Tetramethrin_RS_CONF254_gas

Title:	Tetramethrin_RS_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403785
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_CONF254_gas
O	0.296868	-0.351176	0.009371
O	2.139951	-1.083070	1.022558
O	-1.687582	-2.548729	-1.685054
O	-2.597538	0.191703	1.830991
N	-1.791089	-1.267789	0.233068
C	3.619013	0.650842	-1.126081
C	3.433505	1.585032	0.029353
C	2.245376	0.783583	-0.497771
C	3.758132	1.272483	-2.496294
C	4.437766	-0.605695	-0.967882
C	4.028554	1.357508	1.359979
C	1.609744	-0.307197	0.269245
C	4.733659	2.249555	2.061334
C	-0.442584	-1.376165	0.662188
C	5.280792	1.895538	3.412631
C	5.058025	3.643312	1.615026
C	-3.687840	-1.332279	-1.068953
C	-3.955254	-0.532803	-0.036582
C	-4.637075	-1.660641	-2.161987
C	-5.253423	0.145176	0.205534
C	-5.817519	-0.687844	-2.120797
C	-6.326452	-0.469808	-0.695367
C	-2.288519	-1.822069	-0.944785
C	-2.745560	-0.442068	0.824473
H	3.360516	2.629108	-0.254764
H	1.532586	1.361263	-1.074528
H	3.170679	2.186569	-2.593284
H	4.800532	1.526400	-2.697436
H	3.427617	0.581807	-3.274242
H	4.129163	-1.356219	-1.697641
H	5.488195	-0.375833	-1.154501
H	4.367656	-1.055826	0.017099
H	3.877450	0.381397	1.802750
H	-0.398063	-1.254678	1.744505
H	-0.055860	-2.359535	0.394576
H	4.898035	2.572482	4.180831
H	5.023476	0.878781	3.706106
H	6.369942	1.986954	3.433915
H	4.667925	4.377524	2.323808
H	6.140169	3.790315	1.583544
H	4.669247	3.894156	0.631210
H	-4.129192	-1.625279	-3.128305
H	-4.980598	-2.693717	-2.045991
H	-5.530951	0.069191	1.259253
H	-5.144666	1.216164	0.005759
H	-5.506692	0.271796	-2.543889
H	-6.624026	-1.058567	-2.755003
H	-6.641648	-1.429150	-0.274587
H	-7.210980	0.168690	-0.705637

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	1.339071
O1	C14	1.422520
O2	C12	1.204400
O3	C23	1.198815
O4	C24	1.198605
N5	C23	1.393557
N5	C14	1.419280
N5	C24	1.393768
C6	C8	1.516335
C6	C9	1.511051
C6	C10	1.508068
C6	C7	1.497382
C7	H25	1.084502
C7	C8	1.527033
C7	C11	1.475268
C8	C12	1.477208
C8	H26	1.083712
C9	H28	1.091572
C9	H29	1.091548
C9	H27	1.090899
C10	H30	1.091362
C10	H31	1.091359
C10	H32	1.085229
C11	H33	1.082438
C11	C13	1.335971
C13	C16	1.498987
C13	C15	1.500229
C14	H34	1.090024
C14	H35	1.090040
C15	H36	1.093109
C15	H38	1.093187
C15	H37	1.089098
C16	H39	1.092528
C16	H41	1.087182
C16	H40	1.092537
C17	C23	1.487754
C17	C19	1.484450
C17	C18	1.332840
C18	C24	1.487618
C18	C20	1.484425
C19	C21	1.530189
C19	H42	1.092230
C19	H43	1.094856
C20	H45	1.094876
C20	H44	1.092300
C20	C22	1.530104
C21	H46	1.093860
C21	C22	1.529184
C21	H47	1.090920
C22	H49	1.090951
C22	H48	1.093957

Total SCF energy

	Value	Units
Total Energy	-1094.85435239	Eh
Nuclear Repulsion	2036.77570395	Eh
Electronic Energy	-3131.63005634	Eh
One Electron Energy	-5535.42891566	Eh
Two Electron Energy	2403.79885932	Eh
Potential Energy	-2184.94578744	Eh
Kinetic Energy	1090.09143504	Eh
Virial Ratio	2.00436928
Dispersion correction	-0.021676144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.31499	-19.48017	-1.16517
y	14.52251	-13.87262	0.64990
z	-2.82195	2.00180	-0.82015
μ [Debye]			3.98069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85435239	Eh
Final Single Point Energy	-1094.87602854
Nuclear Repulsion	2036.77570395	Eh
Dispersion correction	-0.021676144	Eh

Report data

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