Tetramethrin_RR_CONF207_water

Title:	Tetramethrin_RR_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408015
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_CONF207_water
O	-0.663161	1.079902	1.227490
O	-1.572977	2.980324	0.462708
O	2.170850	-0.607453	2.230684
O	1.454835	2.533279	-0.965928
N	1.640000	1.211475	0.913996
C	-2.400437	-0.010910	-1.163400
C	-2.780145	-0.555771	0.184181
C	-2.663494	0.940115	-0.007050
C	-0.989848	-0.235553	-1.652962
C	-3.413553	0.011365	-2.280481
C	-4.111611	-1.132499	0.461452
C	-1.594135	1.776196	0.567285
C	-4.365308	-2.289080	1.083305
C	0.533401	1.719980	1.655888
C	-5.776329	-2.743669	1.307901
C	-3.323475	-3.230855	1.604644
C	3.184022	-0.273124	0.059175
C	2.980001	0.654044	-0.878477
C	4.130761	-1.408899	-0.052989
C	3.682747	0.715603	-2.182690
C	4.586686	-1.552891	-1.506290
C	4.907397	-0.200518	-2.141184
C	2.305962	0.026080	1.214412
C	1.952356	1.601162	-0.385139
H	-1.954879	-1.015327	0.715065
H	-3.597228	1.486030	-0.090992
H	-0.279877	-0.416021	-0.848067
H	-0.965686	-1.111833	-2.303016
H	-0.635596	0.614101	-2.239097
H	-3.135910	0.755212	-3.029171
H	-3.453283	-0.959048	-2.778789
H	-4.418886	0.251433	-1.937451
H	-4.962124	-0.544772	0.128015
H	0.671425	1.483213	2.707655
H	0.479450	2.799941	1.543129
H	-6.505806	-2.038377	0.910837
H	-5.954904	-3.714609	0.838931
H	-5.979970	-2.875957	2.373645
H	-2.301657	-2.900137	1.433028
H	-3.450058	-3.388208	2.677825
H	-3.433772	-4.212894	1.139511
H	4.985631	-1.228710	0.606274
H	3.664188	-2.329698	0.304169
H	2.995771	0.410213	-2.978195
H	3.970939	1.743947	-2.410914
H	5.460581	-2.203568	-1.550526
H	3.798808	-2.044600	-2.083054
H	5.290884	-0.343007	-3.151898
H	5.700999	0.288478	-1.569512

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	1.423020
O1	C12	1.336940
O2	C12	1.208846
O3	C23	1.205167
O4	C24	1.205689
N5	C24	1.391824
N5	C14	1.426023
N5	C23	1.392450
C6	C9	1.509933
C6	C10	1.508234
C6	C8	1.520129
C6	C7	1.502340
C7	C8	1.512565
C7	C11	1.477260
C7	H25	1.083556
C8	H26	1.084863
C8	C12	1.473913
C9	H28	1.091339
C9	H27	1.088340
C9	H29	1.091311
C10	H31	1.091600
C10	H30	1.091298
C10	H32	1.089035
C11	C13	1.337439
C11	H33	1.086267
C13	C15	1.499358
C13	C16	1.498049
C14	H34	1.086887
C14	H35	1.087171
C15	H38	1.093060
C15	H37	1.092953
C15	H36	1.089602
C16	H41	1.092206
C16	H40	1.092017
C16	H39	1.087630
C17	C19	1.482862
C17	C23	1.481582
C17	C18	1.334337
C18	C24	1.482049
C18	C20	1.482772
C19	H42	1.094485
C19	H43	1.092302
C19	C21	1.529930
C20	H44	1.094544
C20	H45	1.092077
C20	C22	1.529957
C21	C22	1.528024
C21	H47	1.093246
C21	H46	1.090426
C22	H49	1.093494
C22	H48	1.090371

Solvation input


CPCM Dielectric	-0.04184703Eh
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	-1094.86879772	Eh
Nuclear Repulsion	2134.62423316	Eh
Electronic Energy	-3229.49303087	Eh
One Electron Energy	-5731.00041422	Eh
Two Electron Energy	2501.50738335	Eh
Potential Energy	-2184.91408929	Eh
Kinetic Energy	1090.04529157	Eh
Virial Ratio	2.00442505
Dispersion correction	-0.024795374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63154	13.95787	1.32632
y	-21.25778	19.05022	-2.20756
z	-10.75613	9.81280	-0.94333
μ [Debye]			6.97136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86879772	Eh
Final Single Point Energy	-1094.89359309
CPCM Dielectric	-0.04184703	Eh
Nuclear Repulsion	2134.62423316	Eh
Dispersion correction	-0.024795374	Eh

Report data

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