Tetramethrin_RS_CONF45_water

Title:	Tetramethrin_RS_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464576
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_CONF45_water
O	1.182916	-1.148426	-0.512451
O	2.718997	-2.150888	-1.775780
O	-1.455493	-0.227759	-2.539780
O	-1.087194	-1.982465	1.625087
N	-1.076333	-1.449218	-0.618817
C	3.682658	-0.222747	1.087542
C	3.059428	0.923183	0.368238
C	3.394718	-0.350582	-0.403363
C	5.146633	-0.120744	1.442477
C	2.892488	-1.019681	2.096692
C	1.682274	1.397976	0.655620
C	2.421605	-1.300350	-0.963527
C	0.957944	2.159129	-0.167492
C	0.168892	-2.036767	-0.974775
C	-0.403732	2.653421	0.211428
C	1.423131	2.532686	-1.542629
C	-2.784264	0.098362	-0.543446
C	-2.668281	-0.408256	0.685300
C	-3.769020	1.128096	-0.952138
C	-3.507506	-0.030530	1.847096
C	-4.351316	1.792404	0.296103
C	-4.721882	0.767190	1.366760
C	-1.730903	-0.497034	-1.397724
C	-1.544726	-1.372850	0.690836
H	3.750711	1.720742	0.106086
H	4.276573	-0.291320	-1.030951
H	5.271330	0.361649	2.413892
H	5.604413	-1.109842	1.502613
H	5.703167	0.461881	0.707711
H	1.826837	-1.078151	1.890200
H	3.274175	-2.040276	2.158556
H	3.005579	-0.570050	3.084917
H	1.257760	1.128342	1.618220
H	0.271971	-3.011270	-0.499215
H	0.207437	-2.163053	-2.055229
H	-1.136643	2.409711	-0.561720
H	-0.749368	2.234349	1.156488
H	-0.410115	3.743175	0.301111
H	2.508743	2.573801	-1.629708
H	1.065861	1.801104	-2.274230
H	1.024623	3.501376	-1.848131
H	-3.298252	1.865832	-1.606067
H	-4.559238	0.657283	-1.545621
H	-3.818028	-0.919759	2.400152
H	-2.902955	0.561661	2.541790
H	-3.617086	2.494357	0.702516
H	-5.228515	2.379305	0.022016
H	-5.467360	0.077111	0.962267
H	-5.187094	1.266963	2.216982

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	1.326989
O1	C14	1.425180
O2	C12	1.213100
O3	C23	1.205260
O4	C24	1.205733
N5	C24	1.392988
N5	C14	1.422148
N5	C23	1.393489
C6	C9	1.509837
C6	C10	1.509257
C6	C8	1.523827
C6	C7	1.489621
C7	H25	1.087518
C7	C11	1.484779
C7	C8	1.526520
C8	H26	1.083996
C8	C12	1.470643
C9	H29	1.090442
C9	H27	1.091741
C9	H28	1.091556
C10	H32	1.091580
C10	H30	1.087046
C10	H31	1.091387
C11	H33	1.086054
C11	C13	1.334736
C13	C16	1.498982
C13	C15	1.497353
C14	H35	1.088492
C14	H34	1.089238
C15	H36	1.092845
C15	H38	1.093457
C15	H37	1.090057
C16	H40	1.094575
C16	H39	1.089875
C16	H41	1.091101
C17	C18	1.334140
C17	C23	1.481167
C17	C19	1.482270
C18	C24	1.480827
C18	C20	1.482142
C19	H43	1.094683
C19	C21	1.529209
C19	H42	1.092474
C20	H45	1.094884
C20	H44	1.092256
C20	C22	1.530290
C21	H46	1.094076
C21	C22	1.527969
C21	H47	1.090438
C22	H49	1.090446
C22	H48	1.093417

Solvation input


CPCM Dielectric	-0.03823155Eh
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	-1094.86417010	Eh
Nuclear Repulsion	2231.45495573	Eh
Electronic Energy	-3326.31912583	Eh
One Electron Energy	-5924.68070600	Eh
Two Electron Energy	2598.36158017	Eh
Potential Energy	-2184.91852387	Eh
Kinetic Energy	1090.05435377	Eh
Virial Ratio	2.00441246
Dispersion correction	-0.029169100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.41431	-4.17236	-1.75805
y	18.06028	-16.25019	1.81009
z	10.26243	-8.90820	1.35423
μ [Debye]			7.27908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8641701	Eh
Final Single Point Energy	-1094.8933392
CPCM Dielectric	-0.03823155	Eh
Nuclear Repulsion	2231.45495573	Eh
Dispersion correction	-0.029169100	Eh

Report data

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