Tetramethrin_RS_CONF16_water

Title:	Tetramethrin_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403659
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_CONF16_water
O	1.320079	-1.490322	0.221095
O	1.993787	-2.205381	-1.791302
O	-1.440299	-1.252407	2.400155
O	-1.018725	-1.093583	-2.117543
N	-1.009337	-1.522969	0.148645
C	3.955560	-0.015326	0.469740
C	3.006081	0.936826	-0.171062
C	3.198540	-0.464768	-0.768475
C	5.428935	0.222982	0.229940
C	3.686578	-0.597162	1.836146
C	1.749743	1.383716	0.475394
C	2.129363	-1.468324	-0.839566
C	0.788252	2.092477	-0.124249
C	0.169135	-2.322494	0.224064
C	-0.399727	2.589184	0.641895
C	0.796727	2.447597	-1.579243
C	-2.730507	-0.097878	0.709928
C	-2.601269	-0.042830	-0.616356
C	-3.739697	0.645971	1.499661
C	-3.426462	0.791646	-1.521944
C	-4.820771	1.183065	0.560428
C	-4.223786	1.806172	-0.699851
C	-1.684163	-0.998800	1.246958
C	-1.475163	-0.919566	-1.014643
H	3.473217	1.688991	-0.800322
H	3.795225	-0.484469	-1.672774
H	5.993924	-0.706746	0.319366
H	5.618733	0.635553	-0.761528
H	5.826109	0.925657	0.964773
H	2.635869	-0.684409	2.094991
H	4.134126	-1.588516	1.924053
H	4.153786	0.038087	2.591127
H	1.625628	1.154269	1.529045
H	0.164240	-2.866388	1.165041
H	0.183476	-3.037687	-0.594483
H	-0.450359	2.167958	1.646448
H	-0.368326	3.678673	0.734555
H	-1.331805	2.353303	0.124831
H	0.551750	3.502672	-1.727044
H	1.749358	2.249080	-2.070069
H	0.028927	1.874491	-2.110519
H	-4.172839	0.001321	2.267844
H	-3.245582	1.464486	2.034126
H	-2.789187	1.295775	-2.252942
H	-4.095893	0.145848	-2.098953
H	-5.489846	0.365091	0.278715
H	-5.429601	1.918342	1.087664
H	-3.567733	2.633722	-0.415909
H	-5.015013	2.232463	-1.317475

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	1.420279
O1	C12	1.334326
O2	C12	1.211377
O3	C23	1.205674
O4	C24	1.206236
N5	C24	1.390801
N5	C23	1.391558
N5	C14	1.426087
C6	C10	1.509288
C6	C8	1.519294
C6	C7	1.489541
C6	C9	1.511664
C7	C11	1.481891
C7	H25	1.086249
C7	C8	1.535711
C8	C12	1.468100
C8	H26	1.083595
C9	H29	1.091549
C9	H28	1.090526
C9	H27	1.091606
C10	H32	1.091706
C10	H30	1.085634
C10	H31	1.091242
C11	C13	1.336555
C11	H33	1.085463
C13	C16	1.497728
C13	C15	1.498329
C14	H34	1.086868
C14	H35	1.087072
C15	H38	1.091680
C15	H36	1.090469
C15	H37	1.093873
C16	H40	1.089874
C16	H39	1.093180
C16	H41	1.095546
C17	C23	1.481519
C17	C19	1.481706
C17	C18	1.333702
C18	C24	1.481693
C18	C20	1.482357
C19	C21	1.529493
C19	H42	1.092378
C19	H43	1.095340
C20	H45	1.094592
C20	H44	1.092988
C20	C22	1.529976
C21	H47	1.090543
C21	C22	1.527402
C21	H46	1.093666
C22	H48	1.093557
C22	H49	1.090515

Solvation input


CPCM Dielectric	-0.04262019Eh
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	-1094.86415561	Eh
Nuclear Repulsion	2240.89472105	Eh
Electronic Energy	-3335.75887666	Eh
One Electron Energy	-5943.82311789	Eh
Two Electron Energy	2608.06424123	Eh
Potential Energy	-2184.91449951	Eh
Kinetic Energy	1090.05034390	Eh
Virial Ratio	2.00441614
Dispersion correction	-0.029429979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65167	-4.96518	-1.31351
y	20.32486	-18.38667	1.93819
z	3.36808	-2.42414	0.94394
μ [Debye]			6.41667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86415561	Eh
Final Single Point Energy	-1094.89358559
CPCM Dielectric	-0.04262019	Eh
Nuclear Repulsion	2240.89472105	Eh
Dispersion correction	-0.029429979	Eh

Report data

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