Tetramethrin_RS_CONF321_gas

Title:	Tetramethrin_RS_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414727
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_CONF321_gas
O	1.206250	-2.163601	-0.448247
O	1.394959	-0.861977	1.358350
O	-1.424009	-1.654268	2.396627
O	-1.351689	-1.520606	-2.155131
N	-1.063001	-1.832686	0.114241
C	4.010486	0.216433	0.136042
C	2.926914	0.970311	-0.557256
C	2.880645	-0.563854	-0.497441
C	5.330422	0.112113	-0.594616
C	4.184494	0.290791	1.633632
C	1.927009	1.796146	0.158014
C	1.784530	-1.183350	0.269724
C	0.823911	2.299026	-0.398103
C	0.031258	-2.749065	0.079987
C	-0.122040	3.152874	0.389418
C	0.426526	2.055595	-1.822189
C	-2.603925	-0.269657	0.808292
C	-2.610203	-0.253560	-0.523607
C	-3.467921	0.569509	1.674700
C	-3.476931	0.610714	-1.363447
C	-4.600656	1.169559	0.839945
C	-4.097209	1.710089	-0.499011
C	-1.633867	-1.298943	1.273337
C	-1.623649	-1.250382	-1.018153
H	3.184723	1.335610	-1.546797
H	3.113742	-1.073176	-1.425331
H	5.199640	0.066980	-1.676631
H	5.958095	0.977315	-0.374356
H	5.876485	-0.782013	-0.289385
H	4.708733	-0.595411	1.994518
H	4.796685	1.158640	1.885689
H	3.251696	0.359856	2.182849
H	2.117385	2.012924	1.202808
H	0.181714	-3.127458	1.091593
H	-0.190205	-3.574147	-0.593226
H	-0.269657	4.126108	-0.085658
H	-1.107061	2.680902	0.449890
H	0.228236	3.323690	1.406341
H	1.045470	1.313693	-2.321967
H	-0.606046	1.702748	-1.878084
H	0.468022	2.980651	-2.403389
H	-3.857200	-0.020128	2.507488
H	-2.860491	1.358878	2.129895
H	-2.905373	1.036171	-2.191748
H	-4.255232	-0.002318	-1.829287
H	-5.357545	0.401261	0.657082
H	-5.094976	1.963045	1.402383
H	-3.349476	2.487707	-0.315640
H	-4.913155	2.190466	-1.040990

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	C14	1.415064
O1	C12	1.345653
O2	C12	1.200064
O3	C23	1.196694
O4	C24	1.199876
N5	C14	1.427700
N5	C24	1.391302
N5	C23	1.397953
C6	C10	1.509498
C6	C8	1.512180
C6	C9	1.512275
C6	C7	1.491014
C7	H25	1.085864
C7	C11	1.481021
C7	C8	1.536028
C8	H26	1.083846
C8	C12	1.474376
C9	H27	1.090824
C9	H29	1.091243
C9	H28	1.091358
C10	H32	1.084676
C10	H30	1.091063
C10	H31	1.091546
C11	C13	1.333784
C11	H33	1.083896
C13	C16	1.498397
C13	C15	1.498022
C14	H34	1.090488
C14	H35	1.087668
C15	H36	1.093011
C15	H37	1.093929
C15	H38	1.089038
C16	H39	1.087791
C16	H41	1.093272
C16	H40	1.092625
C17	C23	1.488862
C17	C19	1.483695
C17	C18	1.332011
C18	C20	1.484425
C18	C24	1.487118
C19	H42	1.092129
C19	H43	1.095115
C19	C21	1.529694
C20	C22	1.529908
C20	H44	1.092600
C20	H45	1.094791
C21	H47	1.091013
C21	C22	1.529194
C21	H46	1.093893
C22	H48	1.094267
C22	H49	1.090995

Total SCF energy

	Value	Units
Total Energy	-1094.84879325	Eh
Nuclear Repulsion	2234.69793114	Eh
Electronic Energy	-3329.54672439	Eh
One Electron Energy	-5931.47718756	Eh
Two Electron Energy	2601.93046317	Eh
Potential Energy	-2184.95959686	Eh
Kinetic Energy	1090.11080362	Eh
Virial Ratio	2.00434634
Dispersion correction	-0.028235919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81864	-6.29410	-0.47546
y	21.79348	-20.96300	0.83049
z	-2.31459	1.83799	-0.47661
μ [Debye]			2.71738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84879325	Eh
Final Single Point Energy	-1094.87702917
Nuclear Repulsion	2234.69793114	Eh
Dispersion correction	-0.028235919	Eh

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