Tralomethrin_CONF57_octanol

Title:	Tralomethrin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443620
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_CONF57_octanol
Br	3.728873	0.052273	1.416894
Br	2.320299	-3.103329	1.332112
Br	1.003855	-2.407685	-1.428819
Br	4.112345	-2.227250	-1.106043
O	-2.242567	-0.004521	-0.974503
O	-1.914799	-0.723050	1.115302
O	-5.277411	4.000824	0.259530
N	-4.435699	-0.549498	-3.379052
C	0.497863	1.326841	0.967673
C	0.971381	-0.082641	0.815270
C	-0.158580	0.413188	-0.054514
C	2.284140	-0.441109	0.184059
C	1.286082	2.475655	0.385830
C	-0.205501	1.686984	2.252257
C	-1.499960	-0.167998	0.131788
C	2.429381	-1.924950	-0.195919
C	-3.586653	-0.466719	-0.909870
C	-4.461370	0.445581	-0.082783
C	-4.044912	-0.505431	-2.299746
C	-4.442531	1.812701	-0.334796
C	-5.257416	-0.082743	0.921177
C	-5.214564	2.654518	0.452392
C	-6.045929	0.769864	1.681177
C	-6.019844	2.136038	1.460797
C	-4.214310	4.700656	-0.245050
C	-4.504710	5.706307	-1.155690
C	-2.907844	4.478938	0.174043
C	-3.478347	6.497118	-1.651947
C	-1.890576	5.268816	-0.341924
C	-2.167173	6.277749	-1.254738
H	0.667335	-0.735500	1.627562
H	0.083962	0.659292	-1.082150
H	2.454965	0.147345	-0.721293
H	2.045825	2.821090	1.087716
H	1.780305	2.231218	-0.554589
H	0.618292	3.315395	0.186471
H	0.528231	2.034055	2.981557
H	-0.917584	2.498011	2.089463
H	-0.740360	0.853501	2.701227
H	-3.633100	-1.489458	-0.521759
H	-3.832726	2.211898	-1.136870
H	-5.260704	-1.148234	1.112495
H	-6.672353	0.368780	2.466804
H	-6.622713	2.803778	2.063319
H	-5.528620	5.871969	-1.466360
H	-2.676944	3.705978	0.896908
H	-3.708766	7.283696	-2.358670
H	-0.872440	5.095619	-0.017980
H	-1.367209	6.890261	-1.649283

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	1.962285
Br2	C16	1.932707
Br3	C16	1.945559
Br4	C16	1.937028
O5	C17	1.422804
O5	C15	1.342412
O6	C15	1.203110
O7	C25	1.369142
O7	C22	1.361501
N8	C19	1.148720
C9	C13	1.509836
C9	C14	1.508171
C9	C10	1.494686
C9	C11	1.520048
C10	C12	1.500088
C10	H31	1.085581
C10	C11	1.509696
C11	C15	1.473698
C11	H32	1.084172
C12	C16	1.538591
C12	H33	1.093216
C13	H34	1.090495
C13	H36	1.091261
C13	H35	1.090135
C14	H39	1.087356
C14	H38	1.091480
C14	H37	1.091192
C17	C18	1.510462
C17	H40	1.094889
C17	C19	1.463986
C18	C21	1.385912
C18	C20	1.390281
C20	H41	1.083763
C20	C22	1.387212
C21	H42	1.082536
C21	C23	1.387909
C22	C24	1.390747
C23	C24	1.384081
C23	H43	1.081890
C24	H44	1.082756
C25	C27	1.389839
C25	C26	1.387419
C26	H45	1.082752
C26	C28	1.387470
C27	H46	1.083197
C27	C29	1.387430
C28	H47	1.082245
C28	C30	1.387471
C29	H48	1.082376
C29	C30	1.388410
C30	H49	1.082025

Solvation input


CPCM Dielectric	-0.03198288Eh
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	-11427.14484237	Eh
Nuclear Repulsion	5601.08631480	Eh
Electronic Energy	-17028.23115717	Eh
One Electron Energy	-27032.11288939	Eh
Two Electron Energy	10003.88173221	Eh
Potential Energy	-22834.81495463	Eh
Kinetic Energy	11407.67011226	Eh
Virial Ratio	2.00170716
Dispersion correction	-0.031305789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-135.03311	135.52950	0.49640
y	113.80531	-112.41586	1.38945
z	5.07527	-4.09067	0.98459
μ [Debye]			4.50866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14484237	Eh
Final Single Point Energy	-11427.17614816
CPCM Dielectric	-0.03198288	Eh
Nuclear Repulsion	5601.0863148	Eh
Dispersion correction	-0.031305789	Eh

Report data

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