Tetramethrin_RS_CONF213_water

Title:	Tetramethrin_RS_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406548
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_RS_CONF213_water
O	1.173020	-1.391238	-0.481258
O	2.631057	-2.634158	-1.617297
O	-1.333693	-0.534112	-2.539200
O	-1.238895	-1.900844	1.787276
N	-1.099367	-1.577154	-0.493376
C	3.550572	0.061786	0.677864
C	3.034932	0.880852	-0.458157
C	3.371705	-0.586443	-0.690948
C	4.991200	0.280950	1.076745
C	2.680605	-0.325962	1.849580
C	1.651811	1.410637	-0.580964
C	2.377782	-1.632666	-0.980439
C	1.075689	2.286947	0.245318
C	0.103542	-2.290547	-0.754020
C	-0.314399	2.787158	-0.011831
C	1.732914	2.846851	1.468744
C	-2.697960	0.078447	-0.636662
C	-2.660896	-0.313403	0.638466
C	-3.619051	1.099971	-1.190155
C	-3.519509	0.226048	1.720316
C	-4.733627	1.379905	-0.180616
C	-4.191887	1.514406	1.241509
C	-1.659539	-0.665179	-1.385852
C	-1.609434	-1.347956	0.782211
H	3.783963	1.527089	-0.911586
H	4.294789	-0.773513	-1.226652
H	5.065660	1.107537	1.786477
H	5.403698	-0.608040	1.557314
H	5.620628	0.520593	0.218820
H	2.903536	-1.344417	2.173154
H	2.900527	0.331685	2.691298
H	1.614978	-0.256779	1.655151
H	1.096731	1.104911	-1.462962
H	0.163392	-3.162770	-0.103830
H	0.112267	-2.619109	-1.792308
H	-0.331280	3.877528	-0.096185
H	-0.738825	2.370137	-0.925919
H	-0.981927	2.531507	0.816588
H	1.194007	2.550951	2.372621
H	2.771443	2.540028	1.579196
H	1.709606	3.939658	1.441682
H	-3.052463	2.011987	-1.405463
H	-4.029647	0.765826	-2.145517
H	-4.268280	-0.524114	1.993778
H	-2.927961	0.404179	2.621065
H	-5.265162	2.288331	-0.467331
H	-5.461941	0.564688	-0.214577
H	-4.997766	1.781336	1.925989
H	-3.465144	2.331333	1.275309

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	1.326243
O1	C14	1.423706
O2	C12	1.213558
O3	C23	1.205639
O4	C24	1.205463
N5	C14	1.422623
N5	C23	1.393558
N5	C24	1.392775
C6	C9	1.510810
C6	C10	1.510003
C6	C8	1.525071
C6	C7	1.492413
C7	H25	1.088241
C7	C11	1.486196
C7	C8	1.523339
C8	H26	1.083540
C8	C12	1.471826
C9	H28	1.091515
C9	H27	1.092021
C9	H29	1.090708
C10	H31	1.090575
C10	H30	1.091627
C10	H32	1.085426
C11	C13	1.335132
C11	H33	1.086049
C13	C16	1.497401
C13	C15	1.499560
C14	H35	1.089069
C14	H34	1.089542
C15	H36	1.093758
C15	H38	1.094180
C15	H37	1.090688
C16	H40	1.088523
C16	H41	1.093390
C16	H39	1.093147
C17	C18	1.334493
C17	C23	1.480737
C17	C19	1.482658
C18	C24	1.482071
C18	C20	1.482775
C19	H43	1.092226
C19	H42	1.095058
C19	C21	1.529644
C20	H45	1.092249
C20	H44	1.094615
C20	C22	1.530103
C21	H46	1.090859
C21	C22	1.527747
C21	H47	1.093697
C22	H49	1.093923
C22	H48	1.090507

Solvation input


CPCM Dielectric	-0.03864281Eh
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	-1094.86411989	Eh
Nuclear Repulsion	2229.29821011	Eh
Electronic Energy	-3324.16233001	Eh
One Electron Energy	-5920.13413306	Eh
Two Electron Energy	2595.97180305	Eh
Potential Energy	-2184.90457486	Eh
Kinetic Energy	1090.04045497	Eh
Virial Ratio	2.00442522
Dispersion correction	-0.029324324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77743	-4.44602	-1.66858
y	22.40080	-20.11182	2.28897
z	12.84376	-11.47806	1.36570
μ [Debye]			7.99302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86411989	Eh
Final Single Point Energy	-1094.89344422
CPCM Dielectric	-0.03864281	Eh
Nuclear Repulsion	2229.29821011	Eh
Dispersion correction	-0.029324324	Eh

Report data

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