Tetramethrin_1R_CONF166_water

Title:	Tetramethrin_1R_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408253
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_CONF166_water
O	0.196525	0.528623	0.459565
O	1.724863	0.846982	2.053387
O	-2.568290	2.552635	-0.049937
O	-2.200253	-1.811709	1.157410
N	-2.079046	0.459818	0.786154
C	3.630504	1.217068	-0.432066
C	3.810004	-0.157263	0.136312
C	2.412521	0.341519	-0.189744
C	3.921186	2.403661	0.453455
C	3.966479	1.472021	-1.881365
C	4.374707	-1.278225	-0.639979
C	1.457557	0.600870	0.898560
C	5.333884	-2.100576	-0.204605
C	-0.838599	0.730722	1.421313
C	5.850026	-3.211324	-1.066438
C	5.962086	-1.975723	1.159107
C	-4.007582	0.647128	-0.458447
C	-3.905238	-0.632370	-0.095385
C	-5.113385	1.219183	-1.263605
C	-4.892888	-1.692040	-0.412723
C	-5.924681	0.085566	-1.893418
C	-6.190347	-1.046434	-0.901999
C	-2.838015	1.384647	0.077636
C	-2.656238	-0.801460	0.684154
H	4.039133	-0.166457	1.197330
H	1.961168	-0.061765	-1.089420
H	3.778130	2.198119	1.511899
H	3.295677	3.257268	0.184986
H	4.961809	2.706279	0.320658
H	5.037829	1.645166	-1.999849
H	3.446284	2.361968	-2.240028
H	3.689221	0.645449	-2.533983
H	3.972418	-1.434915	-1.636371
H	-0.833118	1.759009	1.780936
H	-0.716448	0.058395	2.269399
H	5.714716	-4.181006	-0.579975
H	6.923955	-3.103695	-1.240132
H	5.352679	-3.247097	-2.035510
H	6.762523	-2.702937	1.292375
H	5.238540	-2.144687	1.959354
H	6.392946	-0.986782	1.323976
H	-5.745775	1.836946	-0.618352
H	-4.718226	1.889545	-2.030237
H	-4.477897	-2.357291	-1.176378
H	-5.073957	-2.316201	0.465188
H	-6.868063	0.480507	-2.271710
H	-5.380685	-0.309040	-2.756006
H	-6.824866	-1.805458	-1.360584
H	-6.741595	-0.653011	-0.043509

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	1.337213
O1	C14	1.427335
O2	C12	1.210640
O3	C23	1.205497
O4	C24	1.205196
N5	C23	1.390446
N5	C14	1.419692
N5	C24	1.390819
C6	C7	1.498019
C6	C8	1.519470
C6	C9	1.508856
C6	C10	1.509420
C7	C8	1.519228
C7	H25	1.085515
C7	C11	1.475830
C8	H26	1.084331
C8	C12	1.470927
C9	H27	1.087665
C9	H29	1.091837
C9	H28	1.091779
C10	H32	1.089038
C10	H30	1.091700
C10	H31	1.091443
C11	C13	1.336350
C11	H33	1.085903
C13	C16	1.506631
C13	C15	1.497638
C14	H34	1.089373
C14	H35	1.089125
C15	H36	1.093270
C15	H37	1.093196
C15	H38	1.089832
C16	H41	1.091250
C16	H39	1.089633
C16	H40	1.092000
C17	C19	1.482675
C17	C23	1.482972
C17	C18	1.333943
C18	C24	1.481983
C18	C20	1.482922
C19	H43	1.092365
C19	H42	1.094486
C19	C21	1.529691
C20	H44	1.094507
C20	C22	1.529574
C20	H45	1.092287
C21	H47	1.093482
C21	C22	1.528043
C21	H46	1.090437
C22	H48	1.090427
C22	H49	1.093463

Solvation input


CPCM Dielectric	-0.03710990Eh
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	-1094.87015021	Eh
Nuclear Repulsion	2025.90330007	Eh
Electronic Energy	-3120.77345028	Eh
One Electron Energy	-5513.93060531	Eh
Two Electron Energy	2393.15715503	Eh
Potential Energy	-2184.90092119	Eh
Kinetic Energy	1090.03077098	Eh
Virial Ratio	2.00443967
Dispersion correction	-0.021516033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.63049	-22.92660	-1.29611
y	-6.19291	5.68742	-0.50549
z	-10.70358	9.11868	-1.58490
μ [Debye]			5.36033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87015021	Eh
Final Single Point Energy	-1094.89166624
CPCM Dielectric	-0.0371099	Eh
Nuclear Repulsion	2025.90330007	Eh
Dispersion correction	-0.021516033	Eh

Report data

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