Tetramethrin_RR_CONF197_water

Title:	Tetramethrin_RR_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403879
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_RR_CONF197_water
O	-0.376127	0.409924	-0.556836
O	-1.858548	0.963920	-2.129700
O	2.325996	2.412424	-0.101718
O	2.065297	-2.013165	-1.096519
N	1.899333	0.274413	-0.850859
C	-3.666928	1.543165	0.408306
C	-4.054058	0.254858	-0.226635
C	-2.594166	0.502612	0.105794
C	-3.756680	2.813873	-0.398824
C	-3.947157	1.752919	1.876417
C	-4.808131	-0.802025	0.496031
C	-1.618759	0.661188	-0.981467
C	-4.644471	-2.113698	0.306130
C	0.670259	0.507063	-1.522512
C	-5.456900	-3.121081	1.059386
C	-3.643832	-2.687168	-0.649445
C	3.785374	0.556693	0.440301
C	3.715018	-0.740435	0.136963
C	4.855219	1.187073	1.250152
C	4.711118	-1.764735	0.533177
C	5.665485	0.099506	1.957502
C	5.981335	-1.071945	1.029207
C	2.621079	1.245313	-0.165368
C	2.490706	-0.970768	-0.666574
H	-4.271707	0.330487	-1.289787
H	-2.208990	-0.013917	0.977501
H	-3.004058	3.537358	-0.080179
H	-3.640851	2.653003	-1.468263
H	-4.735612	3.271873	-0.245131
H	-4.968813	2.107904	2.025543
H	-3.821572	0.841994	2.461343
H	-3.273480	2.505946	2.288921
H	-5.557493	-0.469713	1.209238
H	0.689808	1.497706	-1.975016
H	0.541269	-0.238098	-2.306743
H	-6.143164	-2.652122	1.764148
H	-6.042647	-3.740893	0.375980
H	-4.811202	-3.804040	1.617280
H	-4.116610	-3.419978	-1.307536
H	-3.163081	-1.937549	-1.275538
H	-2.859727	-3.222776	-0.107269
H	5.496786	1.785585	0.595867
H	4.424601	1.885170	1.971591
H	4.285111	-2.401202	1.315074
H	4.929799	-2.425803	-0.308415
H	6.589332	0.529263	2.345803
H	5.101063	-0.264593	2.820387
H	6.615455	-1.796204	1.541332
H	6.550340	-0.707787	0.169454

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	1.427196
O1	C12	1.337004
O2	C12	1.211439
O3	C23	1.205518
O4	C24	1.205163
N5	C14	1.419812
N5	C23	1.390490
N5	C24	1.390740
C6	C7	1.487533
C6	C8	1.524822
C6	C10	1.509263
C6	C9	1.508049
C7	C8	1.517622
C7	H25	1.087834
C7	C11	1.485892
C8	H26	1.083991
C8	C12	1.469252
C9	H27	1.091515
C9	H28	1.087656
C9	H29	1.091647
C10	H31	1.089814
C10	H30	1.091803
C10	H32	1.091352
C11	H33	1.086572
C11	C13	1.335415
C13	C16	1.497755
C13	C15	1.497416
C14	H34	1.089273
C14	H35	1.089459
C15	H38	1.092980
C15	H36	1.089757
C15	H37	1.092845
C16	H40	1.088597
C16	H41	1.093458
C16	H39	1.092526
C17	C19	1.482500
C17	C23	1.482098
C17	C18	1.333981
C18	C20	1.482697
C18	C24	1.482452
C19	H42	1.094492
C19	H43	1.092358
C19	C21	1.529600
C20	H44	1.094502
C20	C22	1.529528
C20	H45	1.092295
C21	C22	1.527675
C21	H47	1.093486
C21	H46	1.090395
C22	H48	1.090381
C22	H49	1.093413

Solvation input


CPCM Dielectric	-0.03602175Eh
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	-1094.86999121	Eh
Nuclear Repulsion	2055.54751404	Eh
Electronic Energy	-3150.41750524	Eh
One Electron Energy	-5573.19385800	Eh
Two Electron Energy	2422.77635276	Eh
Potential Energy	-2184.91371973	Eh
Kinetic Energy	1090.04372852	Eh
Virial Ratio	2.00442759
Dispersion correction	-0.022438411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21992	17.70343	1.48351
y	-5.75610	5.09435	-0.66175
z	12.30877	-10.59493	1.71384
μ [Debye]			6.00208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86999121	Eh
Final Single Point Energy	-1094.89242962
CPCM Dielectric	-0.03602175	Eh
Nuclear Repulsion	2055.54751404	Eh
Dispersion correction	-0.022438411	Eh

Report data

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