Allethrin_CONF89_water

Title:	Allethrin_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453465
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_CONF89_water
O	0.311675	0.549195	-0.287922
O	-0.655611	-0.259691	1.566085
O	4.562369	2.302791	-0.790802
C	-2.645841	-1.457331	-0.548795
C	-3.273962	-0.267586	0.109756
C	-1.882147	-0.144292	-0.486228
C	-2.238643	-2.627299	0.314104
C	-3.100521	-1.879891	-1.924739
C	-4.383258	0.492851	-0.495285
C	-0.713942	0.026305	0.391478
C	-5.425021	0.990230	0.178023
C	1.567410	0.750913	0.365805
C	-6.504649	1.754791	-0.524159
C	-5.591893	0.829419	1.666515
C	2.239153	2.013560	-0.151857
C	2.521442	-0.365720	0.023378
C	3.685189	0.104793	-0.452800
C	3.635575	1.568000	-0.507481
C	2.164538	-1.779317	0.285930
C	4.905902	-0.669063	-0.812068
C	5.778912	-1.025102	0.356107
C	5.514581	-0.804686	1.638110
H	-3.287379	-0.319700	1.193742
H	-1.813349	0.380645	-1.432181
H	-3.038922	-3.369879	0.314375
H	-1.342514	-3.112682	-0.078750
H	-2.050573	-2.356823	1.350538
H	-2.337207	-2.496819	-2.402018
H	-4.012464	-2.476259	-1.858025
H	-3.300231	-1.037889	-2.585844
H	-4.334613	0.661091	-1.566794
H	1.423619	0.794960	1.447481
H	-6.595906	2.766076	-0.118797
H	-6.322977	1.835864	-1.595713
H	-7.478406	1.279339	-0.380498
H	-6.524573	1.277317	2.008044
H	-5.607141	-0.219030	1.968540
H	-4.783564	1.308664	2.222226
H	2.251728	2.825809	0.574776
H	1.746325	2.386345	-1.053147
H	1.960772	-1.925255	1.349281
H	2.959040	-2.463806	-0.004893
H	1.256849	-2.066632	-0.250669
H	4.630504	-1.592267	-1.330996
H	5.502275	-0.104156	-1.533840
H	6.707521	-1.519756	0.089363
H	6.210341	-1.113205	2.407228
H	4.606631	-0.318186	1.974134

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	1.336746
O1	C12	1.430007
O2	C10	1.210330
O3	C18	1.216197
C4	C6	1.520268
C4	C5	1.497905
C4	C8	1.509474
C4	C7	1.509712
C5	C6	1.519061
C5	H23	1.085321
C5	C9	1.474746
C6	C10	1.471113
C6	H24	1.084029
C7	H25	1.091729
C7	H27	1.087531
C7	H26	1.092235
C8	H30	1.088996
C8	H29	1.091671
C8	H28	1.091349
C9	H31	1.085727
C9	C11	1.336413
C11	C14	1.506425
C11	C13	1.497735
C12	C15	1.521016
C12	H32	1.092080
C12	C16	1.508079
C13	H35	1.093113
C13	H34	1.089865
C13	H33	1.093318
C14	H38	1.091735
C14	H36	1.089563
C14	H37	1.091191
C15	H39	1.089909
C15	H40	1.092782
C15	C18	1.508306
C16	C19	1.481408
C16	C17	1.342548
C17	C18	1.465069
C17	C20	1.489318
C19	H41	1.092490
C19	H42	1.088272
C19	H43	1.092880
C20	H44	1.094274
C20	C21	1.501181
C20	H45	1.093497
C21	H46	1.085426
C21	C22	1.327398
C22	H48	1.083498
C22	H47	1.082039

Solvation input


CPCM Dielectric	-0.03666813Eh
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	-965.41765885	Eh
Nuclear Repulsion	1783.53038434	Eh
Electronic Energy	-2748.94804319	Eh
One Electron Energy	-4853.15894052	Eh
Two Electron Energy	2104.21089732	Eh
Potential Energy	-1926.41502700	Eh
Kinetic Energy	960.99736815	Eh
Virial Ratio	2.00459969
Dispersion correction	-0.022786177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95100	20.18531	-1.76569
y	-10.30049	8.78556	-1.51492
z	0.54063	-1.05159	-0.51096
μ [Debye]			6.05447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41765885	Eh
Final Single Point Energy	-965.44044503
CPCM Dielectric	-0.03666813	Eh
Nuclear Repulsion	1783.53038434	Eh
Dispersion correction	-0.022786177	Eh

Report data

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