Tetramethrin_1R_CONF73_water

Title:	Tetramethrin_1R_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404075
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_CONF73_water
O	0.467912	1.834739	-1.046768
O	0.670258	1.335390	1.123849
O	-1.814149	0.298433	-2.512853
O	-2.277057	1.979312	1.687363
N	-1.803692	1.437330	-0.510810
C	3.700130	1.033900	0.363408
C	3.072429	-0.322846	0.431378
C	2.419342	0.762290	-0.409390
C	3.684139	1.892097	1.604284
C	4.933218	1.250358	-0.479894
C	3.641188	-1.504137	-0.244657
C	1.125312	1.322302	0.004384
C	3.772053	-2.730129	0.273668
C	-0.810897	2.414037	-0.830146
C	4.372793	-3.841107	-0.534377
C	3.363602	-3.126643	1.659349
C	-3.125732	-0.447764	-0.616523
C	-3.260433	0.051522	0.612690
C	-3.800471	-1.669019	-1.119030
C	-4.130851	-0.510050	1.673508
C	-4.383145	-2.447481	0.062142
C	-5.089956	-1.531404	1.060159
C	-2.190965	0.419219	-1.373320
C	-2.410844	1.261554	0.728818
H	2.558318	-0.517873	1.366362
H	2.549009	0.677320	-1.482420
H	4.620678	1.753608	2.147461
H	2.875561	1.646878	2.288587
H	3.606558	2.950833	1.349887
H	4.911959	0.697885	-1.418112
H	5.826931	0.944952	0.067774
H	5.041806	2.308259	-0.725484
H	3.982436	-1.350877	-1.264463
H	-1.056214	2.905198	-1.768239
H	-0.786932	3.163675	-0.040168
H	5.265329	-4.241497	-0.046315
H	4.652358	-3.518420	-1.537225
H	3.674179	-4.676445	-0.630393
H	2.649953	-3.953806	1.626273
H	2.912425	-2.322959	2.237435
H	4.228234	-3.490643	2.220346
H	-4.589476	-1.383111	-1.821732
H	-3.098888	-2.284472	-1.686660
H	-3.506807	-0.975793	2.442591
H	-4.681428	0.289172	2.175001
H	-5.077667	-3.202591	-0.307434
H	-3.577247	-2.983718	0.570756
H	-5.549372	-2.122557	1.853009
H	-5.901032	-1.002083	0.552414

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	1.341524
O1	C14	1.420515
O2	C12	1.208490
O3	C23	1.206281
O4	C24	1.204942
N5	C24	1.391477
N5	C23	1.389408
N5	C14	1.428837
C6	C7	1.496459
C6	C9	1.508818
C6	C8	1.520331
C6	C10	1.509476
C7	C8	1.520176
C7	H25	1.084685
C7	C11	1.475113
C8	C12	1.469468
C8	H26	1.084171
C9	H27	1.091479
C9	H29	1.091631
C9	H28	1.087291
C10	H31	1.091758
C10	H30	1.089005
C10	H32	1.091449
C11	C13	1.337476
C11	H33	1.086252
C13	C16	1.498055
C13	C15	1.499366
C14	H34	1.086940
C14	H35	1.089310
C15	H37	1.089948
C15	H36	1.093223
C15	H38	1.093193
C16	H40	1.087958
C16	H41	1.093070
C16	H39	1.092972
C17	C18	1.333565
C17	C19	1.482987
C17	C23	1.482630
C18	C24	1.483059
C18	C20	1.482675
C19	H43	1.092339
C19	C21	1.529928
C19	H42	1.094560
C20	H44	1.094457
C20	C22	1.529459
C20	H45	1.092422
C21	H46	1.090476
C21	C22	1.528011
C21	H47	1.093485
C22	H49	1.093540
C22	H48	1.090475

Solvation input


CPCM Dielectric	-0.04096077Eh
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	-1094.87023438	Eh
Nuclear Repulsion	2101.62516983	Eh
Electronic Energy	-3196.49540421	Eh
One Electron Energy	-5666.02919727	Eh
Two Electron Energy	2469.53379306	Eh
Potential Energy	-2184.91340190	Eh
Kinetic Energy	1090.04316752	Eh
Virial Ratio	2.00442833
Dispersion correction	-0.022569429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.59118	-19.91045	-0.31928
y	-18.87258	17.59112	-1.28146
z	5.98014	-6.32693	-0.34680
μ [Debye]			3.47059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87023438	Eh
Final Single Point Energy	-1094.89280381
CPCM Dielectric	-0.04096077	Eh
Nuclear Repulsion	2101.62516983	Eh
Dispersion correction	-0.022569429	Eh

Report data

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