Allethrin_RS_CONF229_water

Title:	Allethrin_RS_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453832
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_CONF229_water
O	0.125859	0.990808	0.722637
O	1.072322	2.214554	-0.882696
O	-2.541582	-1.777293	-1.506322
C	3.804891	1.438618	0.344316
C	3.232471	0.053185	0.333183
C	2.411999	1.232031	0.866798
C	4.093352	2.166179	-0.947165
C	4.836059	1.728220	1.411413
C	2.821588	-0.631292	-0.919491
C	1.175687	1.561396	0.128619
C	1.966966	-1.657845	-0.978135
C	-1.152719	1.112819	0.083482
C	1.289952	-2.245115	0.221498
C	1.623122	-2.312705	-2.280630
C	-1.270177	0.263177	-1.177124
C	-2.151247	0.522983	1.048417
C	-2.737666	-0.576902	0.551229
C	-2.229504	-0.837338	-0.800950
C	-2.385169	1.175375	2.357775
C	-3.789657	-1.441803	1.166150
C	-5.146005	-1.060786	0.647482
C	-5.888966	-1.816409	-0.151419
H	3.586136	-0.604584	1.121576
H	2.286335	1.246448	1.944613
H	4.028849	3.245813	-0.803658
H	5.113535	1.940644	-1.263512
H	3.433832	1.902087	-1.768602
H	4.865795	2.793990	1.645800
H	4.625842	1.190061	2.336721
H	5.831837	1.434376	1.074706
H	3.262931	-0.280337	-1.847385
H	-1.368574	2.168460	-0.099518
H	0.207504	-2.281027	0.074622
H	1.485973	-1.699103	1.142095
H	1.610098	-3.279823	0.371729
H	1.904579	-3.368940	-2.274441
H	2.119251	-1.836308	-3.125777
H	0.544218	-2.282921	-2.456827
H	-0.321028	-0.149078	-1.522791
H	-1.689691	0.836856	-2.005985
H	-3.100428	0.634362	2.973433
H	-1.454673	1.274961	2.919782
H	-2.764975	2.188359	2.204029
H	-3.767121	-1.341711	2.253288
H	-3.582511	-2.489515	0.937099
H	-5.505779	-0.080510	0.946633
H	-6.855911	-1.482187	-0.504970
H	-5.562129	-2.796881	-0.477831

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	1.434631
O1	C10	1.334379
O2	C10	1.208328
O3	C18	1.215918
C4	C8	1.511910
C4	C6	1.501937
C4	C7	1.510125
C4	C5	1.499071
C5	C9	1.485438
C5	H23	1.085957
C5	C6	1.532187
C6	H24	1.085212
C6	C10	1.477111
C7	H25	1.091038
C7	H26	1.091657
C7	H27	1.086034
C8	H29	1.090872
C8	H28	1.091644
C8	H30	1.091462
C9	C11	1.337022
C9	H31	1.085790
C11	C14	1.497853
C11	C13	1.497449
C12	C15	1.524735
C12	H32	1.092914
C12	C16	1.508663
C13	H35	1.093473
C13	H34	1.088142
C13	H33	1.092957
C14	H36	1.093110
C14	H37	1.089666
C14	H38	1.093602
C15	H39	1.091020
C15	H40	1.091838
C15	C18	1.507630
C16	C19	1.481470
C16	C17	1.341950
C17	C20	1.494278
C17	C18	1.467802
C19	H42	1.091601
C19	H43	1.092715
C19	H41	1.087808
C20	H44	1.091969
C20	C21	1.501290
C20	H45	1.092279
C21	C22	1.327102
C21	H46	1.086218
C22	H47	1.082444
C22	H48	1.083832

Solvation input


CPCM Dielectric	-0.03724028Eh
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	-965.41335947	Eh
Nuclear Repulsion	1881.16400690	Eh
Electronic Energy	-2846.57736637	Eh
One Electron Energy	-5049.02397639	Eh
Two Electron Energy	2202.44661002	Eh
Potential Energy	-1926.41333899	Eh
Kinetic Energy	960.99997952	Eh
Virial Ratio	2.00459249
Dispersion correction	-0.026419003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.88067	-8.47647	0.40420
y	-3.20793	3.96896	0.76103
z	3.53144	-1.17667	2.35477
μ [Debye]			6.37353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41335947	Eh
Final Single Point Energy	-965.43977847
CPCM Dielectric	-0.03724028	Eh
Nuclear Repulsion	1881.1640069	Eh
Dispersion correction	-0.026419003	Eh

Report data

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