Allethrin_RS_CONF94_water

Title:	Allethrin_RS_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453863
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF94_water
O	-0.264368	0.536358	0.539521
O	0.749842	-1.232176	-0.384634
O	-4.729666	1.088401	1.587471
C	3.105756	0.779528	-0.786537
C	3.408876	0.121967	0.522104
C	2.016144	0.704439	0.270611
C	3.016374	-0.021831	-2.061216
C	3.674331	2.161391	-1.005729
C	3.661420	-1.322252	0.680126
C	0.812863	-0.123170	0.095588
C	4.592024	-1.869569	1.471525
C	-1.556790	-0.068018	0.437082
C	5.550423	-1.113911	2.340636
C	4.741651	-3.359935	1.547888
C	-2.421480	0.339465	1.620238
C	-2.290674	0.443897	-0.777969
C	-3.502188	0.926541	-0.457544
C	-3.703505	0.824475	0.990331
C	-1.699379	0.320809	-2.131358
C	-4.561597	1.433643	-1.373446
C	-5.476917	0.368557	-1.905119
C	-5.366619	-0.939240	-1.705562
H	3.967058	0.751267	1.205601
H	1.822138	1.636067	0.788406
H	3.988525	-0.011846	-2.557260
H	2.737883	-1.062014	-1.920098
H	2.296086	0.427274	-2.747684
H	4.686488	2.097305	-1.409577
H	3.067786	2.724148	-1.717930
H	3.720819	2.735383	-0.079765
H	3.045904	-2.001918	0.103997
H	-1.458690	-1.153985	0.377040
H	5.487182	-0.032449	2.242869
H	6.578583	-1.404519	2.111601
H	5.390852	-1.361368	3.393078
H	5.742271	-3.671105	1.236591
H	4.016661	-3.881022	0.923005
H	4.615834	-3.711630	2.575329
H	-1.969435	1.161754	2.179928
H	-2.604812	-0.473637	2.322204
H	-0.756387	0.867774	-2.202888
H	-1.474553	-0.724716	-2.351780
H	-2.364605	0.696241	-2.906028
H	-4.113987	1.960982	-2.220791
H	-5.165570	2.185824	-0.857758
H	-6.296008	0.739548	-2.513372
H	-6.079000	-1.627577	-2.141608
H	-4.571884	-1.376962	-1.113248

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	1.430426
O1	C10	1.338835
O2	C10	1.210157
O3	C18	1.216240
C4	C8	1.510254
C4	C5	1.495597
C4	C6	1.520018
C4	C7	1.508301
C5	H23	1.083861
C5	C6	1.530433
C5	C9	1.474625
C6	H24	1.083365
C6	C10	1.470869
C7	H27	1.091672
C7	H25	1.091438
C7	H26	1.086026
C8	H30	1.090430
C8	H29	1.091706
C8	H28	1.091633
C9	C11	1.338616
C9	H31	1.082927
C11	C14	1.499803
C11	C13	1.498300
C12	C16	1.508970
C12	H32	1.092041
C12	C15	1.521049
C13	H33	1.087712
C13	H35	1.092855
C13	H34	1.092714
C14	H38	1.093231
C14	H36	1.093148
C14	H37	1.089780
C15	H40	1.089726
C15	H39	1.092592
C15	C18	1.508511
C16	C17	1.342901
C16	C19	1.482040
C17	C18	1.465363
C17	C20	1.489421
C19	H42	1.091904
C19	H41	1.092484
C19	H43	1.087929
C20	H45	1.093844
C20	H44	1.093817
C20	C21	1.501631
C21	C22	1.327525
C21	H46	1.085595
C22	H48	1.083531
C22	H47	1.082326

Solvation input


CPCM Dielectric	-0.03665597Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41582816	Eh
Nuclear Repulsion	1792.65149233	Eh
Electronic Energy	-2758.06732050	Eh
One Electron Energy	-4871.67803371	Eh
Two Electron Energy	2113.61071321	Eh
Potential Energy	-1926.40853787	Eh
Kinetic Energy	960.99270970	Eh
Virial Ratio	2.00460266
Dispersion correction	-0.022763419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.36747	-20.21820	2.14927
y	-3.98493	4.62960	0.64467
z	-6.30110	5.33519	-0.96591
μ [Debye]			6.20945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41582816	Eh
Final Single Point Energy	-965.43859158
CPCM Dielectric	-0.03665597	Eh
Nuclear Repulsion	1792.65149233	Eh
Dispersion correction	-0.022763419	Eh

Report data

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