Allethrin_RS_CONF253_water

Title:	Allethrin_RS_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453844
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_CONF253_water
O	0.222246	0.860631	0.837445
O	0.712654	2.949289	1.430105
O	-3.732826	1.458905	-1.456901
C	2.935576	0.975120	-0.597976
C	3.121763	0.185166	0.655783
C	2.482481	1.558726	0.737532
C	1.929242	0.557907	-1.642462
C	4.155551	1.634597	-1.194268
C	2.405523	-1.075318	0.984136
C	1.073753	1.858358	1.041186
C	2.557803	-2.231078	0.333109
C	-1.172238	1.130069	1.016299
C	3.439474	-2.406952	-0.864120
C	1.838753	-3.470155	0.772910
C	-1.783193	1.964252	-0.103463
C	-1.893832	-0.189994	0.964629
C	-2.901726	-0.171344	0.078342
C	-2.924281	1.119627	-0.615020
C	-1.486219	-1.305966	1.850311
C	-3.861821	-1.263742	-0.262666
C	-3.324179	-2.092407	-1.392012
C	-3.868281	-2.168188	-2.599715
H	4.138376	0.212283	1.043197
H	3.124551	2.342497	1.121846
H	1.470981	1.432857	-2.108039
H	2.439565	0.004427	-2.432078
H	1.135713	-0.079831	-1.263997
H	3.880175	2.518492	-1.772427
H	4.866383	1.944492	-0.427620
H	4.669754	0.944977	-1.867099
H	1.770474	-1.065123	1.864207
H	-1.327860	1.589190	1.996679
H	3.989865	-1.506781	-1.130957
H	2.856661	-2.719013	-1.734160
H	4.167869	-3.201426	-0.682822
H	1.230091	-3.301386	1.660928
H	2.543845	-4.275029	0.994279
H	1.184787	-3.842188	-0.019851
H	-1.074143	2.138164	-0.916583
H	-2.141422	2.937770	0.230777
H	-0.584922	-1.789213	1.465891
H	-1.248728	-0.944723	2.851922
H	-2.258555	-2.069114	1.928479
H	-4.827628	-0.835825	-0.538265
H	-4.028401	-1.897983	0.611213
H	-2.413520	-2.644081	-1.177925
H	-3.430551	-2.780536	-3.377144
H	-4.773690	-1.630074	-2.853886

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	1.327416
O1	C12	1.431493
O2	C10	1.213170
O3	C18	1.215573
C4	C6	1.526261
C4	C5	1.493521
C4	C7	1.509214
C4	C8	1.509574
C5	C6	1.517245
C5	H23	1.088268
C5	C9	1.486484
C6	H24	1.083627
C6	C10	1.471903
C7	H27	1.086109
C7	H26	1.090992
C7	H25	1.091926
C8	H28	1.091499
C8	H30	1.092100
C8	H29	1.090443
C9	C11	1.335218
C9	H31	1.085318
C11	C14	1.498589
C11	C13	1.497208
C12	C16	1.505302
C12	H32	1.093689
C12	C15	1.524137
C13	H33	1.088320
C13	H35	1.092985
C13	H34	1.092713
C14	H37	1.092694
C14	H36	1.089738
C14	H38	1.092955
C15	H40	1.089854
C15	H39	1.092777
C15	C18	1.509027
C16	C17	1.342275
C16	C19	1.481882
C17	C18	1.465560
C17	C20	1.493788
C19	H42	1.090928
C19	H41	1.092540
C19	H43	1.088581
C20	H45	1.092554
C20	H44	1.091719
C20	C21	1.500389
C21	H46	1.086037
C21	C22	1.326777
C22	H47	1.082115
C22	H48	1.083483

Solvation input


CPCM Dielectric	-0.03918507Eh
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	-965.41266625	Eh
Nuclear Repulsion	1882.92082221	Eh
Electronic Energy	-2848.33348846	Eh
One Electron Energy	-5051.67778468	Eh
Two Electron Energy	2203.34429623	Eh
Potential Energy	-1926.43357516	Eh
Kinetic Energy	961.02090891	Eh
Virial Ratio	2.00456989
Dispersion correction	-0.026421642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09087	-12.34467	1.74620
y	-17.36519	15.07950	-2.28570
z	-5.82057	6.73837	0.91780
μ [Debye]			7.67437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41266625	Eh
Final Single Point Energy	-965.43908789
CPCM Dielectric	-0.03918507	Eh
Nuclear Repulsion	1882.92082221	Eh
Dispersion correction	-0.026421642	Eh

Report data

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