Tetramethrin_RR_CONF67_water

Title:	Tetramethrin_RR_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464377
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF67_water
O	-0.319118	1.345050	-0.023680
O	-1.480471	0.979609	1.861961
O	2.950474	2.816876	-1.071465
O	1.554979	-0.635247	1.530659
N	1.964534	1.315302	0.378557
C	-2.537338	-1.423187	0.109441
C	-3.596323	-0.373706	0.264878
C	-2.218167	0.032536	-0.205145
C	-1.977884	-2.080860	1.346241
C	-2.592771	-2.352292	-1.077756
C	-4.730568	-0.256214	-0.678559
C	-1.336921	0.815967	0.673870
C	-6.025093	-0.388584	-0.373968
C	0.740803	1.989338	0.671057
C	-7.081312	-0.235862	-1.426333
C	-6.545897	-0.699084	0.995583
C	3.965394	0.676925	-0.565363
C	3.551931	-0.342324	0.189626
C	5.238138	0.712343	-1.325914
C	4.275416	-1.624053	0.365762
C	6.145360	-0.422408	-0.846981
C	5.378191	-1.733563	-0.688757
C	2.948283	1.755404	-0.499797
C	2.255239	0.027085	0.804500
H	-3.811435	-0.112519	1.295958
H	-2.112364	0.250326	-1.262408
H	-2.531522	-2.999556	1.549125
H	-0.930553	-2.355400	1.205744
H	-2.049586	-1.459314	2.235852
H	-3.272476	-3.182558	-0.875728
H	-2.933334	-1.857783	-1.986563
H	-1.606847	-2.774398	-1.279882
H	-4.472794	-0.045681	-1.712630
H	0.565295	1.999396	1.744224
H	0.813347	3.015090	0.317052
H	-6.658855	-0.000549	-2.402989
H	-7.671820	-1.150341	-1.524823
H	-7.784991	0.557822	-1.162055
H	-7.140838	-1.615621	0.975840
H	-5.765610	-0.830030	1.742697
H	-7.214878	0.092062	1.343615
H	5.025293	0.613823	-2.395005
H	5.726458	1.681753	-1.203603
H	4.696920	-1.665695	1.374969
H	3.580667	-2.464123	0.294518
H	6.969583	-0.551271	-1.549301
H	6.590451	-0.145408	0.112645
H	6.061690	-2.539261	-0.418939
H	4.931593	-2.008376	-1.648312

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	1.342545
O1	C14	1.421689
O2	C12	1.207868
O3	C23	1.205625
O4	C24	1.206795
N5	C24	1.387602
N5	C23	1.390308
N5	C14	1.427375
C6	C10	1.508557
C6	C9	1.508376
C6	C7	1.499006
C6	C8	1.523143
C7	C11	1.479996
C7	C8	1.511710
C7	H25	1.085181
C8	C12	1.470723
C8	H26	1.084634
C9	H27	1.091641
C9	H29	1.087598
C9	H28	1.091794
C10	H32	1.091364
C10	H31	1.089244
C10	H30	1.091859
C11	C13	1.336448
C11	H33	1.086312
C13	C15	1.498798
C13	C16	1.497771
C14	H35	1.087543
C14	H34	1.087470
C15	H36	1.089816
C15	H38	1.093134
C15	H37	1.093010
C16	H39	1.092879
C16	H40	1.088198
C16	H41	1.092966
C17	C23	1.483890
C17	C19	1.483095
C17	C18	1.334102
C18	C24	1.481872
C18	C20	1.482324
C19	H42	1.094516
C19	H43	1.092324
C19	C21	1.529735
C20	H45	1.092460
C20	H44	1.094485
C20	C22	1.529744
C21	H47	1.093488
C21	H46	1.090506
C21	C22	1.527321
C22	H49	1.093489
C22	H48	1.090469

Solvation input


CPCM Dielectric	-0.03804555Eh
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	-1094.86940042	Eh
Nuclear Repulsion	2065.59358351	Eh
Electronic Energy	-3160.46298393	Eh
One Electron Energy	-5593.63309628	Eh
Two Electron Energy	2433.17011234	Eh
Potential Energy	-2184.91253542	Eh
Kinetic Energy	1090.04313500	Eh
Virial Ratio	2.00442759
Dispersion correction	-0.022751240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63889	20.88247	1.24359
y	-18.24251	16.99125	-1.25126
z	-5.54844	4.32083	-1.22761
μ [Debye]			5.46291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86940042	Eh
Final Single Point Energy	-1094.89215166
CPCM Dielectric	-0.03804555	Eh
Nuclear Repulsion	2065.59358351	Eh
Dispersion correction	-0.022751240	Eh

Report data

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