Tetramethrin_1R_CONF149_gas

Title:	Tetramethrin_1R_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415195
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_1R_CONF149_gas
O	0.093736	0.688006	0.267168
O	1.598128	2.096198	1.123720
O	-2.657684	0.034315	2.261699
O	-2.306790	1.552632	-2.013964
N	-2.174508	1.020762	0.229721
C	3.597521	0.304441	-0.504659
C	3.634577	-0.085819	0.939403
C	2.304917	-0.013209	0.232506
C	3.940843	1.723425	-0.884592
C	4.015814	-0.708594	-1.542662
C	4.141385	-1.402564	1.406504
C	1.340291	1.044095	0.599550
C	5.429096	-1.738510	1.488470
C	-0.933088	1.630733	0.550309
C	5.855707	-3.080438	2.000941
C	6.544959	-0.819749	1.094721
C	-4.037902	-0.327633	0.307830
C	-3.935054	0.115267	-0.944913
C	-5.116203	-1.211212	0.816215
C	-4.871337	-0.219234	-2.047238
C	-6.261555	-1.254053	-0.197360
C	-5.750527	-1.400709	-1.631029
C	-2.905706	0.217699	1.103290
C	-2.730689	0.983223	-1.048010
H	3.805672	0.744752	1.620428
H	1.849267	-0.958751	-0.041162
H	3.414828	2.025190	-1.792092
H	5.011159	1.796091	-1.088944
H	3.702263	2.441274	-0.104362
H	3.729868	-1.724418	-1.274542
H	5.100019	-0.699501	-1.670540
H	3.565582	-0.474315	-2.508665
H	3.397388	-2.127458	1.723978
H	-0.804532	2.528053	-0.055274
H	-0.928820	1.905126	1.604951
H	5.005287	-3.708087	2.263906
H	6.485022	-2.979278	2.888452
H	6.451638	-3.614204	1.256483
H	6.192220	0.136881	0.714714
H	7.171525	-1.278365	0.325654
H	7.199418	-0.620451	1.946904
H	-4.710626	-2.213545	0.987989
H	-5.464453	-0.863136	1.791192
H	-5.484247	0.657487	-2.280445
H	-4.317043	-0.442734	-2.961402
H	-6.939066	-2.073911	0.045189
H	-6.846953	-0.333687	-0.115136
H	-6.590333	-1.497199	-2.320622
H	-5.172698	-2.325545	-1.715152

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	1.338348
O1	C14	1.422417
O2	C12	1.203393
O3	C23	1.198773
O4	C24	1.198743
N5	C14	1.419847
N5	C23	1.393802
N5	C24	1.394038
C6	C9	1.508554
C6	C8	1.521558
C6	C7	1.496326
C6	C10	1.509523
C7	H25	1.087620
C7	C8	1.507638
C7	C11	1.486222
C8	H26	1.084694
C8	C12	1.477537
C9	H29	1.086732
C9	H28	1.092070
C9	H27	1.091472
C10	H31	1.091758
C10	H30	1.088830
C10	H32	1.091218
C11	C13	1.333333
C11	H33	1.086183
C13	C15	1.498464
C13	C16	1.498102
C14	H35	1.089761
C14	H34	1.090156
C15	H37	1.092679
C15	H36	1.089178
C15	H38	1.092821
C16	H40	1.092876
C16	H39	1.088104
C16	H41	1.092818
C17	C19	1.483880
C17	C23	1.487283
C17	C18	1.332705
C18	C24	1.488110
C18	C20	1.484465
C19	H42	1.094838
C19	H43	1.092252
C19	C21	1.530033
C20	H45	1.092195
C20	C22	1.530388
C20	H44	1.094844
C21	H47	1.093858
C21	C22	1.529073
C21	H46	1.090880
C22	H49	1.093748
C22	H48	1.090928

Total SCF energy

	Value	Units
Total Energy	-1094.85595398	Eh
Nuclear Repulsion	2032.17526590	Eh
Electronic Energy	-3127.03121988	Eh
One Electron Energy	-5526.13674078	Eh
Two Electron Energy	2399.10552090	Eh
Potential Energy	-2184.95596560	Eh
Kinetic Energy	1090.10001162	Eh
Virial Ratio	2.00436285
Dispersion correction	-0.022588600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.69524	-24.47327	-0.77803
y	-14.19216	13.00885	-1.18331
z	-4.20319	3.57901	-0.62418
μ [Debye]			3.93377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85595398	Eh
Final Single Point Energy	-1094.87854258
Nuclear Repulsion	2032.1752659	Eh
Dispersion correction	-0.022588600	Eh

Report data

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