Tetramethrin_RS_CONF64_water

Title:	Tetramethrin_RS_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464581
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_RS_CONF64_water
O	1.175726	-1.060136	-0.529713
O	2.723809	-2.129871	-1.715387
O	-1.444848	0.226131	-2.366619
O	-1.198416	-2.297130	1.399100
N	-1.088019	-1.303935	-0.678645
C	3.493039	-0.188782	1.281453
C	3.174827	0.940520	0.364939
C	3.431098	-0.447389	-0.218370
C	4.882824	-0.245754	1.870518
C	2.443559	-0.737461	2.216784
C	1.857827	1.628690	0.373880
C	2.430715	-1.288965	-0.890332
C	1.287961	2.225361	-0.675262
C	0.146889	-1.850446	-1.120845
C	0.011808	2.998668	-0.535873
C	1.859305	2.175344	-2.057881
C	-2.783215	0.223611	-0.347635
C	-2.726898	-0.535837	0.748445
C	-3.746022	1.329525	-0.569772
C	-3.639072	-0.425482	1.912162
C	-4.432338	1.679940	0.751982
C	-4.846400	0.432003	1.530199
C	-1.724796	-0.224167	-1.283810
C	-1.609487	-1.496485	0.597326
H	4.011772	1.603352	0.158165
H	4.401025	-0.567496	-0.686582
H	4.931747	0.342858	2.788672
H	5.161145	-1.271506	2.119086
H	5.632491	0.147519	1.183268
H	1.422313	-0.614012	1.867624
H	2.608930	-1.800501	2.399802
H	2.518353	-0.226907	3.178728
H	1.358682	1.697535	1.336568
H	0.227292	-2.888621	-0.801135
H	0.189899	-1.807088	-2.207952
H	-0.732059	2.674693	-1.266769
H	-0.422863	2.902711	0.459116
H	0.181933	4.061898	-0.726554
H	2.819812	1.665736	-2.107827
H	1.170906	1.660349	-2.733527
H	1.991417	3.181552	-2.463346
H	-3.231834	2.200075	-0.984281
H	-4.480901	1.024495	-1.321196
H	-3.952432	-1.418250	2.242829
H	-3.098760	0.017517	2.754638
H	-3.749570	2.276032	1.363800
H	-5.303950	2.304849	0.555069
H	-5.531610	-0.164096	0.921042
H	-5.392798	0.714490	2.430665

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	1.325672
O1	C14	1.425669
O2	C12	1.213978
O3	C23	1.205659
O4	C24	1.205344
N5	C14	1.420990
N5	C23	1.391980
N5	C24	1.391800
C6	C7	1.488818
C6	C8	1.523215
C6	C9	1.510545
C6	C10	1.509073
C7	H25	1.087464
C7	C11	1.485983
C7	C8	1.527159
C8	H26	1.083700
C8	C12	1.469881
C9	H28	1.091520
C9	H27	1.091725
C9	H29	1.090402
C10	H30	1.086322
C10	H31	1.091282
C10	H32	1.091602
C11	H33	1.086579
C11	C13	1.334714
C13	C16	1.496854
C13	C15	1.498666
C14	H35	1.088821
C14	H34	1.089260
C15	H37	1.090023
C15	H38	1.093508
C15	H36	1.092020
C16	H41	1.092845
C16	H39	1.088471
C16	H40	1.093440
C17	C18	1.334663
C17	C23	1.482289
C17	C19	1.483033
C18	C20	1.482726
C18	C24	1.481313
C19	H42	1.092732
C19	H43	1.094408
C19	C21	1.529985
C20	C22	1.529319
C20	H45	1.094509
C20	H44	1.092302
C21	C22	1.527880
C21	H46	1.093535
C21	H47	1.090410
C22	H49	1.090499
C22	H48	1.093581

Solvation input


CPCM Dielectric	-0.03740873Eh
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	-1094.86534988	Eh
Nuclear Repulsion	2219.28017952	Eh
Electronic Energy	-3314.14552939	Eh
One Electron Energy	-5900.45213032	Eh
Two Electron Energy	2586.30660092	Eh
Potential Energy	-2184.91812061	Eh
Kinetic Energy	1090.05277073	Eh
Virial Ratio	2.00441500
Dispersion correction	-0.028261640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.45078	-4.20350	-1.75273
y	17.26024	-15.47741	1.78283
z	9.97080	-8.51657	1.45423
μ [Debye]			7.35160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86534988	Eh
Final Single Point Energy	-1094.89361152
CPCM Dielectric	-0.03740873	Eh
Nuclear Repulsion	2219.28017952	Eh
Dispersion correction	-0.028261640	Eh

Report data

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