Allethrin_RS_CONF248_water

Title:	Allethrin_RS_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453839
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_CONF248_water
O	0.259292	0.781150	0.557469
O	0.545810	2.527234	1.908210
O	-3.949385	1.877238	-1.139279
C	3.084490	1.172166	-0.414432
C	3.218854	0.263464	0.762672
C	2.458875	1.573599	0.914450
C	2.241245	0.792630	-1.608246
C	4.302633	1.980441	-0.796629
C	2.560849	-1.062967	0.892114
C	1.014368	1.678549	1.178315
C	2.849687	-2.133780	0.148139
C	-1.149965	0.802801	0.795123
C	3.843339	-2.126414	-0.971370
C	2.182404	-3.453268	0.389916
C	-1.888265	1.965125	0.141196
C	-1.732435	-0.432916	0.163514
C	-2.802729	-0.146481	-0.594250
C	-3.019114	1.302044	-0.607628
C	-1.151830	-1.769334	0.434708
C	-3.714461	-1.106454	-1.290774
C	-4.772819	-1.613800	-0.356693
C	-4.963282	-2.893895	-0.063716
H	4.187012	0.315275	1.256520
H	2.994730	2.347864	1.450589
H	2.896494	0.446006	-2.408864
H	1.528717	-0.002574	-1.410216
H	1.693498	1.655334	-1.991643
H	4.019397	2.889937	-1.329677
H	4.888083	2.273087	0.075681
H	4.952103	1.399026	-1.454421
H	1.845569	-1.178851	1.701103
H	-1.330724	0.772209	1.874006
H	4.599099	-2.899904	-0.813438
H	4.359812	-1.175241	-1.084532
H	3.357820	-2.362769	-1.921487
H	1.464516	-3.410985	1.208643
H	2.918814	-4.225768	0.625345
H	1.655835	-3.793724	-0.505453
H	-1.251931	2.489399	-0.576652
H	-2.261525	2.702447	0.850697
H	-0.238955	-1.910787	-0.148270
H	-0.876235	-1.871620	1.485344
H	-1.837882	-2.573423	0.176222
H	-3.146753	-1.942492	-1.700885
H	-4.186699	-0.599036	-2.136033
H	-5.404253	-0.859452	0.101626
H	-5.736127	-3.207269	0.625215
H	-4.350502	-3.675650	-0.497115

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	1.429319
O1	C10	1.326995
O2	C10	1.213491
O3	C18	1.216102
C4	C5	1.493106
C4	C8	1.511044
C4	C6	1.522652
C4	C7	1.510067
C5	H23	1.088072
C5	C6	1.522189
C5	C9	1.486319
C6	H24	1.083546
C6	C10	1.472155
C7	H25	1.091095
C7	H27	1.091457
C7	H26	1.085938
C8	H29	1.090559
C8	H28	1.091579
C8	H30	1.092037
C9	C11	1.335502
C9	H31	1.086056
C11	C14	1.498256
C11	C13	1.496896
C12	C16	1.505057
C12	H32	1.094348
C12	C15	1.524370
C13	H34	1.088246
C13	H33	1.092887
C13	H35	1.092847
C14	H36	1.089709
C14	H38	1.093101
C14	H37	1.092924
C15	H39	1.093202
C15	C18	1.509713
C15	H40	1.089201
C16	C17	1.342304
C16	C19	1.482114
C17	C18	1.464659
C17	C20	1.495978
C19	H43	1.088137
C19	H42	1.090986
C19	H41	1.092343
C20	H44	1.090616
C20	C21	1.500010
C20	H45	1.093135
C21	C22	1.326934
C21	H46	1.085268
C22	H47	1.081720
C22	H48	1.083732

Solvation input


CPCM Dielectric	-0.03732504Eh
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	-965.41252076	Eh
Nuclear Repulsion	1867.57555495	Eh
Electronic Energy	-2832.98807571	Eh
One Electron Energy	-5020.73676476	Eh
Two Electron Energy	2187.74868905	Eh
Potential Energy	-1926.42795070	Eh
Kinetic Energy	961.01542993	Eh
Virial Ratio	2.00457546
Dispersion correction	-0.026582327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87354	-13.64352	2.23002
y	-17.33503	14.88631	-2.44872
z	-6.44716	6.22647	-0.22069
μ [Debye]			8.43705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41252076	Eh
Final Single Point Energy	-965.43910309
CPCM Dielectric	-0.03732504	Eh
Nuclear Repulsion	1867.57555495	Eh
Dispersion correction	-0.026582327	Eh

Report data

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