Tetramethrin_1R_CONF15_water

Title:	Tetramethrin_1R_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408261
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_CONF15_water
O	0.594265	1.885830	-1.204126
O	0.265339	-0.292794	-1.590859
O	-2.693574	0.142916	-2.313512
O	-1.157581	2.655691	1.150220
N	-1.728700	1.638783	-0.838474
C	2.339678	-0.127325	0.895972
C	2.846441	-0.925887	-0.275134
C	2.271039	0.446707	-0.509011
C	1.075144	-0.581750	1.583516
C	3.324570	0.523344	1.834797
C	4.283758	-1.162544	-0.518152
C	0.960956	0.598152	-1.165793
C	4.826746	-2.360591	-0.753081
C	-0.710588	2.205466	-1.668525
C	6.292221	-2.508728	-1.023159
C	4.019065	-3.631648	-0.781019
C	-3.237324	0.133517	0.042056
C	-2.796887	0.877020	1.057788
C	-4.236814	-0.955949	0.152725
C	-3.242712	0.750333	2.466202
C	-4.413667	-1.334536	1.624456
C	-4.510649	-0.103812	2.524712
C	-2.557189	0.578111	-1.198301
C	-1.801858	1.842368	0.534677
H	2.192474	-1.742170	-0.565054
H	2.969187	1.254493	-0.703545
H	1.322756	-1.268860	2.394599
H	0.386731	-1.101973	0.918990
H	0.544645	0.265509	2.023915
H	4.205356	0.907371	1.322240
H	3.662548	-0.191216	2.587833
H	2.857694	1.359053	2.359223
H	4.932123	-0.291264	-0.517465
H	-0.867986	1.873273	-2.694031
H	-0.756557	3.290677	-1.642473
H	6.465831	-2.973969	-1.997084
H	6.763268	-3.161638	-0.283888
H	6.812532	-1.551145	-1.009856
H	4.665938	-4.508070	-0.812484
H	3.373266	-3.681123	-1.660864
H	3.375855	-3.733237	0.093921
H	-5.185215	-0.621059	-0.278992
H	-3.924663	-1.820083	-0.438044
H	-2.440226	0.296045	3.056088
H	-3.415592	1.736928	2.901564
H	-5.305759	-1.951261	1.737584
H	-3.565519	-1.947740	1.940746
H	-4.698005	-0.408030	3.554909
H	-5.366012	0.503092	2.215982

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	1.339420
O1	C14	1.421434
O2	C12	1.207621
O3	C23	1.204861
O4	C24	1.206433
N5	C24	1.390087
N5	C23	1.393160
N5	C14	1.430617
C6	C7	1.505324
C6	C10	1.508236
C6	C9	1.509392
C6	C8	1.519277
C7	C8	1.506586
C7	H25	1.085378
C7	C11	1.476802
C8	H26	1.085252
C8	C12	1.473301
C9	H29	1.092350
C9	H27	1.091461
C9	H28	1.089100
C10	H30	1.089025
C10	H31	1.091736
C10	H32	1.091515
C11	C13	1.336168
C11	H33	1.086051
C13	C15	1.497499
C13	C16	1.506225
C14	H34	1.089398
C14	H35	1.086497
C15	H38	1.089893
C15	H36	1.093215
C15	H37	1.093023
C16	H40	1.092534
C16	H39	1.089748
C16	H41	1.090669
C17	C19	1.482621
C17	C23	1.482813
C17	C18	1.333601
C18	C24	1.481764
C18	C20	1.482714
C19	H42	1.094530
C19	H43	1.092325
C19	C21	1.529901
C20	H44	1.094681
C20	H45	1.092153
C20	C22	1.529919
C21	C22	1.527923
C21	H47	1.093350
C21	H46	1.090402
C22	H48	1.090393
C22	H49	1.093294

Solvation input


CPCM Dielectric	-0.03981462Eh
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	-1094.86752736	Eh
Nuclear Repulsion	2146.39916885	Eh
Electronic Energy	-3241.26669621	Eh
One Electron Energy	-5755.38993784	Eh
Two Electron Energy	2514.12324163	Eh
Potential Energy	-2184.91287602	Eh
Kinetic Energy	1090.04534866	Eh
Virial Ratio	2.00442383
Dispersion correction	-0.025136866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.49805	-17.83851	-0.34046
y	-18.52092	18.22215	-0.29878
z	13.72163	-12.15527	1.56636
μ [Debye]			4.14451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86752736	Eh
Final Single Point Energy	-1094.89266422
CPCM Dielectric	-0.03981462	Eh
Nuclear Repulsion	2146.39916885	Eh
Dispersion correction	-0.025136866	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License