Allethrin_RS_CONF92_water

Title:	Allethrin_RS_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453862
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_CONF92_water
O	-0.112598	0.297857	0.397587
O	1.165799	-1.360217	-0.399959
O	-4.533459	0.484598	1.537857
C	3.205953	0.930406	-1.007537
C	3.551069	0.436261	0.351902
C	2.102279	0.808417	0.032410
C	3.260290	0.007447	-2.198788
C	3.586079	2.351242	-1.350107
C	3.982825	-0.960315	0.611194
C	1.049158	-0.214063	-0.029964
C	3.759523	-1.629693	1.744751
C	-1.284634	-0.522598	0.432171
C	2.971430	-1.067210	2.887415
C	4.261704	-3.027062	1.939991
C	-2.176155	-0.088220	1.586799
C	-2.117390	-0.308419	-0.809895
C	-3.372283	0.061377	-0.506849
C	-3.510972	0.196200	0.946239
C	-1.540996	-0.532872	-2.157128
C	-4.508854	0.371956	-1.425793
C	-4.600525	1.852099	-1.657321
C	-5.591687	2.624171	-1.230271
H	4.009770	1.175381	1.004174
H	1.769138	1.749003	0.454019
H	4.251946	0.062909	-2.651806
H	3.069538	-1.035544	-1.962748
H	2.538054	0.317034	-2.956302
H	2.921937	2.761086	-2.113175
H	3.540030	3.006445	-0.479623
H	4.604626	2.388884	-1.741219
H	4.546332	-1.452638	-0.176247
H	-1.002392	-1.573999	0.517784
H	2.735656	-0.011389	2.769329
H	3.511413	-1.187284	3.829292
H	2.028539	-1.608664	3.004059
H	4.922337	-3.089661	2.808240
H	4.808909	-3.392594	1.071354
H	3.433993	-3.714628	2.132707
H	-1.803177	0.819878	2.065130
H	-2.270347	-0.848681	2.362434
H	-0.729477	0.170978	-2.355934
H	-1.115779	-1.535140	-2.232060
H	-2.280788	-0.412749	-2.945787
H	-5.442178	0.002099	-0.995710
H	-4.369670	-0.141812	-2.379360
H	-3.770209	2.295017	-2.199692
H	-5.598264	3.689793	-1.420065
H	-6.433910	2.221204	-0.679845

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	1.431087
O1	C10	1.339604
O2	C10	1.210029
O3	C18	1.216004
C4	C8	1.510174
C4	C6	1.521337
C4	C5	1.487064
C4	C7	1.507941
C5	H23	1.087274
C5	C6	1.529565
C5	C9	1.484611
C6	H24	1.083254
C6	C10	1.469156
C7	H25	1.091642
C7	H27	1.091465
C7	H26	1.086246
C8	H29	1.090483
C8	H30	1.091707
C8	H28	1.091480
C9	H31	1.086271
C9	C11	1.335246
C11	C14	1.497646
C11	C13	1.497718
C12	H32	1.091986
C12	C15	1.522058
C12	C16	1.510657
C13	H33	1.088252
C13	H35	1.093536
C13	H34	1.092306
C14	H38	1.093157
C14	H36	1.092800
C14	H37	1.089760
C15	H40	1.090313
C15	C18	1.507630
C15	H39	1.092042
C16	C17	1.342886
C16	C19	1.482446
C17	C18	1.465905
C17	C20	1.494226
C19	H42	1.091314
C19	H43	1.087982
C19	H41	1.092470
C20	C21	1.500944
C20	H45	1.092071
C20	H44	1.092181
C21	C22	1.326977
C21	H46	1.086171
C22	H48	1.083832
C22	H47	1.082412

Solvation input


CPCM Dielectric	-0.03784548Eh
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	-965.41499171	Eh
Nuclear Repulsion	1822.26383721	Eh
Electronic Energy	-2787.67882892	Eh
One Electron Energy	-4931.13587189	Eh
Two Electron Energy	2143.45704297	Eh
Potential Energy	-1926.41902252	Eh
Kinetic Energy	961.00403082	Eh
Virial Ratio	2.00458995
Dispersion correction	-0.023637041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82497	-15.02636	1.79862
y	0.04831	0.19614	0.24445
z	-4.69164	3.80859	-0.88305
μ [Debye]			5.13076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41499171	Eh
Final Single Point Energy	-965.43862875
CPCM Dielectric	-0.03784548	Eh
Nuclear Repulsion	1822.26383721	Eh
Dispersion correction	-0.023637041	Eh

Report data

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