Tetramethrin_1R_CONF175_water

Title:	Tetramethrin_1R_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464116
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_CONF175_water
O	0.342542	0.343780	0.622825
O	1.853007	0.816510	2.194736
O	-2.330986	2.457737	0.253715
O	-2.096683	-2.009660	1.043448
N	-1.933635	0.288208	0.927019
C	3.559632	1.498768	-0.393791
C	4.033787	0.243185	0.250825
C	2.558941	0.397961	-0.057560
C	3.572861	2.784414	0.394783
C	3.809791	1.703861	-1.867781
C	4.846766	-0.760925	-0.483857
C	1.594966	0.546778	1.042482
C	4.747761	-2.084320	-0.336554
C	-0.694972	0.475763	1.594742
C	5.623346	-3.022474	-1.109165
C	3.768828	-2.740347	0.586972
C	-3.784063	0.634162	-0.400693
C	-3.717811	-0.676985	-0.163726
C	-4.837804	1.304276	-1.200192
C	-4.697844	-1.681002	-0.643357
C	-5.627107	0.254038	-1.983351
C	-5.960199	-0.964884	-1.124698
C	-2.633105	1.290932	0.263192
C	-2.515057	-0.946755	0.658897
H	4.269857	0.343568	1.307995
H	2.181553	-0.149781	-0.913678
H	3.510742	2.630559	1.469979
H	2.749863	3.436709	0.097257
H	4.502429	3.321744	0.198692
H	3.735731	0.778274	-2.438096
H	4.805981	2.119022	-2.032880
H	3.086807	2.407552	-2.283744
H	5.592417	-0.372022	-1.172110
H	-0.678585	1.466398	2.046520
H	-0.587437	-0.273314	2.378122
H	6.304945	-2.494436	-1.775638
H	5.023186	-3.707975	-1.712867
H	6.219569	-3.645209	-0.437624
H	3.205573	-2.033933	1.193049
H	4.282664	-3.425974	1.264486
H	3.054283	-3.345264	0.023671
H	-5.497218	1.863263	-0.528937
H	-4.394560	2.042718	-1.871917
H	-4.249649	-2.262617	-1.454998
H	-4.929451	-2.395799	0.149242
H	-6.542420	0.701453	-2.371505
H	-5.040621	-0.063809	-2.849688
H	-6.583930	-1.661317	-1.685729
H	-6.545265	-0.647187	-0.257205

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	1.336370
O1	C14	1.427753
O2	C12	1.211210
O3	C23	1.205321
O4	C24	1.205273
N5	C23	1.391179
N5	C14	1.419619
N5	C24	1.391070
C6	C7	1.488906
C6	C8	1.525192
C6	C10	1.509069
C6	C9	1.508280
C7	C8	1.514671
C7	H25	1.087848
C7	C11	1.486247
C8	H26	1.084150
C8	C12	1.470200
C9	H29	1.091454
C9	H28	1.091483
C9	H27	1.087923
C10	H30	1.089704
C10	H31	1.091792
C10	H32	1.091289
C11	H33	1.086707
C11	C13	1.335243
C13	C16	1.497191
C13	C15	1.497902
C14	H34	1.088912
C14	H35	1.089204
C15	H38	1.092817
C15	H36	1.089765
C15	H37	1.092959
C16	H40	1.092308
C16	H39	1.087937
C16	H41	1.092615
C17	C19	1.482775
C17	C23	1.482159
C17	C18	1.334035
C18	C24	1.481925
C18	C20	1.482754
C19	H43	1.092235
C19	H42	1.094475
C19	C21	1.529489
C20	H44	1.094493
C20	C22	1.529070
C20	H45	1.092149
C21	H47	1.093404
C21	C22	1.527745
C21	H46	1.090248
C22	H49	1.093516
C22	H48	1.090328

Solvation input


CPCM Dielectric	-0.03590284Eh
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	-1094.87003203	Eh
Nuclear Repulsion	2056.87400806	Eh
Electronic Energy	-3151.74404009	Eh
One Electron Energy	-5575.83234636	Eh
Two Electron Energy	2424.08830627	Eh
Potential Energy	-2184.92072835	Eh
Kinetic Energy	1090.05069632	Eh
Virial Ratio	2.00442120
Dispersion correction	-0.022481303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44851	-17.93654	-1.48802
y	-5.25267	4.71143	-0.54124
z	-13.12487	11.32998	-1.79489
μ [Debye]			6.08377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87003203	Eh
Final Single Point Energy	-1094.89251333
CPCM Dielectric	-0.03590284	Eh
Nuclear Repulsion	2056.87400806	Eh
Dispersion correction	-0.022481303	Eh

Report data

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