Allethrin_CONF190_water

Title:	Allethrin_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453412
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_CONF190_water
O	0.308880	-0.414690	0.559726
O	-0.994200	0.471114	2.141773
O	3.572810	2.781068	0.072175
C	-3.072614	-1.589920	0.914130
C	-3.381831	-0.197935	0.485790
C	-1.971583	-0.726234	0.310746
C	-3.065800	-1.920674	2.385815
C	-3.521857	-2.740658	0.047227
C	-4.213418	0.107919	-0.707868
C	-0.878142	-0.161853	1.115624
C	-3.996101	1.122899	-1.548130
C	1.471442	0.115719	1.204822
C	-4.898298	1.378365	-2.716122
C	-2.853498	2.080314	-1.407881
C	1.655404	1.614724	0.996764
C	2.665050	-0.522591	0.548098
C	3.542916	0.391707	0.106018
C	3.013606	1.736931	0.347539
C	2.776921	-1.997854	0.468645
C	4.845943	0.144219	-0.585504
C	4.635024	-0.126509	-2.046079
C	4.962969	-1.260887	-2.652469
H	-3.478237	0.508740	1.307132
H	-1.684703	-1.001121	-0.697833
H	-2.835653	-1.064439	3.016188
H	-4.051450	-2.285056	2.681123
H	-2.345364	-2.709715	2.608740
H	-2.893944	-3.616356	0.219457
H	-4.550039	-3.021259	0.284271
H	-3.476798	-2.504933	-1.015830
H	-5.073999	-0.532529	-0.880756
H	1.451241	-0.150020	2.265456
H	-5.342215	2.375250	-2.656149
H	-4.339605	1.346299	-3.654922
H	-5.708015	0.651756	-2.779090
H	-3.220002	3.109336	-1.370750
H	-2.252504	1.909988	-0.516733
H	-2.192029	2.022298	-2.276413
H	1.622065	2.183099	1.926379
H	0.896401	2.033267	0.331351
H	2.469710	-2.462115	1.406984
H	3.789044	-2.321849	0.234631
H	2.116624	-2.390314	-0.308232
H	5.488163	1.020692	-0.463898
H	5.365922	-0.697541	-0.123829
H	4.168123	0.671314	-2.616436
H	4.780800	-1.409714	-3.709030
H	5.424598	-2.082040	-2.115853

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	C10	1.334905
O1	C12	1.431444
O2	C10	1.211238
O3	C18	1.216041
C4	C5	1.488863
C4	C6	1.523908
C4	C7	1.508410
C4	C8	1.509151
C5	H23	1.087790
C5	C9	1.486574
C5	C6	1.516094
C6	H24	1.084018
C6	C10	1.470363
C7	H25	1.087877
C7	H27	1.091471
C7	H26	1.091553
C8	H30	1.089810
C8	H29	1.091826
C8	H28	1.091231
C9	C11	1.335459
C9	H31	1.086583
C11	C14	1.497282
C11	C13	1.497808
C12	H32	1.093604
C12	C15	1.524515
C12	C16	1.504469
C13	H34	1.092937
C13	H33	1.092904
C13	H35	1.089756
C14	H36	1.092973
C14	H37	1.088278
C14	H38	1.093277
C15	H39	1.090113
C15	C18	1.510344
C15	H40	1.092721
C16	C19	1.481630
C16	C17	1.342395
C17	C18	1.465650
C17	C20	1.495771
C19	H42	1.088177
C19	H41	1.091053
C19	H43	1.092499
C20	C21	1.500353
C20	H44	1.093362
C20	H45	1.091825
C21	H46	1.086198
C21	C22	1.327430
C22	H48	1.084136
C22	H47	1.082431

Solvation input


CPCM Dielectric	-0.03503458Eh
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	-965.41804551	Eh
Nuclear Repulsion	1802.37760556	Eh
Electronic Energy	-2767.79565108	Eh
One Electron Energy	-4890.92578358	Eh
Two Electron Energy	2123.13013250	Eh
Potential Energy	-1926.41901979	Eh
Kinetic Energy	961.00097428	Eh
Virial Ratio	2.00459632
Dispersion correction	-0.022886093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.07146	14.28183	-0.78963
y	-10.07367	7.64812	-2.42554
z	-8.52076	8.04772	-0.47304
μ [Debye]			6.59426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41804551	Eh
Final Single Point Energy	-965.44093161
CPCM Dielectric	-0.03503458	Eh
Nuclear Repulsion	1802.37760556	Eh
Dispersion correction	-0.022886093	Eh

Report data

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