Tetramethrin_1R_CONF179_water

Title:	Tetramethrin_1R_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406995
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_CONF179_water
O	0.640791	1.018543	-1.353332
O	1.476712	2.939827	-0.554357
O	-2.209609	-0.729940	-2.186438
O	-1.443868	2.627514	0.770143
N	-1.660974	1.178573	-1.011863
C	2.295790	-0.042718	1.099399
C	2.761103	-0.564716	-0.230372
C	2.591527	0.925253	-0.037002
C	0.869875	-0.315734	1.516233
C	3.251642	-0.000029	2.265596
C	4.123537	-1.098475	-0.435532
C	1.532120	1.736899	-0.660620
C	4.443662	-2.277620	-0.978742
C	-0.562630	1.627328	-1.804261
C	5.879009	-2.682090	-1.136801
C	3.456862	-3.294444	-1.463808
C	-3.183135	-0.245801	-0.023356
C	-2.965631	0.747883	0.840022
C	-4.123065	-1.372456	0.190982
C	-3.643586	0.905096	2.148807
C	-4.550811	-1.408814	1.659556
C	-4.865442	-0.013969	2.198597
C	-2.328592	-0.027277	-1.214404
C	-1.949377	1.657579	0.262716
H	1.979772	-1.046731	-0.806858
H	3.503500	1.496789	0.100121
H	0.842110	-1.196255	2.160687
H	0.207640	-0.515641	0.675940
H	0.457983	0.518840	2.087533
H	4.263318	0.279163	1.974285
H	3.301441	-0.974994	2.754351
H	2.911754	0.724000	3.008343
H	4.938840	-0.457370	-0.112144
H	-0.715442	1.313132	-2.833114
H	-0.505986	2.712494	-1.774794
H	6.564987	-1.931961	-0.743961
H	6.124578	-2.846151	-2.189290
H	6.079876	-3.626084	-0.623778
H	3.533727	-4.209751	-0.871758
H	3.674760	-3.580298	-2.495421
H	2.421387	-2.963423	-1.421663
H	-4.991682	-1.243434	-0.462323
H	-3.659887	-2.316156	-0.105615
H	-2.940806	0.660437	2.951538
H	-3.930360	1.947360	2.304742
H	-5.420484	-2.057415	1.769114
H	-3.749717	-1.853385	2.256449
H	-5.229204	-0.081986	3.224294
H	-5.671498	0.428943	1.607167

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	1.338041
O1	C14	1.422033
O2	C12	1.208883
O3	C23	1.205298
O4	C24	1.205734
N5	C24	1.391824
N5	C14	1.426757
N5	C23	1.393130
C6	C9	1.510471
C6	C10	1.508473
C6	C8	1.521787
C6	C7	1.502428
C7	C8	1.512004
C7	C11	1.477571
C7	H25	1.084045
C8	H26	1.084966
C8	C12	1.473096
C9	H27	1.091517
C9	H28	1.088398
C9	H29	1.092041
C10	H31	1.091750
C10	H32	1.091520
C10	H30	1.089173
C11	C13	1.337139
C11	H33	1.086423
C13	C15	1.499600
C13	C16	1.497663
C14	H34	1.086558
C14	H35	1.087043
C15	H37	1.093139
C15	H36	1.089763
C15	H38	1.093007
C16	H39	1.092803
C16	H41	1.087915
C16	H40	1.092436
C17	C23	1.482090
C17	C19	1.482822
C17	C18	1.334218
C18	C20	1.482315
C18	C24	1.481081
C19	H42	1.094509
C19	H43	1.092279
C19	C21	1.530032
C20	H45	1.092186
C20	H44	1.094593
C20	C22	1.529736
C21	C22	1.528120
C21	H47	1.093470
C21	H46	1.090421
C22	H49	1.093475
C22	H48	1.090414

Solvation input


CPCM Dielectric	-0.04261598Eh
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	-1094.86855332	Eh
Nuclear Repulsion	2139.91034108	Eh
Electronic Energy	-3234.77889440	Eh
One Electron Energy	-5741.61417968	Eh
Two Electron Energy	2506.83528528	Eh
Potential Energy	-2184.90978874	Eh
Kinetic Energy	1090.04123542	Eh
Virial Ratio	2.00442856
Dispersion correction	-0.025096889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90283	-14.16983	-1.26700
y	-20.87446	18.70360	-2.17086
z	11.92337	-10.88462	1.03875
μ [Debye]			6.91301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86855332	Eh
Final Single Point Energy	-1094.89365021
CPCM Dielectric	-0.04261598	Eh
Nuclear Repulsion	2139.91034108	Eh
Dispersion correction	-0.025096889	Eh

Report data

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