Tetramethrin_RR_CONF95_water

Title:	Tetramethrin_RR_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464394
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF95_water
O	-0.536812	1.680467	1.322283
O	-0.579972	1.623784	-0.912667
O	2.407880	2.288983	-1.123991
O	1.600981	-0.249137	2.562504
N	1.757594	1.296846	0.861169
C	-3.649446	1.154668	-0.570324
C	-3.015803	-0.200517	-0.577916
C	-2.478140	0.881246	0.354922
C	-3.494914	2.016044	-1.799499
C	-4.978740	1.359932	0.116510
C	-3.649529	-1.389426	0.021267
C	-1.129766	1.425998	0.144978
C	-3.650629	-2.626386	-0.486058
C	0.774708	2.224794	1.324331
C	-4.316802	-3.752586	0.245613
C	-2.989741	-3.016790	-1.775873
C	3.254204	0.129791	-0.444583
C	3.008160	-0.625240	0.626721
C	4.191953	-0.219059	-1.538729
C	3.592809	-1.964006	0.880682
C	5.071292	-1.390060	-1.097249
C	4.259000	-2.478676	-0.397420
C	2.450012	1.372071	-0.343333
C	2.052882	0.098005	1.499541
H	-2.384949	-0.384152	-1.441206
H	-2.747856	0.762789	1.398107
H	-2.599990	1.792334	-2.374487
H	-4.351128	1.853307	-2.456676
H	-3.477324	3.076162	-1.540270
H	-5.797772	1.056187	-0.538057
H	-5.069489	0.801144	1.046618
H	-5.119768	2.415780	0.354173
H	-4.151094	-1.233082	0.971680
H	0.964657	2.483487	2.362804
H	0.835676	3.131523	0.723738
H	-5.123317	-4.183886	-0.352791
H	-3.610963	-4.564493	0.439865
H	-4.736166	-3.434843	1.199879
H	-2.010052	-3.466586	-1.591000
H	-3.582315	-3.771270	-2.296957
H	-2.844167	-2.183087	-2.461307
H	3.622087	-0.476922	-2.436834
H	4.800661	0.647810	-1.806351
H	4.316812	-1.897439	1.698486
H	2.817132	-2.654547	1.220227
H	5.587506	-1.805512	-1.963264
H	5.844562	-1.021687	-0.417387
H	4.898800	-3.328601	-0.158197
H	3.488224	-2.848055	-1.079575

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	1.342533
O1	C14	1.419993
O2	C12	1.208307
O3	C23	1.204960
O4	C24	1.206073
N5	C24	1.389940
N5	C14	1.428871
N5	C23	1.391376
C6	C7	1.496024
C6	C9	1.508880
C6	C10	1.510264
C6	C8	1.517497
C7	C8	1.526263
C7	H25	1.084882
C7	C11	1.474494
C8	C12	1.469334
C8	H26	1.083981
C9	H29	1.091494
C9	H27	1.086990
C9	H28	1.091544
C10	H30	1.091573
C10	H32	1.091415
C10	H31	1.088844
C11	H33	1.085954
C11	C13	1.336955
C13	C16	1.500937
C13	C15	1.499152
C14	H35	1.089306
C14	H34	1.086936
C15	H36	1.092965
C15	H38	1.089702
C15	H37	1.093223
C16	H41	1.089069
C16	H40	1.091747
C16	H39	1.093748
C17	C19	1.482641
C17	C23	1.483319
C17	C18	1.333530
C18	C20	1.482769
C18	C24	1.482381
C19	H43	1.092524
C19	C21	1.529505
C19	H42	1.094456
C20	H44	1.094265
C20	H45	1.092617
C20	C22	1.530438
C21	H47	1.093553
C21	H46	1.090440
C21	C22	1.527961
C22	H48	1.090387
C22	H49	1.093559

Solvation input


CPCM Dielectric	-0.04092819Eh
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	-1094.86916235	Eh
Nuclear Repulsion	2107.66551926	Eh
Electronic Energy	-3202.53468161	Eh
One Electron Energy	-5678.09819555	Eh
Two Electron Energy	2475.56351394	Eh
Potential Energy	-2184.90727391	Eh
Kinetic Energy	1090.03811156	Eh
Virial Ratio	2.00443200
Dispersion correction	-0.022617796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.67910	18.97160	0.29250
y	-17.97244	16.55551	-1.41693
z	-9.63460	9.74450	0.10990
μ [Debye]			3.68809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86916235	Eh
Final Single Point Energy	-1094.89178015
CPCM Dielectric	-0.04092819	Eh
Nuclear Repulsion	2107.66551926	Eh
Dispersion correction	-0.022617796	Eh

Report data

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