Tetramethrin_RS_CONF69_water

Title:	Tetramethrin_RS_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464585
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_RS_CONF69_water
O	1.166071	-1.005899	-0.529200
O	2.681605	-2.138365	-1.697267
O	-1.495762	0.357088	-2.298757
O	-1.200757	-2.308939	1.364329
N	-1.106205	-1.229534	-0.670928
C	3.485044	-0.189656	1.307773
C	3.267362	0.923297	0.343309
C	3.447040	-0.499392	-0.182635
C	4.851679	-0.319488	1.937887
C	2.374402	-0.622818	2.232858
C	1.994935	1.688944	0.295471
C	2.416491	-1.289088	-0.871153
C	1.476309	2.268755	-0.788656
C	0.123674	-1.758133	-1.146926
C	0.246470	3.119613	-0.702201
C	2.059986	2.123993	-2.159551
C	-2.857701	0.222155	-0.299456
C	-2.780653	-0.572443	0.769619
C	-3.865572	1.291840	-0.496202
C	-3.703994	-0.537276	1.928798
C	-4.583706	1.568155	0.826454
C	-4.944414	0.280556	1.566084
C	-1.772673	-0.148337	-1.239539
C	-1.629941	-1.488847	0.592215
H	4.148636	1.525362	0.134805
H	4.420413	-0.695796	-0.616915
H	5.643705	0.006280	1.262953
H	4.914023	0.288937	2.842155
H	5.055842	-1.354090	2.219723
H	2.451446	-0.066620	3.169167
H	1.374938	-0.454639	1.841901
H	2.464959	-1.682801	2.475679
H	1.486308	1.830825	1.245077
H	0.197817	-2.811738	-0.880616
H	0.158796	-1.660738	-2.230931
H	0.480985	4.158882	-0.947961
H	-0.513056	2.800776	-1.419000
H	-0.196894	3.102727	0.293291
H	1.349108	1.621915	-2.821928
H	2.255743	3.102436	-2.605579
H	2.989845	1.558162	-2.175348
H	-3.387248	2.197517	-0.876627
H	-4.576885	0.979140	-1.266948
H	-3.977533	-1.552210	2.225954
H	-3.187262	-0.099593	2.788652
H	-3.940204	2.181392	1.462982
H	-5.484212	2.152600	0.635203
H	-5.603268	-0.325898	0.938679
H	-5.503520	0.514577	2.472559

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	1.326905
O1	C14	1.426195
O2	C12	1.214093
O3	C23	1.205851
O4	C24	1.205367
N5	C14	1.420772
N5	C23	1.391576
N5	C24	1.391788
C6	C8	1.522727
C6	C9	1.510494
C6	C10	1.508952
C6	C7	1.488704
C7	H25	1.087474
C7	C11	1.485791
C7	C8	1.527398
C8	H26	1.083803
C8	C12	1.469595
C9	H27	1.090397
C9	H29	1.091566
C9	H28	1.091681
C10	H31	1.086306
C10	H32	1.091204
C10	H30	1.091772
C11	C13	1.334348
C11	H33	1.086546
C13	C15	1.497978
C13	C16	1.496993
C14	H35	1.088938
C14	H34	1.089267
C15	H36	1.093378
C15	H38	1.089890
C15	H37	1.091942
C16	H40	1.092983
C16	H41	1.088601
C16	H39	1.093697
C17	C19	1.482815
C17	C18	1.334258
C17	C23	1.482669
C18	C20	1.482394
C18	C24	1.481690
C19	H42	1.092597
C19	H43	1.094439
C19	C21	1.530191
C20	H45	1.094499
C20	H44	1.092344
C20	C22	1.529396
C21	C22	1.528095
C21	H46	1.093308
C21	H47	1.090442
C22	H49	1.090441
C22	H48	1.093395

Solvation input


CPCM Dielectric	-0.03738772Eh
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	-1094.86549477	Eh
Nuclear Repulsion	2206.37273042	Eh
Electronic Energy	-3301.23822519	Eh
One Electron Energy	-5874.72641856	Eh
Two Electron Energy	2573.48819336	Eh
Potential Energy	-2184.91480829	Eh
Kinetic Energy	1090.04931352	Eh
Virial Ratio	2.00441832
Dispersion correction	-0.027510932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.75984	-4.51867	-1.75884
y	16.76716	-15.05826	1.70890
z	9.68009	-8.24702	1.43307
μ [Debye]			7.21957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86549477	Eh
Final Single Point Energy	-1094.89300571
CPCM Dielectric	-0.03738772	Eh
Nuclear Repulsion	2206.37273042	Eh
Dispersion correction	-0.027510932	Eh

Report data

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