Tetramethrin_RR_CONF160_water

Title:	Tetramethrin_RR_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408038
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_CONF160_water
O	-0.212202	1.518265	0.041358
O	-1.386519	1.148975	-1.836123
O	3.085345	2.568442	1.189042
O	1.531558	-0.528774	-1.747189
N	2.054827	1.286402	-0.430801
C	-3.709245	0.888766	0.291844
C	-3.338295	-0.446118	-0.274850
C	-2.252164	0.443595	0.278831
C	-4.191144	1.971008	-0.640895
C	-4.361470	0.937045	1.650680
C	-3.660551	-1.717648	0.421253
C	-1.274823	1.053390	-0.637353
C	-4.731105	-2.472656	0.160967
C	0.887429	2.068054	-0.674289
C	-4.975437	-3.757367	0.891320
C	-5.767059	-2.115020	-0.859978
C	3.948106	0.401694	0.538438
C	3.486923	-0.515333	-0.313823
C	5.178666	0.265200	1.354861
C	4.108358	-1.838618	-0.561936
C	6.007712	-0.908880	0.832025
C	5.137665	-2.128605	0.532312
C	3.027062	1.564264	0.524772
C	2.253678	0.010945	-0.945799
H	-3.368469	-0.489018	-1.359901
H	-1.850703	0.176255	1.250432
H	-3.801734	1.872867	-1.651819
H	-5.280161	1.935138	-0.708154
H	-3.920019	2.960693	-0.267714
H	-4.214897	1.913459	2.115804
H	-5.437076	0.772377	1.559269
H	-3.968847	0.182244	2.331001
H	-2.969124	-2.047639	1.191250
H	1.058224	3.076503	-0.305242
H	0.686795	2.115167	-1.741610
H	-5.934424	-3.732884	1.414961
H	-5.025558	-4.599390	0.196210
H	-4.195875	-3.969969	1.622527
H	-6.758404	-2.080867	-0.401269
H	-5.589928	-1.152183	-1.336765
H	-5.818497	-2.874870	-1.644183
H	5.755086	1.192735	1.331607
H	4.900443	0.107548	2.401634
H	3.342398	-2.616793	-0.594833
H	4.581071	-1.837372	-1.549043
H	6.527980	-0.603605	-0.080128
H	6.776869	-1.165545	1.561094
H	4.616357	-2.432822	1.444206
H	5.762151	-2.970592	0.232347

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	1.422535
O1	C12	1.343846
O2	C12	1.207751
O3	C23	1.205415
O4	C24	1.206225
N5	C14	1.425863
N5	C23	1.391247
N5	C24	1.389804
C6	C7	1.496884
C6	C10	1.508033
C6	C8	1.523624
C6	C9	1.507805
C7	C8	1.509249
C7	H25	1.086318
C7	C11	1.484991
C8	H26	1.084735
C8	C12	1.471883
C9	H29	1.091902
C9	H28	1.091681
C9	H27	1.087768
C10	H30	1.091425
C10	H31	1.091971
C10	H32	1.089364
C11	H33	1.086214
C11	C13	1.335617
C13	C16	1.497809
C13	C15	1.497864
C14	H34	1.087353
C14	H35	1.087036
C15	H37	1.093020
C15	H38	1.089762
C15	H36	1.092911
C16	H40	1.088924
C16	H39	1.092861
C16	H41	1.093158
C17	C19	1.483056
C17	C23	1.483266
C17	C18	1.334158
C18	C20	1.482843
C18	C24	1.482314
C19	H43	1.094530
C19	H42	1.092301
C19	C21	1.529424
C20	H45	1.094458
C20	H44	1.092398
C20	C22	1.530014
C21	H46	1.093570
C21	H47	1.090422
C21	C22	1.527920
C22	H49	1.090369
C22	H48	1.093554

Solvation input


CPCM Dielectric	-0.03911781Eh
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	-1094.86895318	Eh
Nuclear Repulsion	2056.84279093	Eh
Electronic Energy	-3151.71174411	Eh
One Electron Energy	-5576.14415093	Eh
Two Electron Energy	2424.43240682	Eh
Potential Energy	-2184.90794120	Eh
Kinetic Energy	1090.03898802	Eh
Virial Ratio	2.00443100
Dispersion correction	-0.022616623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.72044	23.58815	0.86771
y	-15.27842	14.23423	-1.04418
z	6.94992	-5.64172	1.30820
μ [Debye]			4.79223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86895318	Eh
Final Single Point Energy	-1094.8915698
CPCM Dielectric	-0.03911781	Eh
Nuclear Repulsion	2056.84279093	Eh
Dispersion correction	-0.022616623	Eh

Report data

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