	-22834.81349048	Eh
Kinetic Energy	11407.66878231	Eh
Virial Ratio	2.00170727
Dispersion correction	-0.031321444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-139.34936	139.48570	0.13634
y	102.35821	-100.62693	1.73128
z	-60.83438	60.99691	0.16253
μ [Debye]			4.43348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14470817	Eh
Final Single Point Energy	-11427.17602961
CPCM Dielectric	-0.03171004	Eh
Nuclear Repulsion	5550.79223409	Eh
Dispersion correction	-0.031321444	Eh

Report data

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