Tetramethrin_RR_CONF10_water

Title:	Tetramethrin_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414879
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_CONF10_water
O	-0.530705	1.732537	1.458559
O	-0.395403	-0.500891	1.468349
O	1.458655	2.661498	-0.611952
O	2.513558	-0.436328	2.543071
N	1.789060	1.329311	1.239660
C	-2.248027	0.240433	-1.079211
C	-2.915267	-0.670613	-0.084530
C	-2.243970	0.588254	0.400270
C	-0.977301	-0.227169	-1.745617
C	-3.091797	1.118885	-1.967915
C	-4.383154	-0.798863	0.016587
C	-0.985950	0.507612	1.162836
C	-5.045800	-1.958316	-0.023452
C	0.747808	1.855145	2.067707
C	-6.537327	-2.005098	0.103133
C	-4.353467	-3.286303	-0.185644
C	2.927258	0.738811	-0.676146
C	3.230546	-0.172849	0.248575
C	3.458166	0.763347	-2.059920
C	4.143959	-1.322687	0.042947
C	4.653737	-0.184702	-2.162102
C	4.388379	-1.513279	-1.454923
C	1.983128	1.713063	-0.082143
C	2.498122	0.157553	1.494839
H	-2.359984	-1.581356	0.116841
H	-2.882404	1.422441	0.672835
H	-0.397263	-0.914721	-1.131976
H	-1.218547	-0.748410	-2.673856
H	-0.337211	0.619463	-2.003821
H	-3.412862	0.566679	-2.853413
H	-3.984064	1.493869	-1.468500
H	-2.516934	1.981948	-2.308330
H	-4.949678	0.119602	0.138386
H	0.783506	1.356475	3.035687
H	0.881094	2.922778	2.220090
H	-6.971350	-1.014065	0.235158
H	-6.990832	-2.459114	-0.781805
H	-6.839902	-2.622535	0.952996
H	-5.073698	-4.090917	-0.331506
H	-3.675857	-3.297232	-1.040550
H	-3.760184	-3.543968	0.694713
H	2.664489	0.464107	-2.752297
H	3.737974	1.780503	-2.342934
H	5.085775	-1.132292	0.567387
H	3.725864	-2.226965	0.490509
H	4.893109	-0.359235	-3.211412
H	5.529642	0.293339	-1.714878
H	5.228713	-2.191926	-1.603981
H	3.513336	-1.992568	-1.902706

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	1.339829
O1	C14	1.421510
O2	C12	1.207958
O3	C23	1.206358
O4	C24	1.204875
N5	C23	1.389997
N5	C14	1.430514
N5	C24	1.393163
C6	C7	1.504860
C6	C8	1.519822
C6	C10	1.507787
C6	C9	1.509137
C7	C8	1.506790
C7	C11	1.476944
C7	H25	1.085515
C8	C12	1.473304
C8	H26	1.085245
C9	H27	1.088911
C9	H28	1.091567
C9	H29	1.092323
C10	H32	1.091434
C10	H31	1.089114
C10	H30	1.091843
C11	C13	1.336052
C11	H33	1.085985
C13	C16	1.506380
C13	C15	1.497620
C14	H35	1.086658
C14	H34	1.089464
C15	H36	1.089933
C15	H38	1.093182
C15	H37	1.093121
C16	H40	1.090935
C16	H39	1.089684
C16	H41	1.092431
C17	C19	1.482328
C17	C23	1.481009
C17	C18	1.333498
C18	C24	1.482830
C18	C20	1.482813
C19	H43	1.092243
C19	H42	1.094922
C19	C21	1.529257
C20	C22	1.529602
C20	H44	1.094671
C20	H45	1.092169
C21	H47	1.093500
C21	H46	1.090327
C21	C22	1.528278
C22	H49	1.093585
C22	H48	1.090386

Solvation input


CPCM Dielectric	-0.03946478Eh
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	-1094.86744266	Eh
Nuclear Repulsion	2148.29377743	Eh
Electronic Energy	-3243.16122008	Eh
One Electron Energy	-5759.18925591	Eh
Two Electron Energy	2516.02803583	Eh
Potential Energy	-2184.91511555	Eh
Kinetic Energy	1090.04767290	Eh
Virial Ratio	2.00442161
Dispersion correction	-0.025196408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88222	18.28608	0.40386
y	-14.52209	14.40332	-0.11878
z	-18.03203	16.46255	-1.56948
μ [Debye]			4.13030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86744266	Eh
Final Single Point Energy	-1094.89263906
CPCM Dielectric	-0.03946478	Eh
Nuclear Repulsion	2148.29377743	Eh
Dispersion correction	-0.025196408	Eh

Report data

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