Tetramethrin_RR_CONF115_gas

Title:	Tetramethrin_RR_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464169
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_RR_CONF115_gas
O	-0.309688	-1.138129	-0.219580
O	-1.559020	-1.073824	-2.084752
O	1.569890	0.979944	-1.837555
O	2.879378	-2.266667	1.068274
N	1.964411	-0.896297	-0.551915
C	-2.786129	1.343297	-0.428904
C	-3.756264	0.216813	-0.564994
C	-2.360051	-0.071950	-0.066993
C	-2.245867	2.004638	-1.673557
C	-2.923032	2.291574	0.737741
C	-4.925140	0.074856	0.342003
C	-1.407081	-0.804453	-0.924635
C	-5.428633	-1.080308	0.778641
C	0.812154	-1.654091	-0.913745
C	-6.635515	-1.120808	1.666512
C	-4.856058	-2.417056	0.418830
C	3.417484	0.867383	-0.279078
C	3.797777	-0.080630	0.576886
C	4.082264	2.183078	-0.448401
C	4.963776	0.013756	1.490863
C	5.030043	2.431521	0.727043
C	5.851090	1.187751	1.070023
C	2.215355	0.392424	-1.014661
C	2.867677	-1.237030	0.453488
H	-3.925080	-0.105819	-1.589774
H	-2.246357	-0.256184	0.995506
H	-1.236731	2.386359	-1.509406
H	-2.209456	1.332954	-2.527813
H	-2.881853	2.849609	-1.944444
H	-1.960144	2.747866	0.972835
H	-3.619645	3.098245	0.499143
H	-3.284803	1.797063	1.639254
H	-5.420479	0.994978	0.639859
H	0.658760	-1.606014	-1.990575
H	0.974849	-2.687651	-0.611342
H	-6.422973	-1.657622	2.594222
H	-6.986949	-0.123565	1.928397
H	-7.459727	-1.650987	1.183150
H	-4.542317	-2.959285	1.314599
H	-5.611275	-3.038364	-0.069039
H	-4.001503	-2.348307	-0.250478
H	4.628559	2.193143	-1.397100
H	3.336525	2.976979	-0.529696
H	4.608203	0.144650	2.518029
H	5.524359	-0.923678	1.490399
H	5.693217	3.266617	0.496680
H	4.446246	2.732012	1.601971
H	6.563144	1.415769	1.864533
H	6.443653	0.895710	0.198034

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	1.346371
O1	C14	1.416549
O2	C12	1.200632
O3	C23	1.199566
O4	C24	1.199271
N5	C24	1.393852
N5	C23	1.392088
N5	C14	1.425787
C6	C8	1.521659
C6	C9	1.509442
C6	C7	1.492866
C6	C10	1.509646
C7	C8	1.510232
C7	C11	1.486293
C7	H25	1.087550
C8	C12	1.476571
C8	H26	1.084330
C9	H28	1.087308
C9	H29	1.091711
C9	H27	1.091335
C10	H32	1.090021
C10	H30	1.091158
C10	H31	1.092207
C11	H33	1.086602
C11	C13	1.333627
C13	C16	1.498066
C13	C15	1.498839
C14	H35	1.089111
C14	H34	1.088763
C15	H36	1.092698
C15	H37	1.089304
C15	H38	1.092728
C16	H41	1.087641
C16	H40	1.092883
C16	H39	1.093091
C17	C19	1.483798
C17	C23	1.487206
C17	C18	1.332676
C18	C24	1.489152
C18	C20	1.484526
C19	H43	1.092252
C19	H42	1.094792
C19	C21	1.530254
C20	H44	1.094822
C20	H45	1.092262
C20	C22	1.530587
C21	H46	1.090987
C21	H47	1.093898
C21	C22	1.529287
C22	H49	1.093976
C22	H48	1.090990

Total SCF energy

	Value	Units
Total Energy	-1094.85430063	Eh
Nuclear Repulsion	2082.04243905	Eh
Electronic Energy	-3176.89673968	Eh
One Electron Energy	-5626.02642792	Eh
Two Electron Energy	2449.12968824	Eh
Potential Energy	-2184.94380957	Eh
Kinetic Energy	1090.08950894	Eh
Virial Ratio	2.00437101
Dispersion correction	-0.023306296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.58730	18.52518	0.93788
y	10.88045	-10.00275	0.87770
z	8.84474	-7.92652	0.91822
μ [Debye]			4.01338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85430063	Eh
Final Single Point Energy	-1094.87760693
Nuclear Repulsion	2082.04243905	Eh
Dispersion correction	-0.023306296	Eh

Report data

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