Tetramethrin_1R_CONF170_water

Title:	Tetramethrin_1R_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408250
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_CONF170_water
O	0.179312	0.670900	-0.026538
O	1.776485	2.121405	0.540295
O	-2.412360	0.230181	2.157952
O	-2.345925	1.396774	-2.232110
N	-2.082202	1.069896	0.035857
C	3.554424	0.061682	-1.064229
C	3.773736	-0.110247	0.408065
C	2.360966	-0.104557	-0.135170
C	3.860793	1.399107	-1.690952
C	3.831077	-1.099945	-1.986335
C	4.307505	-1.365784	0.981658
C	1.455875	1.015508	0.166739
C	5.455455	-1.499005	1.652684
C	-0.809297	1.671284	0.219932
C	5.883701	-2.832848	2.185911
C	6.411186	-0.379054	1.926898
C	-3.976055	-0.200405	0.359375
C	-3.957621	0.144856	-0.929064
C	-5.045560	-0.990980	1.014969
C	-4.993840	-0.217863	-1.925402
C	-6.273814	-1.035198	0.104515
C	-5.895900	-1.311277	-1.350020
C	-2.765577	0.351874	1.011850
C	-2.733486	0.939992	-1.186268
H	4.058272	0.802174	0.922382
H	1.869973	-1.069412	-0.200217
H	4.880610	1.391028	-2.079883
H	3.789298	2.228738	-0.991396
H	3.192587	1.603059	-2.529714
H	3.541777	-2.058530	-1.557444
H	4.895919	-1.149124	-2.222681
H	3.289407	-0.979735	-2.926170
H	3.703483	-2.255754	0.830068
H	-0.697394	2.501983	-0.476033
H	-0.733974	2.049138	1.238754
H	6.050537	-2.788738	3.265127
H	6.831404	-3.145858	1.740576
H	5.146081	-3.610689	1.990467
H	6.104051	0.573444	1.500974
H	7.398437	-0.616951	1.523869
H	6.546016	-0.238949	3.001820
H	-4.675290	-2.001103	1.216507
H	-5.294148	-0.560787	1.987604
H	-5.576845	0.674124	-2.175758
H	-4.527778	-0.544356	-2.857817
H	-6.965497	-1.798503	0.462433
H	-6.800736	-0.079066	0.167343
H	-6.795272	-1.399268	-1.960474
H	-5.378882	-2.272740	-1.411997

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	1.427888
O1	C12	1.336310
O2	C12	1.210514
O3	C23	1.205455
O4	C24	1.205255
N5	C14	1.419802
N5	C23	1.391086
N5	C24	1.390912
C6	C8	1.521554
C6	C9	1.508426
C6	C7	1.498435
C6	C10	1.508706
C7	C8	1.513623
C7	H25	1.085355
C7	C11	1.479963
C8	H26	1.084551
C8	C12	1.471355
C9	H28	1.087556
C9	H27	1.091494
C9	H29	1.091612
C10	H31	1.091864
C10	H30	1.089278
C10	H32	1.091397
C11	C13	1.336343
C11	H33	1.086218
C13	C15	1.498954
C13	C16	1.497633
C14	H35	1.089241
C14	H34	1.089473
C15	H36	1.092926
C15	H37	1.092904
C15	H38	1.089641
C16	H40	1.092562
C16	H39	1.087656
C16	H41	1.092367
C17	C18	1.334024
C17	C19	1.482786
C17	C23	1.481888
C18	C24	1.482195
C18	C20	1.482567
C19	H42	1.094562
C19	H43	1.092191
C19	C21	1.529539
C20	H45	1.092341
C20	C22	1.529814
C20	H44	1.094630
C21	H47	1.093518
C21	C22	1.527976
C21	H46	1.090489
C22	H49	1.093417
C22	H48	1.090535

Solvation input


CPCM Dielectric	-0.03724665Eh
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	-1094.87131315	Eh
Nuclear Repulsion	2026.23437715	Eh
Electronic Energy	-3121.10569030	Eh
One Electron Energy	-5514.54874787	Eh
Two Electron Energy	2393.44305757	Eh
Potential Energy	-2184.91324880	Eh
Kinetic Energy	1090.04193565	Eh
Virial Ratio	2.00443045
Dispersion correction	-0.021663047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.08236	-23.38055	-1.29819
y	-14.04759	12.44097	-1.60662
z	-1.66395	1.06150	-0.60245
μ [Debye]			5.46897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87131315	Eh
Final Single Point Energy	-1094.8929762
CPCM Dielectric	-0.03724665	Eh
Nuclear Repulsion	2026.23437715	Eh
Dispersion correction	-0.021663047	Eh

Report data

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