Tetramethrin_RS_CONF81_water

Title:	Tetramethrin_RS_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464588
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_CONF81_water
O	1.132058	-1.749707	-1.011491
O	1.817739	-1.535929	1.112362
O	-1.623962	-1.435674	-2.759399
O	-1.152523	-1.190945	1.754991
N	-1.157075	-1.652606	-0.511763
C	4.162710	0.170434	0.011812
C	3.003422	1.100080	0.074852
C	2.860931	-0.263706	-0.630370
C	5.251334	0.507244	-0.981737
C	4.700093	-0.495593	1.254454
C	2.267140	1.399808	1.324548
C	1.928616	-1.235067	-0.051180
C	1.011115	1.854524	1.343006
C	-0.010377	-2.499255	-0.626648
C	0.311668	2.182723	2.624402
C	0.223625	2.067694	0.080785
C	-2.803616	-0.142049	-1.089382
C	-2.665656	-0.075964	0.235028
C	-3.756741	0.663140	-1.889914
C	-3.458653	0.797685	1.132442
C	-4.289177	1.813998	-1.034644
C	-4.664519	1.352065	0.372275
C	-1.827920	-1.125365	-1.612124
C	-1.586022	-1.006489	0.645173
H	3.018400	1.913416	-0.646417
H	2.834848	-0.217614	-1.712400
H	4.852415	0.990973	-1.873979
H	5.980190	1.185006	-0.533967
H	5.783528	-0.391798	-1.297864
H	5.141079	-1.463193	1.009289
H	5.492020	0.124695	1.678472
H	3.961232	-0.655723	2.033930
H	2.789427	1.261834	2.265991
H	0.138926	-3.035748	0.307496
H	-0.179069	-3.223253	-1.418682
H	0.948286	2.023009	3.494453
H	-0.022748	3.223349	2.633686
H	-0.586354	1.570592	2.742943
H	-0.830201	2.248313	0.292437
H	0.590273	2.935627	-0.473748
H	0.286254	1.214420	-0.597829
H	-3.270950	1.038500	-2.793327
H	-4.575656	0.022041	-2.230789
H	-3.774893	0.246862	2.021030
H	-2.819831	1.610990	1.493514
H	-3.524236	2.592710	-0.967004
H	-5.153088	2.263811	-1.524612
H	-5.433904	0.578138	0.305703
H	-5.099723	2.178704	0.934522

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	1.349650
O1	C14	1.419537
O2	C12	1.206914
O3	C23	1.205873
O4	C24	1.205671
N5	C24	1.392826
N5	C14	1.430010
N5	C23	1.392412
C6	C10	1.508818
C6	C8	1.515092
C6	C9	1.511847
C6	C7	1.487335
C7	H25	1.087184
C7	C11	1.481110
C7	C8	1.541932
C8	C12	1.465679
C8	H26	1.083325
C9	H27	1.090516
C9	H29	1.091533
C9	H28	1.091371
C10	H31	1.091649
C10	H30	1.091249
C10	H32	1.085882
C11	C13	1.335929
C11	H33	1.085419
C13	C16	1.502925
C13	C15	1.496301
C14	H34	1.087539
C14	H35	1.086254
C15	H36	1.089853
C15	H37	1.093079
C15	H38	1.093252
C16	H40	1.093273
C16	H41	1.092024
C16	H39	1.089940
C17	C19	1.482440
C17	C23	1.480592
C17	C18	1.333215
C18	C24	1.483140
C18	C20	1.482383
C19	C21	1.529526
C19	H42	1.092265
C19	H43	1.094452
C20	C22	1.529478
C20	H45	1.095414
C20	H44	1.092246
C21	C22	1.527640
C21	H46	1.093665
C21	H47	1.090295
C22	H49	1.090347
C22	H48	1.093320

Solvation input


CPCM Dielectric	-0.04449084Eh
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	-1094.86566906	Eh
Nuclear Repulsion	2224.89823077	Eh
Electronic Energy	-3319.76389983	Eh
One Electron Energy	-5912.43137922	Eh
Two Electron Energy	2592.66747939	Eh
Potential Energy	-2184.90943915	Eh
Kinetic Energy	1090.04377008	Eh
Virial Ratio	2.00442358
Dispersion correction	-0.028806893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06197	-7.26782	-1.20585
y	19.77318	-18.08287	1.69030
z	4.96723	-5.82433	-0.85710
μ [Debye]			5.70961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86566906	Eh
Final Single Point Energy	-1094.89447595
CPCM Dielectric	-0.04449084	Eh
Nuclear Repulsion	2224.89823077	Eh
Dispersion correction	-0.028806893	Eh

Report data

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