Tetramethrin_1R_CONF151_octanol

Title:	Tetramethrin_1R_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408327
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF151_octanol
O	0.240834	1.068522	-0.601001
O	1.504275	2.075482	0.949387
O	-1.800394	0.098280	1.706747
O	-2.900518	1.623615	-2.427846
N	-2.053456	1.114794	-0.341822
C	3.785740	0.545905	-0.600340
C	3.483186	-0.140845	0.694704
C	2.348700	0.182378	-0.247371
C	4.250620	1.980398	-0.574923
C	4.402003	-0.258026	-1.718414
C	3.839461	-1.561720	0.943209
C	1.358350	1.209158	0.121437
C	4.977192	-1.969364	1.511516
C	-0.873097	1.909482	-0.321872
C	5.254881	-3.422139	1.748150
C	6.057044	-1.032193	1.956572
C	-3.689988	-0.385775	0.269375
C	-4.008528	0.062471	-0.945797
C	-4.495056	-1.346527	1.062817
C	-5.212844	-0.335688	-1.714369
C	-5.897398	-1.448970	0.460434
C	-5.855839	-1.562154	-1.062964
C	-2.420590	0.257066	0.687160
C	-2.965506	1.024234	-1.385982
H	3.538274	0.510539	1.563047
H	1.943931	-0.648798	-0.815150
H	5.342399	2.009104	-0.550086
H	3.893531	2.534116	0.290864
H	3.931862	2.515075	-1.472643
H	4.209328	0.213238	-2.684428
H	4.020097	-1.277879	-1.764900
H	5.485590	-0.318408	-1.591048
H	3.114454	-2.312375	0.641410
H	-0.946313	2.674875	-1.093305
H	-0.770562	2.393954	0.647502
H	5.424934	-3.622801	2.809560
H	6.162242	-3.738557	1.226556
H	4.435684	-4.059016	1.413841
H	5.853208	0.008945	1.710758
H	7.012659	-1.300095	1.498078
H	6.207849	-1.096965	3.037826
H	-3.999821	-2.323069	1.061446
H	-4.539617	-1.034120	2.108873
H	-5.915586	0.503710	-1.739096
H	-4.951713	-0.538393	-2.755954
H	-6.416436	-2.309157	0.885871
H	-6.474862	-0.563938	0.743339
H	-6.864879	-1.696495	-1.455672
H	-5.291206	-2.456206	-1.343427

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.423365
O1	C12	1.338110
O2	C12	1.207192
O3	C23	1.203916
O4	C24	1.203728
N5	C14	1.423086
N5	C23	1.388988
N5	C24	1.389355
C6	C9	1.508154
C6	C10	1.508700
C6	C8	1.523753
C6	C7	1.496764
C7	H25	1.086902
C7	C8	1.509648
C7	C11	1.485790
C8	H26	1.084926
C8	C12	1.473462
C9	H27	1.092439
C9	H29	1.092423
C9	H28	1.087981
C10	H32	1.092716
C10	H30	1.091969
C10	H31	1.090006
C11	H33	1.086370
C11	C13	1.335507
C13	C15	1.497886
C13	C16	1.497479
C14	H35	1.088537
C14	H34	1.089172
C15	H36	1.093515
C15	H37	1.093382
C15	H38	1.090164
C16	H40	1.093247
C16	H41	1.093640
C16	H39	1.089010
C17	C18	1.333805
C17	C19	1.483485
C17	C23	1.482957
C18	C24	1.485478
C18	C20	1.483108
C19	C21	1.529681
C19	H43	1.092619
C19	H42	1.094940
C20	H45	1.092785
C20	C22	1.530356
C20	H44	1.095010
C21	H47	1.093975
C21	H46	1.091017
C21	C22	1.528162
C22	H48	1.091068
C22	H49	1.093983

Solvation input


CPCM Dielectric	-0.03053231Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87904951	Eh
Nuclear Repulsion	2039.77930839	Eh
Electronic Energy	-3134.65835790	Eh
One Electron Energy	-5541.78340534	Eh
Two Electron Energy	2407.12504744	Eh
Potential Energy	-2184.91493227	Eh
Kinetic Energy	1090.03588277	Eh
Virial Ratio	2.00444313
Dispersion correction	-0.022410523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.79471	-23.77352	-0.97881
y	-14.99928	13.50701	-1.49227
z	2.05940	-2.61544	-0.55605
μ [Debye]			4.75127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87904951	Eh
Final Single Point Energy	-1094.90146003
CPCM Dielectric	-0.03053231	Eh
Nuclear Repulsion	2039.77930839	Eh
Dispersion correction	-0.022410523	Eh

Report data

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