Tetramethrin_1R_CONF161_water

Title:	Tetramethrin_1R_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415074
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_1R_CONF161_water
O	0.195622	0.536755	0.144732
O	1.832139	2.000044	0.534154
O	-2.548257	0.053030	2.220980
O	-2.161439	1.510814	-2.063609
N	-2.052034	1.015302	0.184149
C	3.455188	-0.077205	-1.217095
C	3.829661	-0.185167	0.228635
C	2.364368	-0.229606	-0.167685
C	3.667803	1.241812	-1.917224
C	3.649030	-1.262499	-2.131484
C	4.463893	-1.379624	0.816257
C	1.482943	0.888605	0.204872
C	5.434443	-1.349052	1.735126
C	-0.765114	1.544376	0.464891
C	6.028454	-2.612514	2.277286
C	6.005962	-0.066580	2.281629
C	-4.008759	-0.193424	0.304292
C	-3.892766	0.228063	-0.956154
C	-5.147377	-0.979628	0.838019
C	-4.869006	-0.038666	-2.040135
C	-6.309728	-0.924874	-0.154878
C	-5.838909	-1.133961	-1.593619
C	-2.821445	0.263646	1.066198
C	-2.630157	0.993626	-1.081244
H	4.132647	0.757797	0.671948
H	1.886161	-1.202706	-0.150769
H	2.923917	1.392511	-2.701865
H	4.650194	1.245665	-2.392692
H	3.630233	2.096444	-1.245831
H	4.682123	-1.307530	-2.481395
H	3.007254	-1.172392	-3.009593
H	3.417357	-2.212818	-1.652761
H	4.105265	-2.345759	0.474703
H	-0.604816	2.437146	-0.137354
H	-0.704721	1.811771	1.518947
H	5.900999	-2.670275	3.361386
H	7.105403	-2.648909	2.093334
H	5.580264	-3.502527	1.836070
H	5.233950	0.590508	2.685534
H	6.537507	0.500909	1.515082
H	6.715688	-0.262965	3.084676
H	-4.826566	-2.012933	1.002393
H	-5.448428	-0.597253	1.815650
H	-5.408214	0.884624	-2.273385
H	-4.349770	-0.324827	-2.957409
H	-7.052242	-1.677836	0.110812
H	-6.804480	0.047014	-0.073970
H	-6.694375	-1.160738	-2.269018
H	-5.344375	-2.105769	-1.673305

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	1.428571
O1	C12	1.335893
O2	C12	1.210645
O3	C23	1.205202
O4	C24	1.205081
N5	C14	1.419471
N5	C23	1.391039
N5	C24	1.391372
C6	C8	1.521307
C6	C9	1.508374
C6	C7	1.497338
C6	C10	1.509504
C7	C8	1.518594
C7	H25	1.085130
C7	C11	1.474543
C8	H26	1.084385
C8	C12	1.471769
C9	H29	1.087463
C9	H28	1.091410
C9	H27	1.091668
C10	H30	1.091671
C10	H32	1.089015
C10	H31	1.091362
C11	C13	1.336870
C11	H33	1.085675
C13	C15	1.497706
C13	C16	1.506663
C14	H35	1.089120
C14	H34	1.088776
C15	H36	1.093094
C15	H37	1.093152
C15	H38	1.089802
C16	H41	1.089570
C16	H39	1.091287
C16	H40	1.091869
C17	C19	1.483048
C17	C23	1.482946
C17	C18	1.334103
C18	C24	1.481862
C18	C20	1.482971
C19	H42	1.094375
C19	H43	1.092064
C19	C21	1.529674
C20	H45	1.092193
C20	C22	1.529627
C20	H44	1.094356
C21	H47	1.093568
C21	C22	1.528190
C21	H46	1.090353
C22	H49	1.093309
C22	H48	1.090277

Solvation input


CPCM Dielectric	-0.03681507Eh
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	-1094.87019626	Eh
Nuclear Repulsion	2029.99921161	Eh
Electronic Energy	-3124.86940787	Eh
One Electron Energy	-5522.11557817	Eh
Two Electron Energy	2397.24617030	Eh
Potential Energy	-2184.90761390	Eh
Kinetic Energy	1090.03741764	Eh
Virial Ratio	2.00443359
Dispersion correction	-0.021555941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.84137	-22.24091	-1.39954
y	-12.75293	11.24792	-1.50501
z	-2.69960	2.02988	-0.66972
μ [Debye]			5.49422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87019626	Eh
Final Single Point Energy	-1094.89175221
CPCM Dielectric	-0.03681507	Eh
Nuclear Repulsion	2029.99921161	Eh
Dispersion correction	-0.021555941	Eh

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