Tetramethrin_RS_CONF108_gas

Title:	Tetramethrin_RS_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464398
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF108_gas
O	1.045500	-1.651453	-0.887093
O	2.098725	-1.671813	1.095375
O	-1.866828	-1.861253	-2.586129
O	-1.159197	-0.798507	1.784402
N	-1.227163	-1.614843	-0.379687
C	4.248266	0.136716	-0.176319
C	3.099817	1.069008	0.016550
C	2.891635	-0.279474	-0.691278
C	5.240654	0.510569	-1.254953
C	4.905435	-0.550072	0.996557
C	2.487493	1.340247	1.337795
C	2.017155	-1.268151	-0.029294
C	1.308381	1.937312	1.516040
C	-0.040953	-2.411568	-0.394829
C	0.759972	2.190919	2.886366
C	0.432394	2.385775	0.385182
C	-2.989444	-0.316673	-1.101470
C	-2.780340	-0.008159	0.177642
C	-4.040031	0.281600	-1.962524
C	-3.577595	0.966490	0.963284
C	-4.605713	1.530196	-1.283252
C	-4.864522	1.300296	0.206148
C	-1.996173	-1.345813	-1.511283
C	-1.636766	-0.812857	0.684955
H	3.069588	1.906527	-0.674637
H	2.749346	-0.220182	-1.764294
H	5.997494	1.190034	-0.859262
H	5.753633	-0.373291	-1.637801
H	4.762401	1.007598	-2.100301
H	4.220864	-0.804763	1.798475
H	5.383368	-1.475465	0.671619
H	5.685404	0.096843	1.402821
H	3.044427	1.036247	2.216493
H	0.151867	-2.783371	0.610056
H	-0.190736	-3.243676	-1.079500
H	-0.158654	1.620116	3.040022
H	1.463592	1.904230	3.666464
H	0.511336	3.246153	3.026820
H	0.741739	1.990635	-0.580638
H	-0.599805	2.070545	0.554213
H	0.413150	3.476695	0.313110
H	-3.633434	0.517963	-2.948389
H	-4.829139	-0.456883	-2.137855
H	-3.793894	0.567176	1.956584
H	-2.982039	1.870154	1.132346
H	-3.898362	2.355986	-1.403937
H	-5.526416	1.836730	-1.781807
H	-5.574331	0.476598	0.325358
H	-5.335412	2.180610	0.645957

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	1.351611
O1	C14	1.414383
O2	C12	1.197697
O3	C23	1.199042
O4	C24	1.198775
N5	C14	1.429019
N5	C24	1.394424
N5	C23	1.394368
C6	C9	1.512631
C6	C8	1.509584
C6	C10	1.509698
C6	C7	1.491745
C7	C11	1.481283
C7	H25	1.086320
C7	C8	1.537128
C8	C12	1.476625
C8	H26	1.084032
C9	H29	1.091044
C9	H28	1.091297
C9	H27	1.091353
C10	H32	1.091742
C10	H31	1.091035
C10	H30	1.084702
C11	C13	1.333628
C11	H33	1.083837
C13	C15	1.497619
C13	C16	1.499104
C14	H34	1.088674
C14	H35	1.087940
C15	H38	1.093191
C15	H37	1.088956
C15	H36	1.092383
C16	H41	1.093467
C16	H39	1.088411
C16	H40	1.092418
C17	C23	1.487838
C17	C19	1.484277
C17	C18	1.332304
C18	C24	1.487504
C18	C20	1.484180
C19	H43	1.094892
C19	C21	1.529836
C19	H42	1.092300
C20	H45	1.095389
C20	H44	1.092191
C20	C22	1.529988
C21	H46	1.094002
C21	H47	1.090969
C21	C22	1.529101
C22	H48	1.093855
C22	H49	1.090927

Total SCF energy

	Value	Units
Total Energy	-1094.84927358	Eh
Nuclear Repulsion	2186.98921735	Eh
Electronic Energy	-3281.83849093	Eh
One Electron Energy	-5836.01924877	Eh
Two Electron Energy	2554.18075784	Eh
Potential Energy	-2184.94587945	Eh
Kinetic Energy	1090.09660587	Eh
Virial Ratio	2.00435986
Dispersion correction	-0.026644734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78353	-7.76231	-0.97878
y	19.95412	-18.84674	1.10738
z	4.19422	-4.62997	-0.43575
μ [Debye]			3.91649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84927358	Eh
Final Single Point Energy	-1094.87591831
Nuclear Repulsion	2186.98921735	Eh
Dispersion correction	-0.026644734	Eh

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