Tetramethrin_RR_CONF71_gas

Title:	Tetramethrin_RR_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414977
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_CONF71_gas
O	-0.286650	1.098534	0.061048
O	-1.572360	0.893270	1.889747
O	2.789425	2.694205	-1.079383
O	1.779428	-0.805448	1.644100
N	1.989756	1.155488	0.447726
C	-2.629415	-1.565835	0.212435
C	-3.643412	-0.461125	0.258858
C	-2.222751	-0.151843	-0.159886
C	-2.164924	-2.170909	1.515468
C	-2.655809	-2.563969	-0.919801
C	-4.734980	-0.327985	-0.722662
C	-1.364646	0.654185	0.731791
C	-5.998633	0.024418	-0.474680
C	0.740180	1.748867	0.788875
C	-6.995335	0.135255	-1.590097
C	-6.550707	0.343464	0.881579
C	3.968361	0.634174	-0.604563
C	3.675295	-0.390310	0.195781
C	5.184014	0.734936	-1.450706
C	4.502662	-1.611221	0.358871
C	6.198484	-0.324680	-1.014792
C	5.536455	-1.680643	-0.766766
C	2.886246	1.650716	-0.496547
C	2.384985	-0.107446	0.879485
H	-3.871216	-0.124335	1.263748
H	-2.045394	0.009838	-1.217576
H	-2.224162	-1.477203	2.350342
H	-2.783901	-3.036666	1.757978
H	-1.130131	-2.510853	1.440819
H	-1.677936	-3.035703	-1.029911
H	-3.384847	-3.351066	-0.719638
H	-2.910586	-2.116127	-1.879312
H	-4.471780	-0.528065	-1.757185
H	0.567431	1.666562	1.860643
H	0.772169	2.799140	0.501750
H	-7.405636	1.146591	-1.650157
H	-6.557772	-0.105117	-2.558343
H	-7.843629	-0.534866	-1.429399
H	-6.934018	1.365983	0.909789
H	-7.394468	-0.309745	1.114727
H	-5.826819	0.241661	1.685940
H	4.906621	0.598953	-2.501000
H	5.609735	1.738717	-1.386194
H	4.994493	-1.586816	1.336783
H	3.868513	-2.500478	0.370275
H	6.980152	-0.420479	-1.769742
H	6.692730	0.008169	-0.097486
H	6.292491	-2.430243	-0.528831
H	5.045211	-2.015432	-1.684903

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	1.345146
O1	C14	1.416702
O2	C12	1.200487
O3	C23	1.199142
O4	C24	1.199392
N5	C23	1.393053
N5	C14	1.424753
N5	C24	1.391986
C6	C9	1.509888
C6	C7	1.500243
C6	C10	1.509611
C6	C8	1.517686
C7	C11	1.473984
C7	C8	1.513037
C7	H25	1.084032
C8	C12	1.476859
C8	H26	1.084576
C9	H27	1.087084
C9	H28	1.091549
C9	H29	1.091756
C10	H31	1.091368
C10	H32	1.089098
C10	H30	1.091280
C11	H33	1.086068
C11	C13	1.335104
C13	C15	1.499952
C13	C16	1.498671
C14	H35	1.089283
C14	H34	1.088716
C15	H37	1.089376
C15	H36	1.093048
C15	H38	1.092927
C16	H40	1.092233
C16	H41	1.086910
C16	H39	1.092368
C17	C23	1.488623
C17	C19	1.484562
C17	C18	1.332669
C18	C20	1.483832
C18	C24	1.487401
C19	H42	1.094786
C19	H43	1.092235
C19	C21	1.530345
C20	H44	1.094900
C20	H45	1.092270
C20	C22	1.529904
C21	H47	1.093855
C21	H46	1.090932
C21	C22	1.529194
C22	H49	1.093792
C22	H48	1.090919

Total SCF energy

	Value	Units
Total Energy	-1094.85562645	Eh
Nuclear Repulsion	2055.29390250	Eh
Electronic Energy	-3150.14952896	Eh
One Electron Energy	-5572.49080145	Eh
Two Electron Energy	2422.34127249	Eh
Potential Energy	-2184.95912617	Eh
Kinetic Energy	1090.10349972	Eh
Virial Ratio	2.00435934
Dispersion correction	-0.022184311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.66087	20.66410	1.00323
y	-15.16859	14.33925	-0.82934
z	-6.10290	5.33532	-0.76757
μ [Debye]			3.84092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85562645	Eh
Final Single Point Energy	-1094.87781076
Nuclear Repulsion	2055.2939025	Eh
Dispersion correction	-0.022184311	Eh

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