Tetramethrin_1R_CONF95_water

Title:	Tetramethrin_1R_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404063
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_CONF95_water
O	0.429189	1.182927	0.196659
O	1.608273	1.185809	-1.714880
O	-2.759935	2.290556	1.601083
O	-1.480073	-0.318603	-1.887007
N	-1.848044	1.261182	-0.252954
C	2.553969	-1.576380	-0.502239
C	3.647288	-0.566611	-0.436603
C	2.279476	-0.206329	0.111185
C	1.970821	-1.941850	-1.845046
C	2.546194	-2.726429	0.474762
C	4.806740	-0.707390	0.480685
C	1.441218	0.775984	-0.590542
C	5.590285	0.297366	0.881461
C	-0.614550	1.970074	-0.362421
C	6.762429	0.059599	1.783047
C	5.373192	1.723113	0.480259
C	-3.826162	0.391949	0.545470
C	-3.443068	-0.389455	-0.465337
C	-5.078254	0.231055	1.323284
C	-4.185983	-1.576770	-0.953140
C	-6.007202	-0.740947	0.594511
C	-5.253344	-1.962841	0.072006
C	-2.796490	1.439266	0.748708
C	-2.157985	0.128042	-0.994560
H	3.868408	-0.085768	-1.386071
H	2.168802	-0.207482	1.189450
H	0.915102	-2.205287	-1.756578
H	2.493267	-2.814211	-2.241799
H	2.061739	-1.148642	-2.583600
H	3.177221	-3.540600	0.112823
H	1.534782	-3.120103	0.588372
H	2.901388	-2.443207	1.465123
H	5.040894	-1.709928	0.826731
H	-0.417996	2.213812	-1.403610
H	-0.689854	2.894098	0.205932
H	7.691417	0.396170	1.316030
H	6.876132	-0.993003	2.041047
H	6.661162	0.626873	2.711841
H	6.244334	2.110793	-0.053665
H	5.250557	2.355042	1.363353
H	4.500465	1.865638	-0.154994
H	-4.838699	-0.136346	2.325823
H	-5.561386	1.200477	1.464979
H	-4.643234	-1.346012	-1.920229
H	-3.498558	-2.405955	-1.134291
H	-6.808589	-1.051991	1.265063
H	-6.482134	-0.224464	-0.243926
H	-5.950858	-2.670808	-0.376461
H	-4.777192	-2.478753	0.910231

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	1.345173
O1	C14	1.421816
O2	C12	1.208305
O3	C23	1.205228
O4	C24	1.206449
N5	C14	1.426891
N5	C24	1.389262
N5	C23	1.390896
C6	C10	1.509041
C6	C7	1.489727
C6	C9	1.508894
C6	C8	1.526000
C7	C11	1.485114
C7	H25	1.087011
C7	C8	1.516834
C8	C12	1.469706
C8	H26	1.083931
C9	H29	1.087615
C9	H28	1.091502
C9	H27	1.091681
C10	H32	1.089584
C10	H31	1.091256
C10	H30	1.091819
C11	H33	1.086121
C11	C13	1.335702
C13	C16	1.496946
C13	C15	1.497769
C14	H35	1.087436
C14	H34	1.087252
C15	H38	1.093029
C15	H36	1.092888
C15	H37	1.089708
C16	H40	1.092808
C16	H39	1.092822
C16	H41	1.088812
C17	C23	1.482701
C17	C19	1.482773
C17	C18	1.333823
C18	C20	1.483102
C18	C24	1.483010
C19	H42	1.094283
C19	H43	1.092370
C19	C21	1.529327
C20	H44	1.094344
C20	H45	1.092207
C20	C22	1.529456
C21	C22	1.527854
C21	H47	1.093294
C21	H46	1.090234
C22	H48	1.090351
C22	H49	1.093392

Solvation input


CPCM Dielectric	-0.03729008Eh
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	-1094.86838312	Eh
Nuclear Repulsion	2084.16002811	Eh
Electronic Energy	-3179.02841123	Eh
One Electron Energy	-5630.78764830	Eh
Two Electron Energy	2451.75923707	Eh
Potential Energy	-2184.90767997	Eh
Kinetic Energy	1090.03929685	Eh
Virial Ratio	2.00443019
Dispersion correction	-0.023252169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.57359	-17.91574	-1.34215
y	-14.45634	13.21323	-1.24310
z	5.05217	-3.98027	1.07189
μ [Debye]			5.38935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86838312	Eh
Final Single Point Energy	-1094.89163529
CPCM Dielectric	-0.03729008	Eh
Nuclear Repulsion	2084.16002811	Eh
Dispersion correction	-0.023252169	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License