Tetramethrin_1R_CONF164_water

Title:	Tetramethrin_1R_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408255
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_CONF164_water
O	0.191623	0.721831	0.412954
O	1.729735	1.036904	1.998949
O	-2.689000	2.603470	-0.237600
O	-2.056900	-1.613889	1.327123
N	-2.077985	0.623069	0.774701
C	3.668774	1.171969	-0.470397
C	3.758285	-0.189942	0.146319
C	2.396943	0.381212	-0.209149
C	4.021944	2.368712	0.377457
C	4.035761	1.351416	-1.923258
C	4.252505	-1.370266	-0.591373
C	1.452229	0.747528	0.856765
C	5.212114	-2.193140	-0.158595
C	-0.841087	1.006236	1.357003
C	5.640386	-3.376648	-0.970266
C	5.919522	-2.003606	1.157098
C	-4.012172	0.588634	-0.475120
C	-3.832100	-0.648304	-0.008726
C	-5.148722	1.022726	-1.323057
C	-4.748814	-1.790895	-0.239731
C	-5.880175	-0.208321	-1.860951
C	-6.081223	-1.270251	-0.780560
C	-2.888924	1.437228	-0.008315
C	-2.575613	-0.675598	0.776367
H	3.981768	-0.178658	1.208565
H	1.929912	-0.028119	-1.098068
H	5.075965	2.612792	0.234524
H	3.870327	2.204113	1.441398
H	3.440988	3.244419	0.082515
H	3.707061	0.523086	-2.549211
H	5.117952	1.443406	-2.032941
H	3.585070	2.262898	-2.319597
H	3.790691	-1.574433	-1.552885
H	-0.863292	2.070400	1.588065
H	-0.689905	0.447347	2.279181
H	5.075324	-3.466503	-1.897721
H	5.514983	-4.304811	-0.406341
H	6.701803	-3.313816	-1.223718
H	6.293764	-0.987126	1.283061
H	6.771374	-2.676889	1.247033
H	5.260900	-2.208226	2.004005
H	-5.824117	1.645914	-0.728653
H	-4.793454	1.655519	-2.139321
H	-4.287519	-2.486429	-0.947782
H	-4.894917	-2.353639	0.684823
H	-6.842837	0.092100	-2.275042
H	-5.303045	-0.636191	-2.685001
H	-6.664661	-2.102364	-1.175621
H	-6.660663	-0.843571	0.042658

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	1.427797
O1	C12	1.336696
O2	C12	1.210509
O3	C23	1.205264
O4	C24	1.205315
N5	C23	1.390536
N5	C14	1.419792
N5	C24	1.390745
C6	C8	1.520231
C6	C9	1.508569
C6	C10	1.509200
C6	C7	1.497716
C7	H25	1.085559
C7	C11	1.477027
C7	C8	1.518495
C8	H26	1.084365
C8	C12	1.470661
C9	H28	1.087222
C9	H27	1.091314
C9	H29	1.091496
C10	H30	1.089032
C10	H31	1.091618
C10	H32	1.091332
C11	C13	1.336139
C11	H33	1.086030
C13	C16	1.505788
C13	C15	1.497637
C14	H35	1.088864
C14	H34	1.089187
C15	H37	1.093263
C15	H38	1.093065
C15	H36	1.089744
C16	H39	1.090484
C16	H40	1.089518
C16	H41	1.092201
C17	C23	1.483140
C17	C19	1.482963
C17	C18	1.334153
C18	C20	1.482984
C18	C24	1.481849
C19	H43	1.092213
C19	H42	1.094458
C19	C21	1.529650
C20	H45	1.092166
C20	H44	1.094485
C20	C22	1.529340
C21	H47	1.093257
C21	C22	1.528189
C21	H46	1.090157
C22	H48	1.090360
C22	H49	1.093387

Solvation input


CPCM Dielectric	-0.03707601Eh
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	-1094.86995854	Eh
Nuclear Repulsion	2028.76736297	Eh
Electronic Energy	-3123.63732151	Eh
One Electron Energy	-5519.66418294	Eh
Two Electron Energy	2396.02686143	Eh
Potential Energy	-2184.90923879	Eh
Kinetic Energy	1090.03928024	Eh
Virial Ratio	2.00443166
Dispersion correction	-0.021581025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.69890	-22.96896	-1.27007
y	-8.34745	7.63668	-0.71077
z	-10.46062	8.91210	-1.54852
μ [Debye]			5.40165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86995854	Eh
Final Single Point Energy	-1094.89153957
CPCM Dielectric	-0.03707601	Eh
Nuclear Repulsion	2028.76736297	Eh
Dispersion correction	-0.021581025	Eh

Report data

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