Tetramethrin_RS_CONF20_water

Title:	Tetramethrin_RS_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403657
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_CONF20_water
O	1.202209	-1.807107	-1.120836
O	1.304181	-1.250689	1.041110
O	-1.218176	-0.656788	-2.697375
O	-1.530456	-2.137887	1.590898
N	-1.107507	-1.681512	-0.637217
C	4.060667	-0.001086	0.435745
C	3.089478	1.040468	0.005855
C	2.934982	-0.403390	-0.498011
C	5.423487	0.019616	-0.216825
C	4.114926	-0.477536	1.866814
C	2.098586	1.650164	0.926459
C	1.764456	-1.177155	-0.072975
C	0.938073	2.184400	0.536536
C	0.006803	-2.539877	-0.896752
C	0.000340	2.820904	1.514928
C	0.480282	2.199900	-0.888949
C	-2.585251	0.078104	-0.836265
C	-2.656589	-0.347243	0.425579
C	-3.358381	1.213045	-1.396417
C	-3.526133	0.231865	1.476874
C	-3.922258	2.048603	-0.246525
C	-4.549605	1.171291	0.836518
C	-1.583684	-0.749169	-1.551451
C	-1.719187	-1.483322	0.597305
H	3.438179	1.698993	-0.785150
H	3.217275	-0.559805	-1.532147
H	5.374164	0.350098	-1.254954
H	6.090754	0.698370	0.317327
H	5.876973	-0.972957	-0.202311
H	3.175583	-0.392153	2.404269
H	4.431870	-1.520752	1.911637
H	4.856102	0.110964	2.410753
H	2.355136	1.685190	1.980891
H	0.108648	-3.245942	-0.073666
H	-0.156847	-3.098225	-1.814769
H	0.405259	2.834591	2.526486
H	-0.230029	3.849816	1.227052
H	-0.954490	2.287050	1.540044
H	1.020863	1.501101	-1.525359
H	-0.583803	1.967081	-0.954004
H	0.596797	3.198606	-1.319163
H	-2.727696	1.819357	-2.050546
H	-4.165737	0.826403	-2.026569
H	-4.021357	-0.560321	2.042940
H	-2.900007	0.770824	2.195875
H	-3.115570	2.644807	0.190773
H	-4.660397	2.752270	-0.632590
H	-5.355582	0.577334	0.396573
H	-5.005106	1.793786	1.607372

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	C14	1.419916
O1	C12	1.345724
O2	C12	1.207661
O3	C23	1.206347
O4	C24	1.204700
N5	C14	1.430327
N5	C23	1.389904
N5	C24	1.391933
C6	C10	1.509274
C6	C9	1.511143
C6	C8	1.516877
C6	C7	1.487565
C7	C11	1.483613
C7	H25	1.086709
C7	C8	1.537035
C8	C12	1.466117
C8	H26	1.083325
C9	H29	1.091358
C9	H27	1.090579
C9	H28	1.091453
C10	H32	1.091579
C10	H31	1.091221
C10	H30	1.085594
C11	H33	1.085759
C11	C13	1.335754
C13	C16	1.497271
C13	C15	1.497241
C14	H34	1.089206
C14	H35	1.086871
C15	H38	1.094226
C15	H37	1.092979
C15	H36	1.089677
C16	H39	1.088837
C16	H41	1.093651
C16	H40	1.091198
C17	C18	1.333514
C17	C23	1.482905
C17	C19	1.483102
C18	C24	1.482865
C18	C20	1.482125
C19	H43	1.094718
C19	H42	1.092366
C19	C21	1.529172
C20	H45	1.095205
C20	H44	1.092354
C20	C22	1.529729
C21	H46	1.094273
C21	H47	1.090432
C21	C22	1.528471
C22	H49	1.090503
C22	H48	1.093588

Solvation input


CPCM Dielectric	-0.04262691Eh
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	-1094.86663597	Eh
Nuclear Repulsion	2243.01558036	Eh
Electronic Energy	-3337.88221633	Eh
One Electron Energy	-5948.78476862	Eh
Two Electron Energy	2610.90255228	Eh
Potential Energy	-2184.91911417	Eh
Kinetic Energy	1090.05247820	Eh
Virial Ratio	2.00441645
Dispersion correction	-0.029092862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63252	-7.30324	-0.67073
y	20.05885	-18.59778	1.46107
z	5.94185	-6.53670	-0.59485
μ [Debye]			4.35713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86663597	Eh
Final Single Point Energy	-1094.89572883
CPCM Dielectric	-0.04262691	Eh
Nuclear Repulsion	2243.01558036	Eh
Dispersion correction	-0.029092862	Eh

Report data

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