Tetramethrin_1R_CONF52_water

Title:	Tetramethrin_1R_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415045
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_CONF52_water
O	0.506844	1.487741	-0.925061
O	1.276233	2.313087	1.017267
O	-1.315803	0.591333	1.603504
O	-2.645747	1.045081	-2.714962
N	-1.777022	1.162005	-0.580282
C	4.016702	1.203188	-0.050824
C	3.434617	0.276503	0.957259
C	2.576743	0.728380	-0.210869
C	4.318768	2.628305	0.339692
C	4.980826	0.654236	-1.074314
C	3.851987	-1.145121	1.066418
C	1.422529	1.595976	0.056104
C	3.026450	-2.175709	1.265527
C	-0.749635	2.133941	-0.778515
C	3.542938	-3.577264	1.376508
C	1.538961	-2.034443	1.377740
C	-3.010058	-0.564964	0.317532
C	-3.402743	-0.428918	-0.949967
C	-3.564881	-1.543277	1.283532
C	-4.455395	-1.239316	-1.608524
C	-4.879471	-2.102174	0.737717
C	-4.773899	-2.460566	-0.744092
C	-1.942623	0.426727	0.586015
C	-2.606331	0.654904	-1.575354
H	3.166975	0.752218	1.898365
H	2.421737	0.003618	-1.001602
H	4.197122	3.302380	-0.510183
H	5.357078	2.700996	0.668871
H	3.696509	2.993450	1.153244
H	5.996704	0.643258	-0.674322
H	4.986130	1.279063	-1.969008
H	4.732855	-0.361931	-1.380871
H	4.918879	-1.341614	1.002014
H	-0.953680	2.671348	-1.701176
H	-0.743921	2.843439	0.045134
H	3.083492	-4.222625	0.623488
H	3.291194	-4.010502	2.347641
H	4.624258	-3.629570	1.252239
H	1.162240	-2.609615	2.226445
H	1.044005	-2.437297	0.489643
H	1.210275	-1.004818	1.503168
H	-2.837018	-2.345954	1.439341
H	-3.712224	-1.074880	2.259150
H	-5.347603	-0.621282	-1.750074
H	-4.134991	-1.540794	-2.608319
H	-5.170232	-2.980274	1.315461
H	-5.670088	-1.359261	0.875866
H	-5.703699	-2.916182	-1.086254
H	-3.988870	-3.209976	-0.878577

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	1.420489
O1	C12	1.346432
O2	C12	1.208091
O3	C23	1.206351
O4	C24	1.205196
N5	C14	1.428104
N5	C23	1.388635
N5	C24	1.391069
C6	C8	1.524644
C6	C10	1.509442
C6	C9	1.508213
C6	C7	1.487884
C7	C11	1.485641
C7	H25	1.087942
C7	C8	1.518112
C8	C12	1.468403
C8	H26	1.083774
C9	H29	1.087384
C9	H28	1.091664
C9	H27	1.091541
C10	H30	1.091843
C10	H31	1.091290
C10	H32	1.089983
C11	H33	1.086746
C11	C13	1.335390
C13	C15	1.497809
C13	C16	1.498390
C14	H35	1.087114
C14	H34	1.087080
C15	H38	1.089693
C15	H37	1.092781
C15	H36	1.092987
C16	H39	1.092264
C16	H41	1.088069
C16	H40	1.093613
C17	C23	1.481537
C17	C18	1.333890
C17	C19	1.482593
C18	C24	1.483257
C18	C20	1.482740
C19	C21	1.529192
C19	H43	1.092216
C19	H42	1.094692
C20	H44	1.094549
C20	H45	1.092308
C20	C22	1.529751
C21	H47	1.093654
C21	H46	1.090591
C21	C22	1.528185
C22	H48	1.090499
C22	H49	1.093605

Solvation input


CPCM Dielectric	-0.03872970Eh
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	-1094.86811396	Eh
Nuclear Repulsion	2121.32824657	Eh
Electronic Energy	-3216.19636053	Eh
One Electron Energy	-5705.11083990	Eh
Two Electron Energy	2488.91447937	Eh
Potential Energy	-2184.91591300	Eh
Kinetic Energy	1090.04779904	Eh
Virial Ratio	2.00442211
Dispersion correction	-0.024195666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90639	-15.84282	-0.93644
y	-17.31371	15.37279	-1.94092
z	4.49524	-5.03381	-0.53858
μ [Debye]			5.64609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86811396	Eh
Final Single Point Energy	-1094.89230962
CPCM Dielectric	-0.0387297	Eh
Nuclear Repulsion	2121.32824657	Eh
Dispersion correction	-0.024195666	Eh

Report data

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