Tetramethrin_1R_CONF62_water

Title:	Tetramethrin_1R_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404079
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_CONF62_water
O	0.424603	1.790812	-1.043739
O	0.623461	1.246492	1.116875
O	-1.923401	0.356943	-2.514892
O	-2.290656	2.000409	1.709951
N	-1.857882	1.472190	-0.500073
C	3.648837	0.942242	0.322730
C	3.021946	-0.416032	0.385006
C	2.356472	0.671956	-0.433368
C	3.653626	1.786915	1.572466
C	4.871514	1.154776	-0.535596
C	3.595162	-1.584245	-0.318656
C	1.072714	1.244520	-0.004971
C	4.033179	-2.709887	0.254646
C	-0.830344	2.414534	-0.812033
C	4.593929	-3.826185	-0.573956
C	4.028805	-2.968437	1.730642
C	-3.230857	-0.376084	-0.610772
C	-3.340027	0.114422	0.624635
C	-3.943041	-1.573695	-1.118453
C	-4.215873	-0.432810	1.688358
C	-4.543120	-2.344583	0.059226
C	-5.212525	-1.414376	1.070277
C	-2.282398	0.475124	-1.369207
C	-2.456147	1.298411	0.744722
H	2.528210	-0.628514	1.328139
H	2.474862	0.593799	-1.508537
H	3.598407	2.850416	1.331130
H	4.588668	1.621844	2.111778
H	2.841744	1.550544	2.256535
H	4.990315	2.213790	-0.771419
H	4.828187	0.610344	-1.478122
H	5.769189	0.831879	-0.004653
H	3.666739	-1.503485	-1.399992
H	-1.061051	2.928103	-1.741906
H	-0.773244	3.151539	-0.011942
H	5.628298	-4.041204	-0.292152
H	4.574998	-3.598215	-1.639784
H	4.033312	-4.751409	-0.415783
H	5.048474	-3.135650	2.088376
H	3.469846	-3.878361	1.963708
H	3.605126	-2.155975	2.318099
H	-4.725567	-1.260743	-1.817078
H	-3.261472	-2.205804	-1.692385
H	-3.598767	-0.929421	2.443950
H	-4.734088	0.377292	2.206826
H	-5.263391	-3.074238	-0.312427
H	-3.751421	-2.910234	0.558452
H	-5.687141	-1.997974	1.859765
H	-6.008055	-0.851887	0.573268

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	1.340717
O1	C14	1.420426
O2	C12	1.208458
O3	C23	1.206416
O4	C24	1.204930
N5	C24	1.391989
N5	C23	1.389154
N5	C14	1.428694
C6	C7	1.497257
C6	C9	1.508422
C6	C8	1.521495
C6	C10	1.508918
C7	C8	1.515358
C7	H25	1.085552
C7	C11	1.479337
C8	C12	1.469486
C8	H26	1.084487
C9	H28	1.091975
C9	H27	1.091937
C9	H29	1.087646
C10	H32	1.091780
C10	H31	1.089329
C10	H30	1.091438
C11	C13	1.337013
C11	H33	1.086707
C13	C16	1.498476
C13	C15	1.499047
C14	H34	1.087034
C14	H35	1.089304
C15	H37	1.090100
C15	H36	1.093419
C15	H38	1.093320
C16	H41	1.088441
C16	H39	1.093462
C16	H40	1.093031
C17	C18	1.333696
C17	C19	1.482976
C17	C23	1.483022
C18	C24	1.482395
C18	C20	1.482591
C19	H43	1.092472
C19	C21	1.530128
C19	H42	1.094698
C20	C22	1.529317
C20	H44	1.094697
C20	H45	1.092530
C21	H47	1.093606
C21	H46	1.090556
C21	C22	1.528271
C22	H49	1.093746
C22	H48	1.090476

Solvation input


CPCM Dielectric	-0.04072984Eh
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	-1094.86982323	Eh
Nuclear Repulsion	2095.12469402	Eh
Electronic Energy	-3189.99451725	Eh
One Electron Energy	-5653.03680673	Eh
Two Electron Energy	2463.04228947	Eh
Potential Energy	-2184.90609285	Eh
Kinetic Energy	1090.03626961	Eh
Virial Ratio	2.00443431
Dispersion correction	-0.022715065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.01833	-21.27846	-0.26012
y	-18.57130	17.36178	-1.20952
z	5.92683	-6.25622	-0.32939
μ [Debye]			3.25419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86982323	Eh
Final Single Point Energy	-1094.8925383
CPCM Dielectric	-0.04072984	Eh
Nuclear Repulsion	2095.12469402	Eh
Dispersion correction	-0.022715065	Eh

Report data

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