Tetramethrin_1R_CONF136_water

Title:	Tetramethrin_1R_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407018
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_CONF136_water
O	0.273169	1.375245	-0.787414
O	1.320010	1.996354	1.100022
O	-1.682248	0.496643	1.710475
O	-2.845224	1.506538	-2.562578
N	-2.022719	1.322441	-0.413887
C	3.742272	0.683839	-0.493255
C	3.317249	-0.169303	0.661449
C	2.273586	0.317102	-0.313990
C	4.225216	2.085025	-0.217357
C	4.436012	0.032832	-1.664345
C	3.616229	-1.620651	0.733691
C	1.272084	1.309379	0.107672
C	4.588421	-2.163392	1.471706
C	-0.875267	2.165215	-0.506999
C	4.799305	-3.645821	1.511383
C	5.537252	-1.363908	2.309721
C	-3.484717	-0.307401	0.304946
C	-3.830212	-0.001507	-0.946556
C	-4.178066	-1.298625	1.162158
C	-4.961543	-0.602788	-1.691402
C	-5.531855	-1.651631	0.543231
C	-5.435191	-1.863408	-0.966452
C	-2.304607	0.508749	0.677154
C	-2.885469	1.018591	-1.460885
H	3.316684	0.352034	1.614281
H	1.907214	-0.412927	-1.027650
H	4.005011	2.749453	-1.055372
H	5.308750	2.075764	-0.084254
H	3.793549	2.520169	0.681625
H	5.501659	-0.084638	-1.456870
H	4.339607	0.649639	-2.559471
H	4.032920	-0.952945	-1.893299
H	2.989457	-2.281226	0.141595
H	-1.014786	2.859242	-1.332068
H	-0.759473	2.733269	0.412739
H	4.698368	-4.026975	2.530829
H	5.808359	-3.907511	1.182963
H	4.089122	-4.179846	0.880614
H	6.569086	-1.561829	2.008977
H	5.464658	-1.650647	3.361782
H	5.375185	-0.289628	2.242032
H	-3.550620	-2.190442	1.257317
H	-4.301822	-0.908229	2.174639
H	-5.771710	0.129510	-1.763257
H	-4.666275	-0.828428	-2.718379
H	-5.927861	-2.547821	1.022103
H	-6.241623	-0.846174	0.750802
H	-6.403159	-2.169579	-1.363853
H	-4.737680	-2.679202	-1.174231

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	1.421826
O1	C12	1.342888
O2	C12	1.207887
O3	C23	1.206329
O4	C24	1.205587
N5	C14	1.426739
N5	C23	1.389937
N5	C24	1.390276
C6	C8	1.524359
C6	C10	1.508820
C6	C7	1.497277
C6	C9	1.507540
C7	C8	1.509074
C7	H25	1.086131
C7	C11	1.483583
C8	H26	1.084657
C8	C12	1.471536
C9	H29	1.088051
C9	H28	1.091718
C9	H27	1.091890
C10	H31	1.091327
C10	H30	1.091993
C10	H32	1.089339
C11	C13	1.335811
C11	H33	1.086177
C13	C15	1.497879
C13	C16	1.497239
C14	H35	1.087204
C14	H34	1.087142
C15	H36	1.093040
C15	H37	1.092946
C15	H38	1.089684
C16	H41	1.088543
C16	H40	1.092850
C16	H39	1.092841
C17	C18	1.333865
C17	C19	1.482589
C17	C23	1.482329
C18	C24	1.482455
C18	C20	1.481973
C19	C21	1.529846
C19	H43	1.092173
C19	H42	1.094569
C20	C22	1.529398
C20	H45	1.092144
C20	H44	1.094438
C21	H47	1.093443
C21	H46	1.090548
C21	C22	1.527526
C22	H49	1.093258
C22	H48	1.090243

Solvation input


CPCM Dielectric	-0.03942618Eh
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	-1094.86919596	Eh
Nuclear Repulsion	2057.18922169	Eh
Electronic Energy	-3152.05841766	Eh
One Electron Energy	-5576.80067015	Eh
Two Electron Energy	2424.74225250	Eh
Potential Energy	-2184.91446237	Eh
Kinetic Energy	1090.04526640	Eh
Virial Ratio	2.00442544
Dispersion correction	-0.022474646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.25223	-23.10267	-0.85044
y	-16.85410	15.24592	-1.60818
z	3.29456	-3.94540	-0.65084
μ [Debye]			4.91107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86919596	Eh
Final Single Point Energy	-1094.89167061
CPCM Dielectric	-0.03942618	Eh
Nuclear Repulsion	2057.18922169	Eh
Dispersion correction	-0.022474646	Eh

Report data

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