Tetramethrin_RS_CONF8_water

Title:	Tetramethrin_RS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407776
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_RS_CONF8_water
O	1.203742	-1.844811	-1.121964
O	1.326988	-1.345937	1.053333
O	-1.198192	-0.651111	-2.716061
O	-1.540840	-2.123718	1.572854
N	-1.101291	-1.672095	-0.652967
C	4.036034	0.007029	0.443996
C	3.024551	1.015738	0.029830
C	2.922514	-0.432335	-0.485085
C	5.391098	0.084136	-0.221023
C	4.121234	-0.476244	1.871190
C	2.005632	1.575669	0.947920
C	1.770805	-1.235275	-0.064391
C	0.875302	2.146181	0.521271
C	-0.007258	-2.555940	-0.913836
C	-0.115101	2.740073	1.472017
C	0.532372	2.228639	-0.939329
C	-2.518704	0.138009	-0.844542
C	-2.613094	-0.297480	0.412352
C	-3.263974	1.289842	-1.406874
C	-3.491812	0.283456	1.454630
C	-3.872374	2.106739	-0.265599
C	-4.511669	1.216101	0.799259
C	-1.550871	-0.723186	-1.564784
C	-1.708413	-1.460057	0.581479
H	3.338111	1.691973	-0.761613
H	3.203806	-0.569545	-1.522260
H	6.043984	0.770654	0.320995
H	5.874025	-0.894544	-0.234088
H	5.320394	0.435840	-1.250965
H	4.837742	0.142361	2.414599
H	3.182498	-0.439258	2.414974
H	4.486676	-1.503762	1.905593
H	2.206932	1.541659	2.013843
H	0.072105	-3.273337	-0.098217
H	-0.177374	-3.099782	-1.839261
H	0.223088	2.688007	2.506682
H	-0.313848	3.787239	1.229941
H	-1.076077	2.222379	1.403307
H	1.152443	2.970443	-1.449685
H	0.691989	1.280431	-1.455216
H	-0.506117	2.522976	-1.092545
H	-2.603520	1.907141	-2.020034
H	-4.044625	0.921579	-2.080015
H	-3.990439	-0.508677	2.017716
H	-2.875659	0.826977	2.178395
H	-3.089598	2.716129	0.195209
H	-4.612926	2.798888	-0.667568
H	-5.302595	0.615859	0.341073
H	-4.988103	1.830476	1.563870

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	1.419698
O1	C12	1.345940
O2	C12	1.207695
O3	C23	1.206240
O4	C24	1.204720
N5	C14	1.430434
N5	C23	1.390669
N5	C24	1.391910
C6	C10	1.509203
C6	C9	1.511421
C6	C8	1.515308
C6	C7	1.487321
C7	C11	1.481421
C7	H25	1.087196
C7	C8	1.540281
C8	C12	1.465650
C8	H26	1.083367
C9	H28	1.091423
C9	H29	1.090631
C9	H27	1.091490
C10	H30	1.091489
C10	H32	1.091112
C10	H31	1.085493
C11	H33	1.085297
C11	C13	1.336099
C13	C16	1.502582
C13	C15	1.495835
C14	H34	1.089124
C14	H35	1.086791
C15	H38	1.093711
C15	H37	1.093004
C15	H36	1.089777
C16	H39	1.093263
C16	H40	1.091199
C16	H41	1.090215
C17	C18	1.333545
C17	C23	1.482264
C17	C19	1.482688
C18	C24	1.482780
C18	C20	1.481882
C19	H43	1.094601
C19	H42	1.092347
C19	C21	1.529699
C20	H45	1.094941
C20	H44	1.092323
C20	C22	1.529525
C21	H46	1.093818
C21	H47	1.090443
C21	C22	1.528351
C22	H49	1.090448
C22	H48	1.093521

Solvation input


CPCM Dielectric	-0.04278266Eh
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	-1094.86590532	Eh
Nuclear Repulsion	2249.31918829	Eh
Electronic Energy	-3344.18509361	Eh
One Electron Energy	-5961.29029090	Eh
Two Electron Energy	2617.10519729	Eh
Potential Energy	-2184.91865475	Eh
Kinetic Energy	1090.05274943	Eh
Virial Ratio	2.00441553
Dispersion correction	-0.029557393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55965	-7.22555	-0.66590
y	20.34695	-18.77417	1.57278
z	5.67485	-6.30695	-0.63210
μ [Debye]			4.62900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86590532	Eh
Final Single Point Energy	-1094.89546271
CPCM Dielectric	-0.04278266	Eh
Nuclear Repulsion	2249.31918829	Eh
Dispersion correction	-0.029557393	Eh

Report data

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