Tetramethrin_RS_CONF279_gas

Title:	Tetramethrin_RS_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403777
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_CONF279_gas
O	0.976769	-2.044061	-0.102822
O	2.236464	-1.407264	1.642609
O	-0.784264	0.075270	1.993182
O	-2.219650	-2.821989	-1.211792
N	-1.230384	-1.644785	0.512865
C	4.078396	0.032016	-0.352456
C	2.804799	0.714356	-0.773905
C	2.858976	-0.806323	-0.601316
C	5.151646	-0.086375	-1.411004
C	4.651460	0.255604	1.026948
C	1.985670	1.536225	0.134471
C	2.038502	-1.431412	0.461223
C	1.375453	2.685996	-0.165861
C	-0.086001	-2.469363	0.730887
C	0.531045	3.385272	0.858126
C	1.456936	3.389332	-1.486711
C	-2.625629	0.185988	0.430923
C	-3.052310	-0.665347	-0.500911
C	-3.254057	1.493264	0.744998
C	-4.218989	-0.442474	-1.390523
C	-4.641059	1.561672	0.103209
C	-4.633213	1.029060	-1.329969
C	-1.437018	-0.399707	1.106595
C	-2.163318	-1.857398	-0.501462
H	2.774726	1.016326	-1.814747
H	2.832191	-1.358057	-1.535142
H	4.732404	-0.243551	-2.406259
H	5.760343	0.818813	-1.447561
H	5.815694	-0.925765	-1.196323
H	3.906539	0.437231	1.793694
H	5.239038	-0.607585	1.341750
H	5.318254	1.119195	0.997370
H	1.843145	1.155823	1.139875
H	0.195112	-2.433053	1.781784
H	-0.337983	-3.488720	0.446519
H	-0.479367	3.558749	0.476286
H	0.441939	2.810576	1.778345
H	0.939450	4.368765	1.104760
H	2.088683	2.887377	-2.216409
H	0.463430	3.502102	-1.929056
H	1.852428	4.400081	-1.355000
H	-3.310367	1.639153	1.825929
H	-2.611845	2.298432	0.372574
H	-3.980338	-0.744235	-2.412710
H	-5.043000	-1.090791	-1.075275
H	-5.342877	0.974510	0.702721
H	-5.005861	2.589737	0.119634
H	-3.938225	1.622097	-1.931440
H	-5.618083	1.154383	-1.782213

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	1.349356
O1	C14	1.416133
O2	C12	1.198101
O3	C23	1.199053
O4	C24	1.199241
N5	C23	1.394787
N5	C14	1.427261
N5	C24	1.394428
C6	C7	1.505077
C6	C8	1.500576
C6	C9	1.512087
C6	C10	1.510347
C7	H25	1.084178
C7	C11	1.473631
C7	C8	1.531400
C8	H26	1.084970
C8	C12	1.480845
C9	H27	1.091330
C9	H29	1.091615
C9	H28	1.091427
C10	H30	1.084341
C10	H31	1.090616
C10	H32	1.091457
C11	C13	1.335866
C11	H33	1.084369
C13	C15	1.500187
C13	C16	1.498655
C14	H35	1.087864
C14	H34	1.088452
C15	H38	1.093106
C15	H36	1.093997
C15	H37	1.088585
C16	H40	1.093362
C16	H39	1.087898
C16	H41	1.093332
C17	C19	1.484094
C17	C18	1.332345
C17	C23	1.487403
C18	C24	1.487042
C18	C20	1.483988
C19	H43	1.095186
C19	H42	1.092184
C19	C21	1.529819
C20	H44	1.092191
C20	H45	1.094847
C20	C22	1.529922
C21	C22	1.528966
C21	H47	1.090994
C21	H46	1.093948
C22	H48	1.093832
C22	H49	1.090963

Total SCF energy

	Value	Units
Total Energy	-1094.84966473	Eh
Nuclear Repulsion	2172.71877101	Eh
Electronic Energy	-3267.56843574	Eh
One Electron Energy	-5807.40115148	Eh
Two Electron Energy	2539.83271574	Eh
Potential Energy	-2184.94230855	Eh
Kinetic Energy	1090.09264382	Eh
Virial Ratio	2.00436387
Dispersion correction	-0.025477833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67881	-8.65251	-0.97370
y	23.72443	-22.72912	0.99531
z	-6.87987	6.05351	-0.82635
μ [Debye]			4.11550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84966473	Eh
Final Single Point Energy	-1094.87514256
Nuclear Repulsion	2172.71877101	Eh
Dispersion correction	-0.025477833	Eh

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