Tetramethrin_RR_CONF8_water

Title:	Tetramethrin_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464385
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_CONF8_water
O	-0.516083	1.800681	1.404361
O	-0.379601	-0.423631	1.609147
O	1.499951	2.665800	-0.703278
O	2.524602	-0.297379	2.589304
N	1.806357	1.408358	1.204125
C	-2.243773	0.141314	-0.990607
C	-2.891418	-0.723319	0.057199
C	-2.240207	0.566517	0.469510
C	-0.966451	-0.333795	-1.637683
C	-3.117213	0.948717	-1.916421
C	-4.364190	-0.856905	0.166123
C	-0.972998	0.554567	1.222059
C	-5.071561	-1.940350	-0.167584
C	0.762945	1.975939	2.001066
C	-6.560713	-1.975164	-0.004688
C	-4.470984	-3.190892	-0.731081
C	2.944331	0.723608	-0.681216
C	3.231959	-0.152303	0.282375
C	3.481193	0.682592	-2.062293
C	4.126432	-1.324653	0.128563
C	4.660789	-0.289269	-2.121390
C	4.373889	-1.581611	-1.359145
C	2.008618	1.732570	-0.132690
C	2.506087	0.243717	1.512950
H	-2.323559	-1.615609	0.302733
H	-2.892724	1.403292	0.698347
H	-1.199866	-0.911927	-2.533838
H	-0.346567	0.510779	-1.947736
H	-0.367346	-0.972242	-0.989838
H	-4.017819	1.318078	-1.427324
H	-2.571988	1.810917	-2.304583
H	-3.428077	0.343011	-2.770200
H	-4.902051	0.006307	0.548092
H	0.806474	1.541750	2.999125
H	0.885950	3.052413	2.082172
H	-6.950167	-1.053699	0.427629
H	-7.055555	-2.133499	-0.966507
H	-6.865717	-2.805327	0.637494
H	-3.391174	-3.135573	-0.857393
H	-4.692593	-4.050353	-0.093121
H	-4.907963	-3.413789	-1.708009
H	2.685143	0.369476	-2.745653
H	3.780496	1.682093	-2.385282
H	5.068789	-1.131138	0.650611
H	3.689201	-2.202479	0.609279
H	4.897493	-0.512572	-3.162210
H	5.544618	0.193002	-1.694773
H	5.205499	-2.277480	-1.474733
H	3.494581	-2.068488	-1.790095

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	1.339703
O1	C14	1.422211
O2	C12	1.207820
O3	C23	1.206330
O4	C24	1.204851
N5	C24	1.393335
N5	C23	1.390359
N5	C14	1.430375
C6	C7	1.504969
C6	C8	1.520773
C6	C10	1.507292
C6	C9	1.508638
C7	C8	1.502582
C7	C11	1.482824
C7	H25	1.085786
C8	C12	1.473870
C8	H26	1.085512
C9	H27	1.091702
C9	H29	1.089149
C9	H28	1.092563
C10	H31	1.091480
C10	H30	1.089373
C10	H32	1.091996
C11	C13	1.336259
C11	H33	1.086430
C13	C16	1.497357
C13	C15	1.498439
C14	H35	1.086510
C14	H34	1.089283
C15	H36	1.089803
C15	H38	1.092976
C15	H37	1.093176
C16	H40	1.093058
C16	H39	1.088579
C16	H41	1.093171
C17	C23	1.481366
C17	C19	1.482321
C17	C18	1.333588
C18	C24	1.482578
C18	C20	1.482614
C19	H42	1.094860
C19	H43	1.092203
C19	C21	1.529527
C20	H45	1.092171
C20	H44	1.094540
C20	C22	1.529882
C21	H46	1.090504
C21	C22	1.527572
C21	H47	1.093499
C22	H49	1.093595
C22	H48	1.090490

Solvation input


CPCM Dielectric	-0.03992850Eh
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	-1094.86838227	Eh
Nuclear Repulsion	2147.15785330	Eh
Electronic Energy	-3242.02623557	Eh
One Electron Energy	-5756.86128403	Eh
Two Electron Energy	2514.83504846	Eh
Potential Energy	-2184.91488316	Eh
Kinetic Energy	1090.04650089	Eh
Virial Ratio	2.00442356
Dispersion correction	-0.025391813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.40476	18.73329	0.32854
y	-15.41131	15.18860	-0.22270
z	-18.83889	17.14434	-1.69456
μ [Debye]			4.42379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86838227	Eh
Final Single Point Energy	-1094.89377408
CPCM Dielectric	-0.0399285	Eh
Nuclear Repulsion	2147.1578533	Eh
Dispersion correction	-0.025391813	Eh

Report data

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