Tralomethrin_CONF71_octanol

Title:	Tralomethrin_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414458
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_CONF71_octanol
Br	3.218272	-3.127420	-0.941807
Br	3.793329	0.202494	-0.207376
Br	1.911659	-0.060784	2.294140
Br	4.414925	-1.905233	2.045650
O	-2.132837	-0.102594	1.032978
O	-0.989932	0.674789	-0.722210
O	-5.528279	2.963457	-2.818167
N	-4.407455	1.019284	3.137134
C	-0.206166	-2.412771	-0.850481
C	0.942601	-1.556133	-0.416107
C	-0.383986	-1.416350	0.283851
C	2.123305	-2.106700	0.327842
C	-0.290417	-3.865707	-0.447355
C	-0.801401	-2.144073	-2.210571
C	-1.157094	-0.174247	0.113143
C	3.002189	-1.054928	1.027683
C	-3.026372	0.993608	0.918671
C	-3.964910	0.860872	-0.259601
C	-3.789430	0.994627	2.169310
C	-4.285194	1.998221	-0.985049
C	-4.508626	-0.373949	-0.590426
C	-5.184215	1.900647	-2.040349
C	-5.377664	-0.459432	-1.667156
C	-5.726425	0.671025	-2.389304
C	-5.581670	4.230493	-2.300853
C	-5.099795	5.255947	-3.101411
C	-6.149995	4.503443	-1.062414
C	-5.185857	6.567287	-2.656157
C	-6.214783	5.818051	-0.623962
C	-5.735765	6.854054	-1.414712
H	1.179520	-0.757164	-1.111804
H	-0.484534	-1.877533	1.259947
H	1.805720	-2.823513	1.089558
H	0.232614	-4.499553	-1.164450
H	0.119121	-4.065769	0.542799
H	-1.334797	-4.181937	-0.429932
H	-0.305718	-2.769743	-2.954609
H	-1.863728	-2.394308	-2.223556
H	-0.694159	-1.110487	-2.532134
H	-2.483049	1.942770	0.864456
H	-3.830861	2.946645	-0.724960
H	-4.263202	-1.262476	-0.022974
H	-5.800893	-1.416543	-1.941747
H	-6.413935	0.602766	-3.222953
H	-4.667256	5.028156	-4.067648
H	-6.540699	3.707046	-0.441381
H	-4.813927	7.366430	-3.284185
H	-6.652126	6.030650	0.343033
H	-5.794524	7.876936	-1.066842

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	1.962863
Br2	C16	1.931938
Br3	C16	1.944606
Br4	C16	1.937808
O5	C17	1.418848
O5	C15	1.342872
O6	C15	1.202755
O7	C25	1.369615
O7	C22	1.361230
N8	C19	1.148584
C9	C13	1.510176
C9	C14	1.508757
C9	C10	1.497389
C9	C11	1.520258
C10	H31	1.085577
C10	C11	1.506424
C10	C12	1.500215
C11	H32	1.084234
C11	C15	1.472976
C12	H33	1.093111
C12	C16	1.538973
C13	H35	1.090023
C13	H36	1.091345
C13	H34	1.090664
C14	H38	1.091478
C14	H37	1.091218
C14	H39	1.087752
C17	H40	1.095010
C17	C19	1.465045
C17	C18	1.512216
C18	C21	1.389192
C18	C20	1.386513
C20	H41	1.083316
C20	C22	1.389754
C21	H42	1.082458
C21	C23	1.386320
C22	C24	1.388428
C23	H43	1.081936
C23	C24	1.386025
C24	H44	1.082728
C25	C26	1.387318
C25	C27	1.389686
C26	H45	1.082863
C26	C28	1.387541
C27	C29	1.387311
C27	H46	1.082857
C28	C30	1.387739
C28	H47	1.082303
C29	C30	1.388541
C29	H48	1.082380
C30	H49	1.082014

Solvation input


CPCM Dielectric	-0.03148858Eh
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	-11427.14542260	Eh
Nuclear Repulsion	5457.19513355	Eh
Electronic Energy	-16884.34055614	Eh
One Electron Energy	-26744.97570536	Eh
Two Electron Energy	9860.63514922	Eh
Potential Energy	-22834.81694617	Eh
Kinetic Energy	11407.67152357	Eh
Virial Ratio	2.00170709
Dispersion correction	-0.029396573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-172.98648	172.60071	-0.38577
y	53.00003	-53.79483	-0.79480
z	-48.87417	48.01914	-0.85503
μ [Debye]			3.12507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1454226	Eh
Final Single Point Energy	-11427.17481917
CPCM Dielectric	-0.03148858	Eh
Nuclear Repulsion	5457.19513355	Eh
Dispersion correction	-0.029396573	Eh

Report data

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