Allethrin_RS_CONF114_water

Title:	Allethrin_RS_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453782
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_CONF114_water
O	-0.036617	0.577074	0.543951
O	1.072177	-0.922393	-0.699646
O	-4.470170	0.429004	1.899661
C	3.337006	1.217982	-0.797666
C	3.598639	0.441881	0.443647
C	2.198593	1.004789	0.185833
C	3.349396	0.540197	-2.145239
C	3.850550	2.637647	-0.850536
C	3.887721	-1.014544	0.426939
C	1.062987	0.106391	-0.063294
C	3.525166	-1.876284	1.379842
C	-1.263135	-0.149785	0.447775
C	2.713252	-1.485569	2.576448
C	3.891424	-3.326548	1.303095
C	-2.082525	0.028716	1.717466
C	-2.136940	0.396527	-0.653737
C	-3.381746	0.651824	-0.218540
C	-3.464373	0.376124	1.217831
C	-1.626680	0.545911	-2.036766
C	-4.551233	1.104636	-1.024817
C	-5.198251	0.034001	-1.856399
C	-4.795557	-1.224019	-1.987598
H	4.105854	0.991318	1.232837
H	1.940375	1.872130	0.781328
H	2.677212	1.049033	-2.838304
H	4.355063	0.596541	-2.565735
H	3.068275	-0.508327	-2.117538
H	3.840056	3.110571	0.132043
H	4.877689	2.659072	-1.219391
H	3.243793	3.247885	-1.522012
H	4.462858	-1.387464	-0.415971
H	-1.057933	-1.206434	0.260439
H	3.190951	-1.831549	3.496064
H	1.729225	-1.961298	2.543571
H	2.561699	-0.411290	2.663033
H	4.479301	-3.628067	2.173592
H	4.468417	-3.558646	0.408221
H	2.997641	-3.955665	1.302225
H	-1.707047	0.863480	2.314671
H	-2.096167	-0.853846	2.356236
H	-0.804566	1.264924	-2.071359
H	-1.232596	-0.402161	-2.406410
H	-2.398559	0.886943	-2.723039
H	-4.253254	1.920180	-1.690832
H	-5.307978	1.538924	-0.365751
H	-6.077673	0.362098	-2.401973
H	-5.335342	-1.913419	-2.623846
H	-3.928251	-1.619515	-1.472710

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	1.428958
O1	C10	1.341424
O2	C10	1.209721
O3	C18	1.216271
C4	C5	1.487159
C4	C8	1.510620
C4	C6	1.519443
C4	C7	1.508476
C5	H23	1.087184
C5	C6	1.530837
C5	C9	1.484931
C6	H24	1.083315
C6	C10	1.469280
C7	H26	1.091493
C7	H25	1.091368
C7	H27	1.085909
C8	H28	1.090518
C8	H29	1.091571
C8	H30	1.091524
C9	H31	1.086439
C9	C11	1.334940
C11	C14	1.497765
C11	C13	1.497908
C12	H32	1.092570
C12	C15	1.521637
C12	C16	1.508417
C13	H34	1.093484
C13	H33	1.092516
C13	H35	1.088366
C14	H36	1.092830
C14	H37	1.089766
C14	H38	1.092995
C15	C18	1.509911
C15	H40	1.089554
C15	H39	1.092917
C16	C17	1.343173
C16	C19	1.481705
C17	C18	1.464923
C17	C20	1.490913
C19	H43	1.087691
C19	H41	1.092725
C19	H42	1.091228
C20	H44	1.094294
C20	H45	1.093452
C20	C21	1.502139
C21	C22	1.327400
C21	H46	1.085671
C22	H48	1.083396
C22	H47	1.082336

Solvation input


CPCM Dielectric	-0.03701309Eh
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	-965.41467295	Eh
Nuclear Repulsion	1833.85755643	Eh
Electronic Energy	-2799.27222938	Eh
One Electron Energy	-4954.18816827	Eh
Two Electron Energy	2154.91593889	Eh
Potential Energy	-1926.40860270	Eh
Kinetic Energy	960.99392975	Eh
Virial Ratio	2.00460018
Dispersion correction	-0.024320472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80989	-15.03473	1.77516
y	-2.57926	3.44435	0.86509
z	-6.15065	5.36656	-0.78409
μ [Debye]			5.40057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41467295	Eh
Final Single Point Energy	-965.43899342
CPCM Dielectric	-0.03701309	Eh
Nuclear Repulsion	1833.85755643	Eh
Dispersion correction	-0.024320472	Eh

Report data

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