Tetramethrin_RR_CONF215_water

Title:	Tetramethrin_RR_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408012
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_RR_CONF215_water
O	-0.621888	0.475745	1.325949
O	-1.588396	2.490253	1.137501
O	2.377486	-1.256157	1.862942
O	1.351183	2.567351	-0.358552
N	1.671967	0.798273	1.084726
C	-2.298102	0.002021	-1.284261
C	-2.713892	-0.848919	-0.132748
C	-2.602369	0.651560	0.061183
C	-0.876361	-0.093585	-1.784575
C	-3.288729	0.310065	-2.380764
C	-4.043583	-1.506040	-0.054145
C	-1.571955	1.308044	0.881584
C	-4.598492	-1.953050	1.075488
C	0.548573	1.000605	1.939880
C	-5.926658	-2.645500	1.073641
C	-3.954478	-1.808849	2.419970
C	3.314706	-0.263458	-0.135195
C	3.013069	0.859079	-0.790152
C	4.349684	-1.241494	-0.547473
C	3.672419	1.322562	-2.035257
C	4.770664	-0.960787	-1.991062
C	4.964616	0.532619	-2.248448
C	2.438356	-0.363143	1.055635
C	1.926487	1.551133	-0.057203
H	-1.903053	-1.415865	0.314497
H	-3.536901	1.201120	0.080154
H	-0.520569	0.871132	-2.151092
H	-0.177754	-0.451939	-1.030830
H	-0.832916	-0.795242	-2.619800
H	-3.007584	1.227995	-2.899865
H	-3.305996	-0.493853	-3.119493
H	-4.303697	0.442789	-2.006902
H	-4.581250	-1.651758	-0.986522
H	0.706168	0.452006	2.864703
H	0.445722	2.057464	2.172343
H	-6.348456	-2.723559	0.071812
H	-5.843014	-3.654922	1.484778
H	-6.645131	-2.115632	1.704072
H	-3.033982	-1.227893	2.398010
H	-4.637978	-1.326195	3.122673
H	-3.721885	-2.788956	2.844399
H	5.206758	-1.161186	0.128643
H	3.974690	-2.261809	-0.439700
H	2.987885	1.182444	-2.877789
H	3.873080	2.394909	-1.984121
H	5.691230	-1.501472	-2.213238
H	4.006609	-1.348680	-2.670325
H	5.326527	0.693279	-3.264465
H	5.735490	0.918442	-1.575627

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	1.422100
O1	C12	1.338958
O2	C12	1.209703
O3	C23	1.205373
O4	C24	1.206020
N5	C24	1.391251
N5	C14	1.426268
N5	C23	1.391792
C6	C7	1.490960
C6	C9	1.510232
C6	C8	1.524696
C6	C10	1.509487
C7	C8	1.517064
C7	H25	1.085779
C7	C11	1.485283
C8	H26	1.084309
C8	C12	1.471660
C9	H29	1.091701
C9	H28	1.088394
C9	H27	1.091605
C10	H30	1.091377
C10	H32	1.089747
C10	H31	1.091926
C11	H33	1.086115
C11	C13	1.335594
C13	C15	1.497837
C13	C16	1.497725
C14	H35	1.087000
C14	H34	1.086782
C15	H37	1.093144
C15	H36	1.089802
C15	H38	1.092889
C16	H39	1.088717
C16	H41	1.093092
C16	H40	1.092666
C17	C23	1.481892
C17	C19	1.482467
C17	C18	1.334182
C18	C24	1.482165
C18	C20	1.483188
C19	H43	1.092373
C19	C21	1.529696
C19	H42	1.094604
C20	H45	1.092157
C20	H44	1.094568
C20	C22	1.529455
C21	C22	1.527785
C21	H46	1.090479
C21	H47	1.093453
C22	H48	1.090450
C22	H49	1.093524

Solvation input


CPCM Dielectric	-0.04095070Eh
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	-1094.86695089	Eh
Nuclear Repulsion	2140.72436354	Eh
Electronic Energy	-3235.59131443	Eh
One Electron Energy	-5743.30105038	Eh
Two Electron Energy	2507.70973595	Eh
Potential Energy	-2184.90631594	Eh
Kinetic Energy	1090.03936504	Eh
Virial Ratio	2.00442882
Dispersion correction	-0.025413725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42233	14.70779	1.28546
y	-13.72728	12.05474	-1.67254
z	-12.27931	10.95147	-1.32784
μ [Debye]			6.33564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86695089	Eh
Final Single Point Energy	-1094.89236462
CPCM Dielectric	-0.0409507	Eh
Nuclear Repulsion	2140.72436354	Eh
Dispersion correction	-0.025413725	Eh

Report data

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