Tetramethrin_1R_CONF58_water

Title:	Tetramethrin_1R_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406975
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_CONF58_water
O	0.217186	-0.028047	-1.420240
O	1.188737	-2.021244	-1.064926
O	-1.638213	-1.336429	0.755603
O	-3.059087	1.304522	-2.656370
N	-2.087700	-0.187915	-1.188217
C	2.646636	-0.339438	1.163627
C	3.581084	-0.619093	0.027682
C	2.227848	-0.020861	-0.267991
C	2.036896	-1.501084	1.907651
C	2.910981	0.856409	2.042969
C	4.799322	0.194943	-0.207857
C	1.193555	-0.819485	-0.944272
C	6.038516	-0.172259	0.129247
C	-0.961186	-0.618652	-1.952060
C	7.216666	0.707224	-0.159311
C	6.362808	-1.463104	0.815687
C	-3.532539	0.164346	0.569892
C	-3.950646	0.935960	-0.434671
C	-4.175938	0.073898	1.902424
C	-5.147168	1.811460	-0.397802
C	-5.166761	1.228082	2.068430
C	-6.008348	1.444116	0.812005
C	-2.320442	-0.564769	0.126835
C	-3.025391	0.759858	-1.581444
H	3.668535	-1.672517	-0.222137
H	2.207917	1.037542	-0.504327
H	2.652794	-1.734497	2.778331
H	1.968766	-2.407488	1.310563
H	1.036702	-1.257182	2.271871
H	3.306763	1.707143	1.488304
H	3.635293	0.600236	2.819418
H	1.993851	1.179020	2.539832
H	4.659338	1.160867	-0.684608
H	-0.899528	-1.704211	-1.948833
H	-1.084598	-0.276917	-2.977129
H	7.748170	0.963658	0.760689
H	6.927221	1.635175	-0.652135
H	7.939944	0.196315	-0.800072
H	6.873927	-1.272233	1.762628
H	7.049055	-2.063262	0.212902
H	5.485209	-2.070112	1.031225
H	-4.684919	-0.891442	1.992652
H	-3.419666	0.091064	2.691354
H	-4.828382	2.857519	-0.344212
H	-5.716183	1.716090	-1.325701
H	-5.813893	1.031472	2.923867
H	-4.615553	2.144690	2.296191
H	-6.746625	2.227794	0.984973
H	-6.567259	0.530485	0.590564

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	1.421340
O1	C12	1.343955
O2	C12	1.207810
O3	C23	1.206750
O4	C24	1.205512
N5	C14	1.427594
N5	C23	1.387642
N5	C24	1.390024
C6	C8	1.525256
C6	C9	1.508236
C6	C7	1.497254
C6	C10	1.507704
C7	C8	1.508825
C7	H25	1.086167
C7	C11	1.483994
C8	H26	1.084651
C8	C12	1.471366
C9	H28	1.087531
C9	H27	1.091740
C9	H29	1.092031
C10	H30	1.089975
C10	H32	1.091823
C10	H31	1.092303
C11	H33	1.086230
C11	C13	1.335694
C13	C16	1.497547
C13	C15	1.498263
C14	H34	1.087313
C14	H35	1.087557
C15	H36	1.093003
C15	H37	1.089838
C15	H38	1.093039
C16	H41	1.088621
C16	H40	1.092920
C16	H39	1.092873
C17	C19	1.482493
C17	C23	1.482258
C17	C18	1.333922
C18	C24	1.483980
C18	C20	1.483079
C19	H43	1.093002
C19	H42	1.095027
C19	C21	1.530173
C20	H44	1.094868
C20	H45	1.092644
C20	C22	1.529773
C21	H46	1.090508
C21	H47	1.093561
C21	C22	1.527594
C22	H49	1.093682
C22	H48	1.090469

Solvation input


CPCM Dielectric	-0.03781419Eh
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	-1094.86868673	Eh
Nuclear Repulsion	2066.21937850	Eh
Electronic Energy	-3161.08806524	Eh
One Electron Energy	-5594.91987691	Eh
Two Electron Energy	2433.83181167	Eh
Potential Energy	-2184.90227546	Eh
Kinetic Energy	1090.03358872	Eh
Virial Ratio	2.00443573
Dispersion correction	-0.023088846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.46322	-22.44562	-0.98240
y	3.99603	-2.64111	1.35492
z	17.76113	-16.40714	1.35400
μ [Debye]			5.47180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86868673	Eh
Final Single Point Energy	-1094.89177558
CPCM Dielectric	-0.03781419	Eh
Nuclear Repulsion	2066.2193785	Eh
Dispersion correction	-0.023088846	Eh

Report data

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