Tetramethrin_1R_CONF81_water

Title:	Tetramethrin_1R_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404071
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_CONF81_water
O	0.515555	1.664236	-1.281304
O	0.585933	1.527594	0.949998
O	-2.385273	2.228144	1.228648
O	-1.684551	-0.156807	-2.579461
N	-1.782305	1.312686	-0.808397
C	3.653733	1.140612	0.517578
C	3.046236	-0.224227	0.590582
C	2.459876	0.810756	-0.362380
C	3.512498	2.047888	1.714650
C	4.958142	1.349421	-0.213769
C	3.701669	-1.415247	0.020000
C	1.118106	1.358103	-0.121405
C	3.733133	-2.644824	0.545146
C	-0.784016	2.237680	-1.243810
C	4.461128	-3.753546	-0.154724
C	3.081806	-3.048208	1.832048
C	-3.283105	0.118810	0.467386
C	-3.077926	-0.586113	-0.645599
C	-4.201396	-0.266984	1.565520
C	-3.707882	-1.890982	-0.957920
C	-5.115048	-1.397585	1.089781
C	-4.345245	-2.461850	0.310159
C	-2.454774	1.347432	0.409382
C	-2.115088	0.152814	-1.496218
H	2.447247	-0.389699	1.479351
H	2.699439	0.665436	-1.409288
H	4.398402	1.946749	2.344293
H	2.649623	1.817215	2.333644
H	3.444854	3.094357	1.411481
H	5.030477	0.771554	-1.133402
H	5.801000	1.073454	0.422144
H	5.074525	2.401391	-0.478878
H	4.213856	-1.264453	-0.925622
H	-0.980197	2.544619	-2.267767
H	-0.817475	3.118608	-0.603981
H	4.928216	-3.420262	-1.081298
H	3.783645	-4.577495	-0.393911
H	5.241745	-4.173098	0.485059
H	2.555240	-2.239615	2.333494
H	3.824512	-3.442260	2.529442
H	2.365804	-3.855122	1.660205
H	-3.613431	-0.581497	2.433261
H	-4.784812	0.595970	1.893980
H	-4.457905	-1.754375	-1.742929
H	-2.965617	-2.580769	-1.366102
H	-5.613543	-1.848735	1.948223
H	-5.900848	-0.981584	0.453507
H	-5.007820	-3.286451	0.046085
H	-3.561422	-2.879608	0.947901

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	C12	1.342442
O1	C14	1.420960
O2	C12	1.208238
O3	C23	1.204857
O4	C24	1.206086
N5	C24	1.388937
N5	C14	1.428908
N5	C23	1.391549
C6	C7	1.495716
C6	C9	1.508668
C6	C10	1.509951
C6	C8	1.519350
C7	C8	1.524186
C7	H25	1.084472
C7	C11	1.474342
C8	C12	1.469015
C8	H26	1.083755
C9	H27	1.091561
C9	H29	1.091597
C9	H28	1.086700
C10	H31	1.091308
C10	H32	1.091086
C10	H30	1.088525
C11	C13	1.337396
C11	H33	1.085944
C13	C16	1.497686
C13	C15	1.499686
C14	H35	1.089282
C14	H34	1.086824
C15	H36	1.089857
C15	H38	1.093027
C15	H37	1.093200
C16	H39	1.087448
C16	H40	1.092359
C16	H41	1.092382
C17	C23	1.482906
C17	C19	1.482563
C17	C18	1.333323
C18	C20	1.482252
C18	C24	1.482101
C19	H42	1.094347
C19	C21	1.529492
C19	H43	1.092222
C20	H45	1.092417
C20	C22	1.529754
C20	H44	1.094274
C21	H47	1.093336
C21	H46	1.090393
C21	C22	1.527438
C22	H48	1.090279
C22	H49	1.093442

Solvation input


CPCM Dielectric	-0.04092156Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86988093	Eh
Nuclear Repulsion	2103.25309650	Eh
Electronic Energy	-3198.12297743	Eh
One Electron Energy	-5669.27902329	Eh
Two Electron Energy	2471.15604586	Eh
Potential Energy	-2184.92546298	Eh
Kinetic Energy	1090.05558205	Eh
Virial Ratio	2.00441656
Dispersion correction	-0.022535101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11917	-19.39037	-0.27120
y	-17.80056	16.44992	-1.35064
z	9.19789	-9.34040	-0.14251
μ [Debye]			3.52025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86988093	Eh
Final Single Point Energy	-1094.89241603
CPCM Dielectric	-0.04092156	Eh
Nuclear Repulsion	2103.2530965	Eh
Dispersion correction	-0.022535101	Eh

Report data

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