Allethrin_RS_CONF209_water

Title:	Allethrin_RS_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453823
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_CONF209_water
O	-0.086220	0.916288	0.657636
O	1.105765	1.903950	-0.947464
O	-3.242453	-1.222460	-1.721751
C	3.654964	1.081952	0.592574
C	3.135669	-0.249606	0.165816
C	2.205237	0.758338	0.861232
C	4.082817	2.115394	-0.421074
C	4.518228	1.102974	1.833573
C	2.922892	-0.617172	-1.256599
C	1.067401	1.276972	0.086314
C	2.066097	-1.556417	-1.668753
C	-1.301191	1.259513	-0.021171
C	1.193059	-2.340773	-0.737297
C	1.920625	-1.901012	-3.118678
C	-1.534937	0.444608	-1.288376
C	-2.419564	0.866983	0.908999
C	-3.235188	-0.045155	0.358272
C	-2.748261	-0.396167	-0.978952
C	-2.509263	1.463065	2.262279
C	-4.414662	-0.713199	0.972185
C	-4.070171	-1.949308	1.753461
C	-2.849745	-2.398506	2.020694
H	3.393100	-1.079461	0.817769
H	1.956577	0.508474	1.886251
H	3.932073	3.122609	-0.029482
H	5.150188	2.000009	-0.617986
H	3.568554	2.050275	-1.374827
H	4.475214	2.078687	2.321018
H	4.204820	0.353155	2.561056
H	5.560475	0.903815	1.577884
H	3.519731	-0.100206	-2.001823
H	-1.320127	2.336550	-0.208511
H	1.182311	-1.948670	0.278158
H	1.523881	-3.381624	-0.688384
H	0.162331	-2.364526	-1.098439
H	2.596182	-1.323913	-3.749499
H	0.898064	-1.716365	-3.458258
H	2.116457	-2.961985	-3.292910
H	-0.692145	-0.196232	-1.552822
H	-1.736976	1.079702	-2.152318
H	-3.429721	1.190196	2.774470
H	-1.671891	1.137471	2.883145
H	-2.451762	2.551895	2.206377
H	-5.136371	-0.981236	0.195348
H	-4.947052	-0.021891	1.631744
H	-4.926722	-2.499663	2.130025
H	-2.707754	-3.300187	2.602154
H	-1.951903	-1.899485	1.675135

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	1.336916
O1	C12	1.433435
O2	C10	1.209657
O3	C18	1.216033
C4	C6	1.509507
C4	C8	1.511868
C4	C7	1.509484
C4	C5	1.491589
C5	C9	1.484467
C5	H23	1.086266
C5	C6	1.537940
C6	C10	1.471105
C6	H24	1.083941
C7	H25	1.091123
C7	H26	1.091498
C7	H27	1.085519
C8	H29	1.090727
C8	H28	1.091544
C8	H30	1.091476
C9	H31	1.085739
C9	C11	1.336469
C11	C14	1.497395
C11	C13	1.498339
C12	C16	1.506670
C12	H32	1.093373
C12	C15	1.524636
C13	H34	1.093255
C13	H33	1.088581
C13	H35	1.092423
C14	H38	1.092873
C14	H36	1.089659
C14	H37	1.093179
C15	H40	1.091128
C15	H39	1.091286
C15	C18	1.508244
C16	C17	1.341841
C16	C19	1.481461
C17	C20	1.488063
C17	C18	1.465768
C19	H43	1.091779
C19	H42	1.092098
C19	H41	1.088136
C20	C21	1.502342
C20	H44	1.093702
C20	H45	1.093784
C21	C22	1.327641
C21	H46	1.085528
C22	H48	1.083768
C22	H47	1.082260

Solvation input


CPCM Dielectric	-0.03773268Eh
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	-965.41454661	Eh
Nuclear Repulsion	1883.05896901	Eh
Electronic Energy	-2848.47351562	Eh
One Electron Energy	-5052.80909652	Eh
Two Electron Energy	2204.33558090	Eh
Potential Energy	-1926.41946729	Eh
Kinetic Energy	961.00492067	Eh
Virial Ratio	2.00458856
Dispersion correction	-0.026002327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.57312	-12.10529	0.46783
y	-4.12062	4.81710	0.69648
z	4.86851	-2.58549	2.28301
μ [Debye]			6.18242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41454661	Eh
Final Single Point Energy	-965.44054894
CPCM Dielectric	-0.03773268	Eh
Nuclear Repulsion	1883.05896901	Eh
Dispersion correction	-0.026002327	Eh

Report data

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