Tetramethrin_1R_CONF127_water

Title:	Tetramethrin_1R_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407022
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_CONF127_water
O	0.301804	1.389813	-0.668497
O	1.451778	1.987134	1.164159
O	-1.611821	0.261721	1.719801
O	-2.821384	1.731135	-2.402875
N	-1.986344	1.322002	-0.289799
C	3.797513	0.784195	-0.618103
C	3.478181	-0.096023	0.551622
C	2.356818	0.373414	-0.353689
C	4.248618	2.198063	-0.348922
C	4.430576	0.190842	-1.852806
C	3.810697	-1.533795	0.589801
C	1.359508	1.328768	0.155322
C	4.364109	-2.193705	1.612833
C	-0.835195	2.161936	-0.297848
C	4.625861	-3.667330	1.520207
C	4.763294	-1.575909	2.918508
C	-3.422439	-0.397231	0.250464
C	-3.777285	0.037937	-0.959762
C	-4.101786	-1.480459	1.001541
C	-4.905094	-0.495908	-1.760939
C	-5.460076	-1.768154	0.360033
C	-5.369993	-1.825680	-1.164310
C	-2.247598	0.384007	0.702424
C	-2.849144	1.123064	-1.362314
H	3.514322	0.417696	1.505983
H	1.962354	-0.355595	-1.052960
H	3.931113	2.869574	-1.148984
H	5.338978	2.230907	-0.309056
H	3.879546	2.596589	0.593885
H	4.048858	-0.800751	-2.090745
H	5.511756	0.111221	-1.724435
H	4.247552	0.829996	-2.718323
H	3.567385	-2.102821	-0.302833
H	-0.973338	2.946546	-1.038117
H	-0.707490	2.621057	0.679453
H	4.108309	-4.206898	2.317782
H	5.689937	-3.885353	1.642394
H	4.303140	-4.085238	0.566852
H	4.155490	-1.976353	3.734705
H	4.676163	-0.491242	2.940814
H	5.799642	-1.828150	3.156701
H	-3.470526	-2.374576	0.991672
H	-4.215661	-1.203121	2.051857
H	-5.720494	0.234411	-1.762946
H	-4.607081	-0.618090	-2.804677
H	-5.855047	-2.707784	0.747481
H	-6.166872	-0.986364	0.651606
H	-6.338465	-2.094587	-1.587099
H	-4.669711	-2.613320	-1.455337

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	1.423489
O1	C12	1.342066
O2	C12	1.208185
O3	C23	1.205911
O4	C24	1.205524
N5	C14	1.425026
N5	C23	1.390178
N5	C24	1.390787
C6	C8	1.521269
C6	C10	1.509082
C6	C7	1.498337
C6	C9	1.508303
C7	C8	1.515722
C7	H25	1.084444
C7	C11	1.476216
C8	H26	1.084452
C8	C12	1.471877
C9	H29	1.088082
C9	H28	1.091583
C9	H27	1.091712
C10	H32	1.091391
C10	H31	1.091682
C10	H30	1.088844
C11	H33	1.086180
C11	C13	1.337288
C13	C15	1.499555
C13	C16	1.498602
C14	H35	1.087298
C14	H34	1.087518
C15	H37	1.093033
C15	H38	1.089808
C15	H36	1.093215
C16	H40	1.088390
C16	H41	1.092876
C16	H39	1.093599
C17	C18	1.334142
C17	C19	1.482907
C17	C23	1.481503
C18	C24	1.483575
C18	C20	1.482845
C19	C21	1.529462
C19	H43	1.092267
C19	H42	1.094546
C20	C22	1.529834
C20	H45	1.092305
C20	H44	1.094645
C21	H47	1.093513
C21	H46	1.090423
C21	C22	1.528086
C22	H49	1.093375
C22	H48	1.090413

Solvation input


CPCM Dielectric	-0.03913575Eh
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	-1094.87025549	Eh
Nuclear Repulsion	2055.98698112	Eh
Electronic Energy	-3150.85723661	Eh
One Electron Energy	-5574.37798599	Eh
Two Electron Energy	2423.52074938	Eh
Potential Energy	-2184.90422464	Eh
Kinetic Energy	1090.03396916	Eh
Virial Ratio	2.00443682
Dispersion correction	-0.021881868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40428	-21.42212	-1.01784
y	-16.96691	15.36283	-1.60408
z	2.79929	-3.53423	-0.73495
μ [Debye]			5.17756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87025549	Eh
Final Single Point Energy	-1094.89213735
CPCM Dielectric	-0.03913575	Eh
Nuclear Repulsion	2055.98698112	Eh
Dispersion correction	-0.021881868	Eh

Report data

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