Tetramethrin_RR_CONF7_water

Title:	Tetramethrin_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464379
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_CONF7_water
O	-0.533129	1.749030	1.459066
O	-0.432018	-0.481872	1.598945
O	1.477511	2.712586	-0.585342
O	2.492113	-0.436028	2.534473
N	1.783555	1.351767	1.249991
C	-2.183619	0.212149	-1.054788
C	-2.869327	-0.704192	-0.076701
C	-2.236012	0.567623	0.421535
C	-0.885447	-0.245672	-1.673352
C	-3.007248	1.071472	-1.979975
C	-4.338511	-0.851414	-0.024878
C	-0.999495	0.515350	1.222304
C	-5.021611	-1.999816	-0.075545
C	0.741971	1.883262	2.074430
C	-6.518790	-2.006132	0.003507
C	-4.403079	-3.357352	-0.214825
C	2.906819	0.761960	-0.676426
C	3.199910	-0.161870	0.239560
C	3.407266	0.771472	-2.071598
C	4.103106	-1.318032	0.026022
C	4.010200	-0.595086	-2.401360
C	4.893754	-1.115122	-1.267734
C	1.984738	1.748251	-0.068131
C	2.476722	0.167086	1.491677
H	-2.302719	-1.601741	0.147273
H	-2.896144	1.394005	0.665285
H	-0.310743	-0.907970	-1.027141
H	-1.089924	-0.792477	-2.595721
H	-0.254378	0.607204	-1.933219
H	-2.427513	1.933120	-2.315926
H	-3.299625	0.505366	-2.866663
H	-3.915358	1.448866	-1.511890
H	-4.907290	0.069457	0.068467
H	0.777921	1.395691	3.047843
H	0.872621	2.952856	2.214187
H	-6.956763	-2.464143	-0.887099
H	-6.862978	-2.599422	0.854722
H	-6.931269	-1.002437	0.104635
H	-4.682327	-3.996264	0.626719
H	-4.777983	-3.854024	-1.113338
H	-3.316989	-3.344113	-0.276895
H	2.596983	1.018695	-2.761540
H	4.154185	1.563498	-2.184348
H	4.773496	-1.439348	0.879827
H	3.506926	-2.234539	-0.022999
H	3.202228	-1.308136	-2.587565
H	4.586727	-0.526049	-3.324318
H	5.703263	-0.402779	-1.086298
H	5.363184	-2.055146	-1.559213

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	1.339970
O1	C14	1.422171
O2	C12	1.207618
O3	C23	1.206121
O4	C24	1.204743
N5	C24	1.393686
N5	C23	1.391086
N5	C14	1.430763
C6	C7	1.505500
C6	C8	1.519420
C6	C10	1.507571
C6	C9	1.509130
C7	C8	1.505603
C7	C11	1.477451
C7	H25	1.084806
C8	C12	1.474089
C8	H26	1.085401
C9	H28	1.091591
C9	H27	1.089271
C9	H29	1.092326
C10	H30	1.091510
C10	H32	1.089125
C10	H31	1.091868
C11	C13	1.337169
C11	H33	1.086382
C13	C16	1.498294
C13	C15	1.499278
C14	H35	1.086569
C14	H34	1.089289
C15	H38	1.089848
C15	H37	1.093172
C15	H36	1.093057
C16	H41	1.087943
C16	H40	1.092960
C16	H39	1.092879
C17	C19	1.482242
C17	C23	1.480887
C17	C18	1.333565
C18	C24	1.482906
C18	C20	1.482590
C19	H43	1.094489
C19	H42	1.092565
C19	C21	1.529625
C20	H45	1.094449
C20	H44	1.092302
C20	C22	1.529739
C21	C22	1.528468
C21	H47	1.090413
C21	H46	1.093586
C22	H48	1.093461
C22	H49	1.090399

Solvation input


CPCM Dielectric	-0.04047089Eh
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	-1094.86896448	Eh
Nuclear Repulsion	2150.68859826	Eh
Electronic Energy	-3245.55756274	Eh
One Electron Energy	-5763.87313311	Eh
Two Electron Energy	2518.31557037	Eh
Potential Energy	-2184.91301120	Eh
Kinetic Energy	1090.04404672	Eh
Virial Ratio	2.00442635
Dispersion correction	-0.025370240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89885	18.28796	0.38912
y	-14.89276	14.75260	-0.14016
z	-18.49385	16.82297	-1.67087
μ [Debye]			4.37520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86896448	Eh
Final Single Point Energy	-1094.89433472
CPCM Dielectric	-0.04047089	Eh
Nuclear Repulsion	2150.68859826	Eh
Dispersion correction	-0.025370240	Eh

Report data

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