Tetramethrin_RS_CONF247_gas

Title:	Tetramethrin_RS_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407929
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_CONF247_gas
O	0.371023	-0.478401	0.018828
O	2.143307	-1.052751	1.241997
O	-1.819837	-2.800368	-1.296767
O	-2.424652	0.602190	1.663853
N	-1.777973	-1.190380	0.358444
C	3.791828	0.398784	-0.989043
C	3.461059	1.485681	-0.013670
C	2.357096	0.561734	-0.533154
C	4.057372	0.825204	-2.414357
C	4.622498	-0.790138	-0.572101
C	3.915598	1.479292	1.387703
C	1.667882	-0.404089	0.346286
C	4.343470	2.538628	2.080393
C	-0.439279	-1.340477	0.807869
C	4.790653	2.384023	3.504376
C	4.429932	3.943249	1.563103
C	-3.674771	-1.286716	-0.942416
C	-3.850502	-0.288182	-0.077228
C	-4.656941	-1.701887	-1.974991
C	-5.062991	0.563974	0.010526
C	-5.709558	-0.604016	-2.145149
C	-6.197108	-0.070302	-0.797572
C	-2.335974	-1.891985	-0.708899
C	-2.638671	-0.177096	0.778686
H	3.391173	2.471625	-0.459154
H	1.693480	1.018674	-1.257908
H	3.460284	1.692297	-2.701468
H	5.108117	1.090602	-2.544881
H	3.827746	0.018987	-3.113549
H	4.423569	-1.639433	-1.228004
H	5.680972	-0.541733	-0.665569
H	4.445545	-1.117122	0.447223
H	3.902096	0.525716	1.899617
H	-0.378501	-1.069993	1.861957
H	-0.132462	-2.379246	0.684272
H	5.830247	2.700345	3.628144
H	4.193591	3.009635	4.172688
H	4.709754	1.354539	3.850525
H	3.821360	4.614082	2.174506
H	5.456721	4.312694	1.626840
H	4.106503	4.058134	0.531102
H	-4.149681	-1.913125	-2.918871
H	-5.124944	-2.644448	-1.672919
H	-5.353081	0.705294	1.054113
H	-4.827529	1.564031	-0.367877
H	-5.280155	0.217658	-2.725676
H	-6.551538	-0.985084	-2.724874
H	-6.632508	-0.891905	-0.221451
H	-6.995188	0.658011	-0.948635

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	1.339625
O1	C14	1.422094
O2	C12	1.203781
O3	C23	1.198810
O4	C24	1.198587
N5	C23	1.393856
N5	C14	1.420075
N5	C24	1.394327
C6	C10	1.509102
C6	C9	1.511247
C6	C8	1.514214
C6	C7	1.497366
C7	C11	1.473259
C7	H25	1.084170
C7	C8	1.530450
C8	H26	1.083720
C8	C12	1.476904
C9	H29	1.091597
C9	H28	1.091576
C9	H27	1.091236
C10	H32	1.085013
C10	H30	1.091368
C10	H31	1.091242
C11	C13	1.336071
C11	H33	1.082380
C13	C15	1.500534
C13	C16	1.499341
C14	H34	1.089934
C14	H35	1.090162
C15	H36	1.093679
C15	H37	1.092938
C15	H38	1.089129
C16	H40	1.093091
C16	H41	1.087580
C16	H39	1.092790
C17	C23	1.487702
C17	C19	1.484330
C17	C18	1.332855
C18	C20	1.484588
C18	C24	1.487771
C19	C21	1.530450
C19	H42	1.092174
C19	H43	1.094850
C20	H44	1.092336
C20	H45	1.094872
C20	C22	1.530212
C21	H46	1.093868
C21	C22	1.529222
C21	H47	1.090974
C22	H49	1.090959
C22	H48	1.093856

Total SCF energy

	Value	Units
Total Energy	-1094.85425298	Eh
Nuclear Repulsion	2041.57627728	Eh
Electronic Energy	-3136.43053026	Eh
One Electron Energy	-5545.04425936	Eh
Two Electron Energy	2408.61372910	Eh
Potential Energy	-2184.93895426	Eh
Kinetic Energy	1090.08470128	Eh
Virial Ratio	2.00437540
Dispersion correction	-0.021632296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.39041	-18.52643	-1.13603
y	15.14640	-14.45965	0.68675
z	-2.99457	2.09586	-0.89871
μ [Debye]			4.07471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85425298	Eh
Final Single Point Energy	-1094.87588527
Nuclear Repulsion	2041.57627728	Eh
Dispersion correction	-0.021632296	Eh

Report data

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