Tetramethrin_RR_CONF6_water

Title:	Tetramethrin_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464372
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_CONF6_water
O	-0.668215	1.764205	1.419453
O	-0.545571	2.007794	-0.801124
O	2.511238	2.371460	-0.722334
O	1.050260	-0.545085	2.445314
N	1.593724	1.209061	1.053071
C	-3.581799	1.239714	-0.807157
C	-2.792302	-0.016814	-0.899342
C	-2.474997	0.995546	0.202473
C	-3.432015	2.279630	-1.890022
C	-4.974712	1.189752	-0.226279
C	-3.329416	-1.351646	-0.538644
C	-1.162387	1.648494	0.174667
C	-2.582148	-2.387690	-0.146732
C	0.680041	2.179309	1.574468
C	-3.201032	-3.712813	0.176906
C	-1.095020	-2.319618	0.021343
C	2.947829	0.019221	-0.382288
C	2.519559	-0.840396	0.542652
C	3.856999	-0.316367	-1.503817
C	2.882664	-2.276580	0.606867
C	3.934047	-1.836189	-1.657944
C	4.077983	-2.541401	-0.309739
C	2.357582	1.350304	-0.101685
C	1.634600	-0.112871	1.482522
H	-2.049652	-0.016620	-1.693244
H	-2.814433	0.723631	1.194593
H	-4.221729	2.142619	-2.630976
H	-3.533636	3.288502	-1.486450
H	-2.482633	2.217944	-2.415867
H	-5.700180	0.903444	-0.989839
H	-5.061857	0.483125	0.598611
H	-5.262592	2.172257	0.151073
H	-4.403689	-1.489038	-0.619238
H	0.816699	2.290643	2.646936
H	0.873438	3.139136	1.097034
H	-4.283917	-3.699263	0.059714
H	-2.800387	-4.500338	-0.465992
H	-2.975152	-4.009531	1.203883
H	-0.608716	-3.117738	-0.543862
H	-0.664008	-1.372708	-0.299049
H	-0.822004	-2.476097	1.067117
H	3.512875	0.154371	-2.427326
H	4.847356	0.103491	-1.301033
H	3.105153	-2.569566	1.635174
H	2.018133	-2.875485	0.301389
H	3.029146	-2.192118	-2.157928
H	4.772586	-2.094187	-2.305542
H	4.990862	-2.195516	0.182590
H	4.190625	-3.615394	-0.460397

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	1.344279
O1	C14	1.419202
O2	C12	1.209019
O3	C23	1.204813
O4	C24	1.206329
N5	C23	1.391722
N5	C24	1.390541
N5	C14	1.431102
C6	C8	1.517887
C6	C10	1.510007
C6	C9	1.508793
C6	C7	1.486831
C7	H25	1.087111
C7	C11	1.483365
C7	C8	1.529559
C8	H26	1.083262
C8	C12	1.466308
C9	H28	1.091339
C9	H29	1.087035
C9	H27	1.091528
C10	H32	1.091140
C10	H30	1.091467
C10	H31	1.089660
C11	H33	1.086018
C11	C13	1.336185
C13	C16	1.498143
C13	C15	1.497902
C14	H35	1.089318
C14	H34	1.086857
C15	H38	1.092586
C15	H36	1.089292
C15	H37	1.092717
C16	H40	1.088605
C16	H41	1.092093
C16	H39	1.092220
C17	C19	1.482240
C17	C23	1.482873
C17	C18	1.333368
C18	C20	1.482765
C18	C24	1.481823
C19	H42	1.092193
C19	H43	1.094627
C19	C21	1.529559
C20	H44	1.092134
C20	H45	1.095179
C20	C22	1.529406
C21	C22	1.528299
C21	H46	1.093396
C21	H47	1.090456
C22	H48	1.093331
C22	H49	1.090343

Solvation input


CPCM Dielectric	-0.03969030Eh
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	-1094.86822037	Eh
Nuclear Repulsion	2186.87896139	Eh
Electronic Energy	-3281.74718176	Eh
One Electron Energy	-5836.27838997	Eh
Two Electron Energy	2554.53120821	Eh
Potential Energy	-2184.92449775	Eh
Kinetic Energy	1090.05627739	Eh
Virial Ratio	2.00441440
Dispersion correction	-0.026324954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.48003	14.73755	0.25752
y	-17.78708	16.00269	-1.78438
z	-8.89699	8.94626	0.04927
μ [Debye]			4.58424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86822037	Eh
Final Single Point Energy	-1094.89454532
CPCM Dielectric	-0.0396903	Eh
Nuclear Repulsion	2186.87896139	Eh
Dispersion correction	-0.026324954	Eh

Report data

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