Tetramethrin_1R_CONF108_water

Title:	Tetramethrin_1R_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464086
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_1R_CONF108_water
O	0.157487	0.718603	0.185253
O	1.824481	2.046044	-0.479075
O	-2.787571	1.488219	2.028392
O	-1.932251	0.243241	-2.254055
N	-2.073673	1.146650	-0.139882
C	3.018986	-0.874290	-1.027659
C	3.778718	-0.129959	0.031418
C	2.272410	-0.229501	0.129706
C	2.937248	-0.272073	-2.409094
C	3.033086	-2.382951	-1.048616
C	4.615787	-0.806382	1.040995
C	1.440691	0.967352	-0.087462
C	5.806459	-0.398014	1.493213
C	-0.788932	1.751080	-0.091520
C	6.541374	-1.189771	2.533348
C	6.524379	0.836763	1.040169
C	-4.062684	0.153896	0.460910
C	-3.808535	-0.221288	-0.793909
C	-5.276905	-0.213103	1.229269
C	-4.678064	-1.092405	-1.619924
C	-6.334672	-0.760210	0.269333
C	-5.737411	-1.748228	-0.731635
C	-2.942361	1.001162	0.936861
C	-2.518034	0.375298	-1.208837
H	4.132834	0.842510	-0.292180
H	1.871749	-0.930675	0.853883
H	1.993457	-0.533324	-2.891946
H	3.743055	-0.668236	-3.029826
H	3.030672	0.812135	-2.413882
H	3.937044	-2.748084	-1.540095
H	2.176919	-2.761477	-1.609856
H	2.991631	-2.824668	-0.053947
H	4.209675	-1.721722	1.461870
H	-0.577081	2.227549	-1.047446
H	-0.772624	2.506406	0.693095
H	6.721851	-0.588300	3.428082
H	7.524090	-1.498745	2.167565
H	5.996726	-2.084898	2.833264
H	5.970397	1.434924	0.320364
H	7.481622	0.574514	0.583372
H	6.758621	1.476839	1.893964
H	-5.015056	-0.960443	1.984753
H	-5.655548	0.652270	1.777658
H	-5.146596	-0.490772	-2.404992
H	-4.078630	-1.846011	-2.135872
H	-7.130983	-1.239958	0.839290
H	-6.792494	0.072382	-0.271956
H	-6.524397	-2.171825	-1.356332
H	-5.285339	-2.582161	-0.187799

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	1.335239
O1	C14	1.427698
O2	C12	1.210055
O3	C23	1.205249
O4	C24	1.205430
N5	C24	1.391081
N5	C14	1.420646
N5	C23	1.391101
C6	C10	1.508872
C6	C8	1.520731
C6	C9	1.509208
C6	C7	1.500955
C7	C8	1.512790
C7	H25	1.084348
C7	C11	1.475628
C8	H26	1.084715
C8	C12	1.473559
C9	H29	1.088236
C9	H27	1.091851
C9	H28	1.091594
C10	H30	1.091794
C10	H31	1.091464
C10	H32	1.089128
C11	H33	1.086237
C11	C13	1.337522
C13	C16	1.498443
C13	C15	1.499620
C14	H34	1.088898
C14	H35	1.089222
C15	H36	1.093109
C15	H38	1.089882
C15	H37	1.093157
C16	H41	1.092489
C16	H40	1.092590
C16	H39	1.087572
C17	C23	1.483075
C17	C19	1.483036
C17	C18	1.334138
C18	C20	1.482304
C18	C24	1.481038
C19	H42	1.094458
C19	C21	1.529599
C19	H43	1.092232
C20	H45	1.092449
C20	C22	1.530156
C20	H44	1.094448
C21	H47	1.093528
C21	H46	1.090468
C21	C22	1.528017
C22	H48	1.090425
C22	H49	1.093422

Solvation input


CPCM Dielectric	-0.03723037Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87079424	Eh
Nuclear Repulsion	2038.47779602	Eh
Electronic Energy	-3133.34859027	Eh
One Electron Energy	-5539.06622100	Eh
Two Electron Energy	2405.71763073	Eh
Potential Energy	-2184.90941872	Eh
Kinetic Energy	1090.03862448	Eh
Virial Ratio	2.00443303
Dispersion correction	-0.021772653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.54671	-22.04345	-1.49674
y	-14.75616	13.03347	-1.72270
z	0.24972	-0.18171	0.06801
μ [Debye]			5.80317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87079424	Eh
Final Single Point Energy	-1094.8925669
CPCM Dielectric	-0.03723037	Eh
Nuclear Repulsion	2038.47779602	Eh
Dispersion correction	-0.021772653	Eh

Report data

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