Tetramethrin_1R_CONF166_octanol

Title:	Tetramethrin_1R_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464041
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_1R_CONF166_octanol
O	0.203717	0.497256	0.530659
O	1.766302	0.939202	2.057634
O	-2.518137	2.543197	0.047579
O	-2.198472	-1.829347	1.238220
N	-2.058816	0.444284	0.884643
C	3.587541	1.265707	-0.491562
C	3.821740	-0.078909	0.125224
C	2.401731	0.367703	-0.182896
C	3.861196	2.493537	0.342346
C	3.877048	1.480352	-1.957815
C	4.385637	-1.220911	-0.619575
C	1.470815	0.637287	0.925393
C	5.276280	-2.109612	-0.166500
C	-0.812340	0.702058	1.511919
C	5.744108	-3.234227	-1.041443
C	5.876247	-2.099068	1.206724
C	-3.950842	0.645718	-0.411443
C	-3.861836	-0.636545	-0.054883
C	-5.025160	1.223535	-1.254734
C	-4.834587	-1.694615	-0.420527
C	-5.800596	0.093191	-1.934051
C	-6.109170	-1.047946	-0.965743
C	-2.794590	1.377428	0.162392
C	-2.635699	-0.815284	0.760340
H	4.069233	-0.037185	1.180416
H	1.938789	-0.083924	-1.053435
H	3.768643	2.318525	1.411793
H	3.187090	3.309566	0.073377
H	4.880674	2.838099	0.157198
H	4.939533	1.679487	-2.112969
H	3.321635	2.342703	-2.331868
H	3.606225	0.626392	-2.577417
H	4.022318	-1.352105	-1.634825
H	-0.794900	1.728173	1.878629
H	-0.681649	0.021376	2.352932
H	5.549183	-4.203266	-0.573497
H	6.824291	-3.183729	-1.203785
H	5.257813	-3.229592	-2.017016
H	6.962324	-2.207770	1.151496
H	5.512388	-2.948359	1.792509
H	5.667123	-1.193803	1.773816
H	-5.689014	1.829758	-0.629848
H	-4.601915	1.907077	-1.994791
H	-4.384221	-2.356775	-1.167304
H	-5.054399	-2.324643	0.444729
H	-6.725914	0.487417	-2.356430
H	-5.213018	-0.291995	-2.772546
H	-6.719982	-1.804652	-1.460032
H	-6.702368	-0.663152	-0.131193

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	1.334526
O1	C14	1.427301
O2	C12	1.208485
O3	C23	1.203589
O4	C24	1.203271
N5	C23	1.390600
N5	C14	1.419023
N5	C24	1.390955
C6	C7	1.497754
C6	C8	1.519155
C6	C10	1.509896
C6	C9	1.509257
C7	C8	1.520140
C7	H25	1.084631
C7	C11	1.475423
C8	H26	1.084491
C8	C12	1.472272
C9	H29	1.091942
C9	H28	1.092093
C9	H27	1.087618
C10	H32	1.089266
C10	H30	1.092063
C10	H31	1.091810
C11	H33	1.086253
C11	C13	1.337278
C13	C16	1.498605
C13	C15	1.499716
C14	H34	1.089813
C14	H35	1.089822
C15	H36	1.093621
C15	H38	1.090067
C15	H37	1.093481
C16	H41	1.088499
C16	H39	1.092900
C16	H40	1.093998
C17	C19	1.482960
C17	C23	1.483781
C17	C18	1.333887
C18	C24	1.483222
C18	C20	1.483055
C19	H43	1.092726
C19	H42	1.094847
C19	C21	1.529853
C20	H44	1.094971
C20	C22	1.529707
C20	H45	1.092667
C21	H47	1.093933
C21	C22	1.528081
C21	H46	1.090886
C22	H49	1.093812
C22	H48	1.090879

Solvation input


CPCM Dielectric	-0.03052355Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.88174191	Eh
Nuclear Repulsion	2028.77904536	Eh
Electronic Energy	-3123.66078727	Eh
One Electron Energy	-5519.60754387	Eh
Two Electron Energy	2395.94675660	Eh
Potential Energy	-2184.92215115	Eh
Kinetic Energy	1090.04040924	Eh
Virial Ratio	2.00444142
Dispersion correction	-0.021414280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17715	-22.44333	-1.26618
y	-6.47607	5.91567	-0.56041
z	-11.63480	10.08370	-1.55110
μ [Debye]			5.28497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88174191	Eh
Final Single Point Energy	-1094.90315619
CPCM Dielectric	-0.03052355	Eh
Nuclear Repulsion	2028.77904536	Eh
Dispersion correction	-0.021414280	Eh

Report data

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