Tetramethrin_RR_CONF109_water

Title:	Tetramethrin_RR_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406809
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_RR_CONF109_water
O	-0.368125	1.173250	-0.052411
O	-1.461558	0.766624	1.865957
O	2.854099	2.625302	-1.202442
O	1.547657	-0.702341	1.598658
N	1.917795	1.195904	0.349482
C	-2.587759	-1.647676	0.216938
C	-3.614563	-0.567792	0.299584
C	-2.208020	-0.226511	-0.175704
C	-2.068842	-2.257043	1.496953
C	-2.617288	-2.634913	-0.924491
C	-4.756113	-0.462592	-0.633207
C	-1.340531	0.597075	0.675893
C	-5.777297	0.393360	-0.522615
C	0.682282	1.861654	0.611912
C	-6.901108	0.383447	-1.513668
C	-5.908042	1.424381	0.555701
C	3.921091	0.542600	-0.578666
C	3.536132	-0.438692	0.238737
C	5.182934	0.558740	-1.357354
C	4.288400	-1.692754	0.480800
C	6.115286	-0.537245	-0.837678
C	5.371576	-1.847575	-0.587938
C	2.881667	1.601318	-0.566725
C	2.233955	-0.063966	0.838505
H	-3.812182	-0.229132	1.311348
H	-2.080897	-0.070941	-1.240709
H	-2.631093	-3.166985	1.715627
H	-1.017675	-2.536943	1.401888
H	-2.169010	-1.602557	2.359340
H	-1.632523	-3.087254	-1.053542
H	-3.326156	-3.439387	-0.718788
H	-2.892278	-2.179998	-1.875172
H	-4.763777	-1.148150	-1.474873
H	0.507999	1.917817	1.683841
H	0.737589	2.871259	0.211843
H	-6.982677	1.346501	-2.024088
H	-6.778833	-0.391193	-2.270236
H	-7.859651	0.218905	-1.014506
H	-6.035525	2.416264	0.114675
H	-6.800550	1.241457	1.159685
H	-5.052538	1.470249	1.226568
H	4.956291	0.405842	-2.417063
H	5.657754	1.540012	-1.288836
H	4.730979	-1.661947	1.481294
H	3.609730	-2.548672	0.477485
H	6.925015	-0.694874	-1.550870
H	6.578535	-0.201750	0.094210
H	6.073248	-2.625825	-0.286076
H	4.909969	-2.184526	-1.520030

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	1.344611
O1	C14	1.420767
O2	C12	1.208158
O3	C23	1.205587
O4	C24	1.206797
N5	C24	1.387938
N5	C23	1.390268
N5	C14	1.427790
C6	C9	1.509649
C6	C7	1.492416
C6	C10	1.509427
C6	C8	1.522524
C7	H25	1.085085
C7	C11	1.477939
C7	C8	1.523396
C8	C12	1.468349
C8	H26	1.083789
C9	H29	1.087243
C9	H27	1.091760
C9	H28	1.091940
C10	H32	1.089202
C10	H30	1.091343
C10	H31	1.091781
C11	H33	1.085564
C11	C13	1.337049
C13	C15	1.498411
C13	C16	1.497619
C14	H35	1.087390
C14	H34	1.087456
C15	H36	1.093003
C15	H38	1.093180
C15	H37	1.089685
C16	H41	1.088142
C16	H39	1.092972
C16	H40	1.093082
C17	C23	1.483721
C17	C19	1.482856
C17	C18	1.333895
C18	C24	1.481825
C18	C20	1.482286
C19	H42	1.094408
C19	H43	1.092265
C19	C21	1.529878
C20	H45	1.092337
C20	H44	1.094447
C20	C22	1.529523
C21	H47	1.093422
C21	H46	1.090482
C21	C22	1.527233
C22	H49	1.093349
C22	H48	1.090476

Solvation input


CPCM Dielectric	-0.03801063Eh
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	-1094.86893307	Eh
Nuclear Repulsion	2071.60321511	Eh
Electronic Energy	-3166.47214818	Eh
One Electron Energy	-5605.73464377	Eh
Two Electron Energy	2439.26249559	Eh
Potential Energy	-2184.91540133	Eh
Kinetic Energy	1090.04646826	Eh
Virial Ratio	2.00442409
Dispersion correction	-0.022621860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.33295	19.57822	1.24527
y	-13.66613	12.65562	-1.01051
z	-5.63965	4.41219	-1.22747
μ [Debye]			5.13324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86893307	Eh
Final Single Point Energy	-1094.89155493
CPCM Dielectric	-0.03801063	Eh
Nuclear Repulsion	2071.60321511	Eh
Dispersion correction	-0.022621860	Eh

Report data

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