Tralomethrin_CONF37_octanol

Title:	Tralomethrin_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403532
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_CONF37_octanol
Br	3.747504	0.145068	1.027047
Br	2.492037	-3.049638	1.017702
Br	0.736686	-2.346117	-1.486593
Br	3.844122	-2.036294	-1.641363
O	-2.425667	-0.175256	-0.611907
O	-1.930795	-0.745000	1.494363
O	-5.288282	3.947523	0.129180
N	-4.513435	-1.407468	-2.849300
C	0.439907	1.286142	1.092937
C	0.941323	-0.094621	0.816458
C	-0.314974	0.389052	0.129280
C	2.162805	-0.370832	-0.010688
C	1.084316	2.496599	0.460833
C	-0.092411	1.558085	2.477572
C	-1.607477	-0.237081	0.453628
C	2.313073	-1.831280	-0.470722
C	-3.736954	-0.685600	-0.460999
C	-4.704133	0.339259	0.091563
C	-4.153217	-1.087190	-1.806986
C	-4.489230	1.693150	-0.124265
C	-5.839570	-0.101348	0.758909
C	-5.422479	2.607486	0.348067
C	-6.770192	0.824270	1.205395
C	-6.565464	2.180939	1.009314
C	-4.059374	4.537700	0.267485
C	-3.256452	4.291466	1.374561
C	-3.667623	5.443124	-0.707512
C	-2.049622	4.964306	1.496700
C	-2.459466	6.112440	-0.569293
C	-1.644380	5.873658	0.528235
H	0.778933	-0.789024	1.635186
H	-0.210961	0.677348	-0.910632
H	2.173235	0.253617	-0.908356
H	1.906854	2.865535	1.074228
H	1.467945	2.308325	-0.542054
H	0.349745	3.300011	0.376901
H	-0.891311	2.301065	2.446619
H	-0.473999	0.670092	2.975410
H	0.709175	1.960907	3.099036
H	-3.747850	-1.584145	0.164978
H	-3.614420	2.038354	-0.661532
H	-5.998350	-1.159472	0.925984
H	-7.658015	0.488306	1.724625
H	-7.285894	2.906427	1.365394
H	-3.569970	3.593493	2.141324
H	-4.306187	5.625788	-1.562781
H	-1.426004	4.781006	2.362197
H	-2.154687	6.820206	-1.329421
H	-0.702648	6.396346	0.632384

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	1.963242
Br2	C16	1.931795
Br3	C16	1.944749
Br4	C16	1.938180
O5	C17	1.415167
O5	C15	1.344850
O6	C15	1.202350
O7	C25	1.370274
O7	C22	1.364412
N8	C19	1.148370
C9	C14	1.508154
C9	C13	1.509975
C9	C10	1.494779
C9	C11	1.517646
C10	H31	1.085763
C10	C12	1.500827
C10	C11	1.511435
C11	H32	1.084136
C11	C15	1.472348
C12	H33	1.093551
C12	C16	1.538545
C13	H34	1.090383
C13	H36	1.091838
C13	H35	1.090138
C14	H39	1.091340
C14	H37	1.091430
C14	H38	1.087191
C17	C18	1.513637
C17	C19	1.465002
C17	H40	1.095148
C18	C21	1.388777
C18	C20	1.387727
C20	H41	1.083104
C20	C22	1.389267
C21	H42	1.082937
C21	C23	1.386426
C22	C24	1.387662
C23	C24	1.385970
C23	H43	1.081990
C24	H44	1.082657
C25	C26	1.389580
C25	C27	1.387040
C26	H45	1.083229
C26	C28	1.387109
C27	C29	1.388068
C27	H46	1.082874
C28	H47	1.082397
C28	C30	1.388908
C29	H48	1.082413
C29	C30	1.387786
C30	H49	1.082085

Solvation input


CPCM Dielectric	-0.03075681Eh
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	-11427.14467141	Eh
Nuclear Repulsion	5622.12289834	Eh
Electronic Energy	-17049.26756975	Eh
One Electron Energy	-27074.24829589	Eh
Two Electron Energy	10024.98072614	Eh
Potential Energy	-22834.81197380	Eh
Kinetic Energy	11407.66730239	Eh
Virial Ratio	2.00170739
Dispersion correction	-0.031699400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-134.16627	134.49437	0.32811
y	107.68246	-106.00338	1.67908
z	24.29119	-23.10590	1.18528
μ [Debye]			5.29028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14467141	Eh
Final Single Point Energy	-11427.17637081
CPCM Dielectric	-0.03075681	Eh
Nuclear Repulsion	5622.12289834	Eh
Dispersion correction	-0.031699400	Eh

Report data

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