Tetramethrin_RS_CONF6_water

Title:	Tetramethrin_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464579
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF6_water
O	1.212801	-1.827064	-1.085748
O	1.292320	-1.270823	1.077050
O	-1.146557	-0.582791	-2.677770
O	-1.590944	-2.141813	1.570921
N	-1.099871	-1.644352	-0.633860
C	4.071021	-0.043915	0.506695
C	3.108621	0.993715	0.047706
C	2.962596	-0.459206	-0.440277
C	5.442300	-0.026668	-0.129244
C	4.110300	-0.505112	1.942873
C	2.091332	1.607839	0.934132
C	1.773707	-1.211729	-0.029230
C	1.013084	2.266711	0.499828
C	-0.003996	-2.528783	-0.884797
C	0.037604	2.881840	1.455003
C	0.674026	2.431791	-0.948371
C	-2.559608	0.128723	-0.841933
C	-2.675614	-0.324415	0.406839
C	-3.332087	1.257603	-1.414722
C	-3.588649	0.228768	1.435604
C	-4.511605	1.583750	-0.497150
C	-4.104201	1.593227	0.975233
C	-1.540297	-0.689519	-1.542392
C	-1.748534	-1.468142	0.584561
H	3.473202	1.642339	-0.743522
H	3.261693	-0.630638	-1.467330
H	6.101687	0.659210	0.405695
H	5.897848	-1.018073	-0.099544
H	5.404470	0.293204	-1.171202
H	4.451481	-1.539902	2.001909
H	4.827515	0.105780	2.493998
H	3.160237	-0.439759	2.463853
H	2.246385	1.527231	2.005306
H	0.067091	-3.243482	-0.065908
H	-0.168108	-3.075850	-1.809518
H	0.316645	2.713893	2.494838
H	-0.042053	3.960064	1.294728
H	-0.965842	2.472954	1.303176
H	1.417341	2.010072	-1.620695
H	-0.283763	1.958073	-1.174362
H	0.553613	3.488350	-1.198531
H	-2.671789	2.124771	-1.520536
H	-3.675607	1.014295	-2.422506
H	-4.418557	-0.467558	1.592117
H	-3.075135	0.308646	2.396361
H	-4.933011	2.550265	-0.774856
H	-5.300526	0.842002	-0.649480
H	-4.949899	1.891673	1.595713
H	-3.321651	2.342075	1.128947

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	1.345170
O1	C14	1.418938
O2	C12	1.207924
O3	C23	1.206443
O4	C24	1.204813
N5	C14	1.430430
N5	C23	1.389644
N5	C24	1.391533
C6	C10	1.508924
C6	C9	1.511662
C6	C8	1.515859
C6	C7	1.487804
C7	C11	1.482490
C7	H25	1.086128
C7	C8	1.539620
C8	C12	1.465847
C8	H26	1.083368
C9	H28	1.091462
C9	H29	1.090608
C9	H27	1.091503
C10	H31	1.091478
C10	H30	1.091183
C10	H32	1.085500
C11	H33	1.085335
C11	C13	1.336170
C13	C15	1.497433
C13	C16	1.496493
C14	H35	1.086887
C14	H34	1.089232
C15	H36	1.089645
C15	H37	1.092978
C15	H38	1.094140
C16	H39	1.087375
C16	H41	1.092427
C16	H40	1.092172
C17	C18	1.333500
C17	C23	1.482956
C17	C19	1.482964
C18	C24	1.482961
C18	C20	1.482566
C19	C21	1.529566
C19	H42	1.095066
C19	H43	1.092169
C20	H45	1.092305
C20	H44	1.094584
C20	C22	1.529537
C21	H47	1.093522
C21	C22	1.527737
C21	H46	1.090346
C22	H49	1.093977
C22	H48	1.090537

Solvation input


CPCM Dielectric	-0.04275033Eh
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	-1094.86681107	Eh
Nuclear Repulsion	2232.24790061	Eh
Electronic Energy	-3327.11471168	Eh
One Electron Energy	-5927.28043918	Eh
Two Electron Energy	2600.16572750	Eh
Potential Energy	-2184.92149174	Eh
Kinetic Energy	1090.05468066	Eh
Virial Ratio	2.00441458
Dispersion correction	-0.028188510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69773	-7.38246	-0.68473
y	20.19664	-18.75278	1.44386
z	5.71781	-6.34698	-0.62918
μ [Debye]			4.36528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86681107	Eh
Final Single Point Energy	-1094.89499958
CPCM Dielectric	-0.04275033	Eh
Nuclear Repulsion	2232.24790061	Eh
Dispersion correction	-0.028188510	Eh

Report data

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