Allethrin_RS_CONF118_water

Title:	Allethrin_RS_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453784
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_CONF118_water
O	-0.094764	0.188863	0.142725
O	1.243279	-0.571395	-1.486617
O	-4.263206	-1.396909	1.342675
C	3.383237	1.396802	-0.445384
C	3.437557	0.296418	0.555439
C	2.089339	0.926533	0.187976
C	3.703765	1.136606	-1.896915
C	3.837647	2.763440	0.011464
C	3.774467	-1.102100	0.185818
C	1.079522	0.109616	-0.501806
C	3.257752	-2.190104	0.762243
C	-1.213503	-0.570359	-0.322196
C	2.218541	-2.141600	1.839662
C	3.682991	-3.566468	0.352988
C	-1.892276	-1.303145	0.826956
C	-2.264917	0.360362	-0.866306
C	-3.467929	0.128827	-0.317385
C	-3.347290	-0.917746	0.701957
C	-1.914611	1.368447	-1.893438
C	-4.755055	0.824194	-0.594744
C	-4.959452	2.074138	0.213651
C	-4.076868	2.638444	1.029034
H	3.761265	0.590362	1.550828
H	1.673855	1.580306	0.945664
H	3.134459	1.806010	-2.543927
H	4.762231	1.339561	-2.069735
H	3.512851	0.118081	-2.220948
H	4.919491	2.860471	-0.096613
H	3.372467	3.549894	-0.585699
H	3.590232	2.947427	1.057481
H	4.520175	-1.234605	-0.592983
H	-0.896627	-1.264033	-1.102912
H	1.291581	-2.614213	1.502512
H	1.981438	-1.131593	2.168659
H	2.548877	-2.707202	2.714607
H	4.412741	-3.548238	-0.456113
H	2.825186	-4.157764	0.023170
H	4.123886	-4.106863	1.194470
H	-1.516673	-0.960004	1.793903
H	-1.762049	-2.384755	0.789547
H	-1.292675	2.154471	-1.458750
H	-1.332541	0.917034	-2.699029
H	-2.795512	1.842110	-2.322698
H	-5.590730	0.144976	-0.402881
H	-4.831415	1.081129	-1.655476
H	-5.931963	2.539619	0.087542
H	-4.318540	3.548245	1.563218
H	-3.089709	2.225592	1.199249

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	1.341882
O1	C12	1.429737
O2	C10	1.208489
O3	C18	1.216149
C4	C5	1.488436
C4	C7	1.509100
C4	C6	1.515411
C4	C8	1.510926
C5	C6	1.532895
C5	H23	1.087193
C5	C9	1.485254
C6	H24	1.083576
C6	C10	1.470674
C7	H26	1.091516
C7	H25	1.091254
C7	H27	1.085743
C8	H28	1.091550
C8	H30	1.090512
C8	H29	1.091561
C9	H31	1.086356
C9	C11	1.335295
C11	C14	1.497563
C11	C13	1.497713
C12	C16	1.505911
C12	H32	1.091381
C12	C15	1.522583
C13	H33	1.093750
C13	H35	1.092958
C13	H34	1.088380
C14	H38	1.092935
C14	H37	1.092813
C14	H36	1.089730
C15	H39	1.092616
C15	H40	1.090064
C15	C18	1.510372
C16	C19	1.481199
C16	C17	1.342446
C17	C18	1.465922
C17	C20	1.489012
C19	H41	1.092516
C19	H42	1.091584
C19	H43	1.088397
C20	C21	1.502545
C20	H45	1.094074
C20	H44	1.093847
C21	H46	1.085520
C21	C22	1.327496
C22	H47	1.082357
C22	H48	1.083468

Solvation input


CPCM Dielectric	-0.03725123Eh
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	-965.41431106	Eh
Nuclear Repulsion	1843.36150378	Eh
Electronic Energy	-2808.77581484	Eh
One Electron Energy	-4973.14496357	Eh
Two Electron Energy	2164.36914873	Eh
Potential Energy	-1926.41451659	Eh
Kinetic Energy	961.00020554	Eh
Virial Ratio	2.00459324
Dispersion correction	-0.024665592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.10973	-14.74372	1.36602
y	4.50773	-3.20716	1.30057
z	-1.21774	0.75068	-0.46706
μ [Debye]			4.93896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41431106	Eh
Final Single Point Energy	-965.43897665
CPCM Dielectric	-0.03725123	Eh
Nuclear Repulsion	1843.36150378	Eh
Dispersion correction	-0.024665592	Eh

Report data

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