Tralomethrin_CONF54_octanol

Title:	Tralomethrin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406409
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_octanol
Br	3.482253	-1.802202	-1.441181
Br	3.211128	0.937311	0.651410
Br	1.464016	-0.773041	2.615436
Br	4.349872	-1.725700	1.879825
O	-2.532593	-1.090071	0.854746
O	-1.456180	0.588486	-0.153304
O	-5.579352	2.823171	-2.291520
N	-5.225891	-1.460914	2.732506
C	-0.012123	-1.961219	-1.431726
C	0.892319	-1.142029	-0.563081
C	-0.444300	-1.578966	-0.025112
C	2.166690	-1.685995	0.012971
C	0.237718	-3.433823	-1.651449
C	-0.625103	-1.284593	-2.632548
C	-1.487328	-0.560879	0.200241
C	2.762808	-0.867704	1.172248
C	-3.659831	-0.239921	1.035269
C	-4.390583	0.016280	-0.262183
C	-4.523779	-0.941602	1.986769
C	-4.646035	1.324424	-0.643124
C	-4.774557	-1.048941	-1.068029
C	-5.274486	1.568812	-1.857818
C	-5.416556	-0.789443	-2.268552
C	-5.661187	0.513992	-2.673176
C	-4.780772	3.893497	-1.987963
C	-3.392796	3.820798	-2.009363
C	-5.423391	5.093184	-1.717127
C	-2.652750	4.963781	-1.742101
C	-4.669566	6.230352	-1.465708
C	-3.283032	6.170530	-1.469942
H	0.943738	-0.097164	-0.852993
H	-0.464542	-2.409912	0.671412
H	2.029346	-2.707109	0.378680
H	0.634985	-3.942560	-0.772897
H	-0.699718	-3.930070	-1.909045
H	0.930269	-3.593174	-2.478704
H	-1.604070	-1.712110	-2.858186
H	-0.746118	-0.210257	-2.508821
H	0.011864	-1.440830	-3.504792
H	-3.366232	0.707391	1.499869
H	-4.345107	2.140037	0.002592
H	-4.578445	-2.070879	-0.767672
H	-5.722164	-1.609509	-2.904671
H	-6.151770	0.714806	-3.617320
H	-2.884600	2.889758	-2.228824
H	-6.505441	5.135387	-1.709382
H	-1.571942	4.906330	-1.754054
H	-5.173550	7.165497	-1.257896
H	-2.697730	7.057376	-1.265708

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	1.964375
Br2	C16	1.931409
Br3	C16	1.943866
Br4	C16	1.937936
O5	C15	1.342013
O5	C17	1.423379
O6	C15	1.202915
O7	C22	1.361785
O7	C25	1.369480
N8	C19	1.148377
C9	C13	1.509722
C9	C11	1.520348
C9	C14	1.508490
C9	C10	1.497876
C10	H31	1.085558
C10	C11	1.505614
C10	C12	1.500585
C11	H32	1.084448
C11	C15	1.474853
C12	H33	1.093289
C12	C16	1.539117
C13	H34	1.090178
C13	H36	1.090583
C13	H35	1.091514
C14	H39	1.091305
C14	H38	1.088187
C14	H37	1.091815
C17	C18	1.510966
C17	H40	1.095196
C17	C19	1.464280
C18	C20	1.386222
C18	C21	1.389791
C20	C22	1.389301
C20	H41	1.082927
C21	C23	1.385914
C21	H42	1.083066
C22	C24	1.388161
C23	C24	1.386545
C23	H43	1.081920
C24	H44	1.082777
C25	C26	1.390043
C25	C27	1.387646
C26	C28	1.387626
C26	H45	1.083172
C27	H46	1.082900
C27	C29	1.387305
C28	H47	1.082400
C28	C30	1.388369
C29	H48	1.082443
C29	C30	1.387830
C30	H49	1.082029

Solvation input


CPCM Dielectric	-0.03060189Eh
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	-11427.14527564	Eh
Nuclear Repulsion	5548.00979114	Eh
Electronic Energy	-16975.15506678	Eh
One Electron Energy	-26926.42257770	Eh
Two Electron Energy	9951.26751092	Eh
Potential Energy	-22834.80829543	Eh
Kinetic Energy	11407.66301979	Eh
Virial Ratio	2.00170782
Dispersion correction	-0.030080177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-155.04739	155.43893	0.39154
y	37.00425	-37.37767	-0.37342
z	-59.72385	58.36783	-1.35602
μ [Debye]			3.71096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14527564	Eh
Final Single Point Energy	-11427.17535581
CPCM Dielectric	-0.03060189	Eh
Nuclear Repulsion	5548.00979114	Eh
Dispersion correction	-0.030080177	Eh

Report data

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