Tetramethrin_RR_CONF141_water

Title:	Tetramethrin_RR_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408048
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_CONF141_water
O	-0.292247	-0.696779	-0.534738
O	-1.637896	-0.084071	-2.217826
O	1.799634	1.700382	-1.340582
O	2.712970	-2.478878	0.183590
N	1.991756	-0.539189	-0.836656
C	-3.052119	1.490095	0.127128
C	-3.851922	0.296545	-0.260889
C	-2.375105	0.125988	0.049559
C	-2.765558	2.548962	-0.908759
C	-3.190562	2.050542	1.521701
C	-4.879076	-0.307079	0.625035
C	-1.438278	-0.211553	-1.031575
C	-5.297447	-1.572900	0.543720
C	0.778789	-0.991483	-1.427011
C	-6.382537	-2.095630	1.433581
C	-4.743068	-2.556570	-0.440805
C	3.602805	0.855488	0.039512
C	3.875116	-0.375019	0.477143
C	4.394267	2.068460	0.356452
C	5.033544	-0.742194	1.325943
C	5.344546	1.764927	1.516177
C	6.035641	0.413356	1.347321
C	2.378974	0.795052	-0.793915
C	2.833270	-1.299077	-0.032395
H	-4.073011	0.234920	-1.323626
H	-2.130556	-0.310738	1.010932
H	-2.779541	2.168999	-1.927868
H	-3.524873	3.330664	-0.845267
H	-1.796040	3.019021	-0.733913
H	-2.296755	2.614010	1.794573
H	-4.040438	2.733581	1.578004
H	-3.333980	1.276116	2.274738
H	-5.340800	0.343487	1.362168
H	0.640160	-0.506714	-2.390755
H	0.832808	-2.067734	-1.579889
H	-6.765969	-1.330151	2.107679
H	-7.220455	-2.477548	0.844738
H	-6.025107	-2.932892	2.038147
H	-4.516454	-3.506513	0.047809
H	-5.478737	-2.778109	-1.217928
H	-3.836632	-2.207149	-0.932381
H	4.952794	2.378610	-0.532105
H	3.730854	2.900730	0.601772
H	4.682592	-0.971244	2.336980
H	5.500307	-1.656952	0.953938
H	6.088038	2.558756	1.594345
H	4.780947	1.769087	2.453099
H	6.755032	0.256912	2.151607
H	6.603591	0.412871	0.413036

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	1.424823
O1	C12	1.340029
O2	C12	1.209665
O3	C23	1.205862
O4	C24	1.205426
N5	C24	1.390112
N5	C14	1.422806
N5	C23	1.389951
C6	C10	1.509338
C6	C7	1.488222
C6	C9	1.508767
C6	C8	1.524845
C7	H25	1.087239
C7	C11	1.484678
C7	C8	1.518702
C8	H26	1.083869
C8	C12	1.469840
C9	H27	1.087727
C9	H29	1.091555
C9	H28	1.091627
C10	H32	1.089665
C10	H30	1.091259
C10	H31	1.091788
C11	C13	1.335646
C11	H33	1.086181
C13	C16	1.498076
C13	C15	1.497504
C14	H35	1.088396
C14	H34	1.087668
C15	H38	1.092824
C15	H36	1.089673
C15	H37	1.093025
C16	H39	1.092012
C16	H40	1.092799
C16	H41	1.088746
C17	C19	1.482621
C17	C23	1.481896
C17	C18	1.334100
C18	C24	1.482887
C18	C20	1.482307
C19	H42	1.094385
C19	C21	1.529747
C19	H43	1.092233
C20	H44	1.094453
C20	H45	1.092263
C20	C22	1.529690
C21	H46	1.090438
C21	C22	1.527373
C21	H47	1.093382
C22	H48	1.090355
C22	H49	1.093369

Solvation input


CPCM Dielectric	-0.03648408Eh
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	-1094.86873791	Eh
Nuclear Repulsion	2064.60792807	Eh
Electronic Energy	-3159.47666598	Eh
One Electron Energy	-5591.48338244	Eh
Two Electron Energy	2432.00671646	Eh
Potential Energy	-2184.91666394	Eh
Kinetic Energy	1090.04792603	Eh
Virial Ratio	2.00442257
Dispersion correction	-0.022586478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.82291	19.13104	1.30813
y	4.90744	-4.50440	0.40304
z	11.86864	-10.16256	1.70609
μ [Debye]			5.55973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86873791	Eh
Final Single Point Energy	-1094.89132439
CPCM Dielectric	-0.03648408	Eh
Nuclear Repulsion	2064.60792807	Eh
Dispersion correction	-0.022586478	Eh

Report data

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