Tetramethrin_1R_CONF125_water

Title:	Tetramethrin_1R_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404130
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_CONF125_water
O	0.245137	1.448414	0.150219
O	1.532496	1.043561	1.943599
O	-2.961985	2.639403	-0.933459
O	-1.550425	-0.763540	1.719739
N	-2.016224	1.189856	0.592916
C	3.703134	1.072828	-0.393965
C	3.529753	-0.295488	0.194078
C	2.308367	0.481634	-0.250135
C	4.151561	2.189898	0.515332
C	4.210672	1.221233	-1.807122
C	3.891643	-1.531503	-0.529583
C	1.358576	0.999801	0.748748
C	4.611627	-2.549630	-0.046154
C	-0.841656	1.914637	0.943072
C	4.880666	-3.764114	-0.883564
C	5.198536	-2.603875	1.331734
C	-3.882151	0.435582	-0.527100
C	-3.469197	-0.565146	0.252605
C	-5.077877	0.396605	-1.403421
C	-4.121832	-1.891867	0.356966
C	-5.944527	-0.807937	-1.031467
C	-5.108407	-2.065693	-0.799303
C	-2.945900	1.575254	-0.367173
C	-2.246306	-0.129105	0.966310
H	3.664334	-0.327287	1.269881
H	1.851892	0.175684	-1.185178
H	5.239688	2.270520	0.485307
H	3.867965	2.038612	1.554891
H	3.742938	3.148256	0.188985
H	3.818938	0.460717	-2.480976
H	5.300333	1.156821	-1.828430
H	3.929374	2.195057	-2.211887
H	3.520125	-1.615602	-1.546808
H	-0.996919	2.969119	0.726138
H	-0.640401	1.801444	2.005548
H	4.511183	-4.667367	-0.390865
H	5.953964	-3.910751	-1.029090
H	4.412186	-3.700630	-1.865457
H	5.123631	-1.667167	1.880603
H	6.256115	-2.874558	1.284212
H	4.710881	-3.379670	1.928581
H	-5.643591	1.326835	-1.315661
H	-4.756262	0.335664	-2.447845
H	-3.371058	-2.685384	0.353890
H	-4.635448	-1.965892	1.320579
H	-6.508565	-0.577543	-0.123392
H	-6.677819	-0.985803	-1.818667
H	-4.554206	-2.305148	-1.710977
H	-5.760307	-2.915999	-0.596678

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	1.423762
O1	C12	1.341356
O2	C12	1.208235
O3	C23	1.205550
O4	C24	1.205991
N5	C14	1.423912
N5	C23	1.390899
N5	C24	1.389971
C6	C7	1.499381
C6	C8	1.521700
C6	C9	1.508560
C6	C10	1.508851
C7	C8	1.514275
C7	H25	1.084654
C7	C11	1.477289
C8	H26	1.084565
C8	C12	1.472538
C9	H28	1.088116
C9	H27	1.091523
C9	H29	1.091753
C10	H32	1.091465
C10	H31	1.091771
C10	H30	1.088999
C11	C13	1.337409
C11	H33	1.086207
C13	C16	1.498659
C13	C15	1.499536
C14	H35	1.087277
C14	H34	1.087704
C15	H36	1.093223
C15	H37	1.093000
C15	H38	1.089779
C16	H39	1.088251
C16	H40	1.092704
C16	H41	1.093568
C17	C23	1.483575
C17	C19	1.482976
C17	C18	1.334139
C18	C20	1.482232
C18	C24	1.481543
C19	H43	1.094519
C19	H42	1.092274
C19	C21	1.529821
C20	H44	1.092401
C20	H45	1.094455
C20	C22	1.529870
C21	H46	1.093536
C21	H47	1.090430
C21	C22	1.528053
C22	H49	1.090436
C22	H48	1.093447

Solvation input


CPCM Dielectric	-0.03921016Eh
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	-1094.87015065	Eh
Nuclear Repulsion	2052.59867125	Eh
Electronic Energy	-3147.46882190	Eh
One Electron Energy	-5567.57425692	Eh
Two Electron Energy	2420.10543502	Eh
Potential Energy	-2184.90223104	Eh
Kinetic Energy	1090.03208039	Eh
Virial Ratio	2.00443847
Dispersion correction	-0.021896953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.84922	-21.95007	-1.10084
y	-14.63373	13.69348	-0.94025
z	-8.03245	6.63095	-1.40150
μ [Debye]			5.12166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87015065	Eh
Final Single Point Energy	-1094.8920476
CPCM Dielectric	-0.03921016	Eh
Nuclear Repulsion	2052.59867125	Eh
Dispersion correction	-0.021896953	Eh

Report data

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