Allethrin_RR_CONF41_water

Title:	Allethrin_RR_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453595
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_RR_CONF41_water
O	-0.132301	0.596456	-0.247564
O	1.103089	0.220901	-2.070699
O	-3.682733	-2.292900	-0.956511
C	3.229833	1.763451	-0.264147
C	3.561888	0.315951	-0.386339
C	2.161164	0.715949	0.022816
C	3.707196	2.529725	0.944988
C	3.155161	2.605159	-1.514193
C	4.453667	-0.378657	0.578664
C	1.032364	0.486143	-0.891232
C	4.301055	-1.638293	0.995443
C	-1.331437	0.386839	-0.998875
C	5.271885	-2.264979	1.949013
C	3.173252	-2.523322	0.560765
C	-1.626852	-1.075401	-1.293551
C	-2.478489	0.855452	-0.149396
C	-3.453783	-0.074305	-0.046952
C	-3.030762	-1.284363	-0.777501
C	-2.444855	2.222148	0.423651
C	-4.721159	0.106767	0.643519
C	-5.663045	-0.813253	0.875665
C	-6.932545	-0.515143	1.594995
H	3.628748	-0.040106	-1.412029
H	1.911480	0.602260	1.071744
H	3.064064	3.392149	1.128223
H	3.709944	1.922093	1.849796
H	4.721478	2.902435	0.789507
H	4.126806	3.065604	-1.702291
H	2.893300	2.031494	-2.400796
H	2.426480	3.410491	-1.403593
H	5.308876	0.185690	0.940763
H	-1.294680	0.983513	-1.915575
H	6.062803	-1.575433	2.242985
H	4.764975	-2.605654	2.855358
H	5.739594	-3.148335	1.506897
H	2.567005	-2.825186	1.418977
H	2.513698	-2.056760	-0.168838
H	3.558914	-3.445685	0.119365
H	-0.948450	-1.740826	-0.753097
H	-1.561574	-1.328795	-2.351427
H	-3.402563	2.535274	0.831745
H	-2.139385	2.946321	-0.334074
H	-1.707874	2.282414	1.228287
H	-4.908630	1.111747	1.010270
H	-5.533386	-1.835654	0.544560
H	-7.798425	-0.729974	0.964381
H	-7.037276	-1.144936	2.481309
H	-6.990483	0.527058	1.908395

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	1.335261
O1	C12	1.430502
O2	C10	1.210990
O3	C18	1.214190
C4	C7	1.508993
C4	C6	1.523700
C4	C8	1.508862
C4	C5	1.490117
C5	C6	1.513088
C5	H23	1.087790
C5	C9	1.486264
C6	H24	1.084213
C6	C10	1.470539
C7	H27	1.091721
C7	H26	1.089909
C7	H25	1.091315
C8	H28	1.091551
C8	H30	1.091681
C8	H29	1.087992
C9	H31	1.086732
C9	C11	1.335544
C11	C13	1.498180
C11	C14	1.498052
C12	C16	1.502312
C12	H32	1.094399
C12	C15	1.520608
C13	H33	1.089699
C13	H35	1.092948
C13	H34	1.092922
C14	H38	1.092851
C14	H37	1.088583
C14	H36	1.093245
C15	H40	1.089757
C15	H39	1.093211
C15	C18	1.510277
C16	C19	1.482354
C16	C17	1.351348
C17	C18	1.475428
C17	C20	1.454572
C19	H41	1.087103
C19	H43	1.092800
C19	H42	1.091735
C20	C21	1.336966
C20	H44	1.086111
C21	H45	1.082472
C21	C22	1.489273
C22	H46	1.092508
C22	H47	1.092319
C22	H48	1.089844

Solvation input


CPCM Dielectric	-0.03362383Eh
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	-965.42500270	Eh
Nuclear Repulsion	1778.30469070	Eh
Electronic Energy	-2743.72969340	Eh
One Electron Energy	-4843.07317982	Eh
Two Electron Energy	2099.34348642	Eh
Potential Energy	-1926.42596848	Eh
Kinetic Energy	961.00096578	Eh
Virial Ratio	2.00460357
Dispersion correction	-0.021686236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88708	-12.07571	0.81138
y	5.15218	-3.17651	1.97567
z	10.93815	-9.39213	1.54602
μ [Debye]			6.70178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4250027	Eh
Final Single Point Energy	-965.44668894
CPCM Dielectric	-0.03362383	Eh
Nuclear Repulsion	1778.3046907	Eh
Dispersion correction	-0.021686236	Eh

Report data

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