Tetramethrin_RS_CONF208_gas

Title:	Tetramethrin_RS_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407935
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_RS_CONF208_gas
O	0.285210	-0.218316	0.218713
O	2.003434	-0.846761	1.490698
O	-1.768263	-2.628038	-1.079507
O	-2.665786	0.925895	1.618639
N	-1.881914	-0.920756	0.472506
C	3.756204	0.325144	-0.819765
C	3.538152	1.483138	0.104266
C	2.346697	0.645636	-0.366943
C	4.048726	0.652635	-2.265794
C	4.471347	-0.918766	-0.352979
C	4.000789	1.496688	1.502918
C	1.581466	-0.214956	0.556931
C	4.444339	2.561400	2.177622
C	-0.576535	-1.013551	1.023546
C	4.902822	2.420313	3.599647
C	4.534941	3.959107	1.643022
C	-3.688961	-1.164418	-0.932223
C	-3.952053	-0.124224	-0.141841
C	-4.589921	-1.679235	-1.993602
C	-5.199369	0.679372	-0.174908
C	-5.678252	-0.643299	-2.283898
C	-6.259763	-0.055670	-0.997562
C	-2.348955	-1.705487	-0.580771
C	-2.798945	0.084562	0.775123
H	3.559512	2.449680	-0.386359
H	1.723232	1.126445	-1.111536
H	3.736200	-0.162187	-2.921307
H	3.534976	1.557255	-2.593959
H	5.118864	0.808062	-2.414101
H	4.270413	-1.185778	0.679387
H	4.186353	-1.771241	-0.971910
H	5.548348	-0.778803	-0.460173
H	3.979674	0.551783	2.029701
H	-0.592016	-0.646270	2.049694
H	-0.256456	-2.055492	1.019392
H	4.813521	1.396212	3.959281
H	5.946661	2.725987	3.709542
H	4.319509	3.061152	4.265937
H	3.932110	4.639355	2.249698
H	5.563066	4.325488	1.697033
H	4.205087	4.063287	0.611976
H	-4.018738	-1.915623	-2.894084
H	-5.032122	-2.625989	-1.666822
H	-5.552173	0.874159	0.840321
H	-4.984051	1.662405	-0.606091
H	-5.253282	0.162627	-2.889294
H	-6.470265	-1.095596	-2.882438
H	-6.686329	-0.862052	-0.393980
H	-7.080987	0.622951	-1.232181

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	1.339658
O1	C14	1.422237
O2	C12	1.203809
O3	C23	1.198767
O4	C24	1.198788
N5	C23	1.394031
N5	C14	1.419954
N5	C24	1.393982
C6	C7	1.497441
C6	C8	1.514752
C6	C9	1.511231
C6	C10	1.508851
C7	C11	1.473243
C7	H25	1.084146
C7	C8	1.530690
C8	H26	1.083653
C8	C12	1.476394
C9	H27	1.091469
C9	H29	1.091489
C9	H28	1.090857
C10	H30	1.085103
C10	H31	1.091334
C10	H32	1.091335
C11	C13	1.336254
C11	H33	1.082031
C13	C15	1.500756
C13	C16	1.499197
C14	H34	1.090007
C14	H35	1.090004
C15	H37	1.093212
C15	H38	1.093102
C15	H36	1.089079
C16	H40	1.092791
C16	H41	1.087526
C16	H39	1.092794
C17	C23	1.487242
C17	C19	1.484349
C17	C18	1.332638
C18	C24	1.487976
C18	C20	1.484135
C19	C21	1.530327
C19	H42	1.092244
C19	H43	1.094838
C20	H45	1.094822
C20	C22	1.530190
C20	H44	1.092292
C21	H46	1.093902
C21	C22	1.529092
C21	H47	1.090920
C22	H49	1.090863
C22	H48	1.093856

Total SCF energy

	Value	Units
Total Energy	-1094.85433503	Eh
Nuclear Repulsion	2039.96218269	Eh
Electronic Energy	-3134.81651772	Eh
One Electron Energy	-5541.82124081	Eh
Two Electron Energy	2407.00472308	Eh
Potential Energy	-2184.94256522	Eh
Kinetic Energy	1090.08823019	Eh
Virial Ratio	2.00437222
Dispersion correction	-0.021606294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14812	-19.22816	-1.08004
y	12.89524	-12.33335	0.56189
z	-3.66042	2.65664	-1.00378
μ [Debye]			4.01071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85433503	Eh
Final Single Point Energy	-1094.87594133
Nuclear Repulsion	2039.96218269	Eh
Dispersion correction	-0.021606294	Eh

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