Bioallethrin_S_CONF116_water

Title:	Bioallethrin_S_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454233
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF116_water
O	-0.394139	-0.331361	-1.721326
O	-0.177917	-0.220940	0.503500
O	-3.883582	-2.535678	0.558340
C	2.352543	1.476138	-0.341371
C	2.767134	0.124697	0.156167
C	1.699148	0.227992	-0.914896
C	1.587552	2.382819	0.591036
C	3.255925	2.233337	-1.284426
C	4.066257	-0.485127	-0.190368
C	0.305266	-0.125976	-0.601754
C	4.913754	-1.089564	0.648984
C	-1.783626	-0.656526	-1.640701
C	6.202367	-1.669188	0.146499
C	4.696284	-1.249143	2.122483
C	-2.120170	-2.009980	-1.023324
C	-2.603990	0.343736	-0.869723
C	-3.478531	-0.261115	-0.049941
C	-3.257375	-1.707346	-0.076671
C	-2.436565	1.800359	-1.085783
C	-4.479405	0.397626	0.845227
C	-3.811214	0.945355	2.071740
C	-3.776562	2.231623	2.397330
H	2.380329	-0.115896	1.140584
H	2.006801	-0.014379	-1.926050
H	0.895899	3.021252	0.037029
H	1.020198	1.846116	1.348163
H	2.287377	3.037307	1.114019
H	2.687802	2.989078	-1.829655
H	4.040743	2.748628	-0.727271
H	3.736524	1.590570	-2.020486
H	4.350114	-0.433255	-1.237514
H	-2.098869	-0.626166	-2.685671
H	6.259216	-2.740073	0.358427
H	6.325865	-1.531528	-0.927514
H	7.059412	-1.211178	0.647018
H	4.725966	-2.305100	2.402641
H	5.500886	-0.762719	2.679751
H	3.754475	-0.836924	2.478360
H	-1.286900	-2.451064	-0.473973
H	-2.431235	-2.742302	-1.769200
H	-3.349978	2.349946	-0.861811
H	-2.139186	2.020873	-2.111091
H	-1.654351	2.194618	-0.430298
H	-4.994811	1.200659	0.313857
H	-5.239397	-0.333297	1.134149
H	-3.315710	0.218069	2.708325
H	-3.268697	2.574614	3.289574
H	-4.255442	2.988339	1.786329

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	1.429303
O1	C10	1.335961
O2	C10	1.209988
O3	C18	1.217172
C4	C5	1.498607
C4	C7	1.508862
C4	C6	1.521093
C4	C8	1.509570
C5	H23	1.084703
C5	C6	1.516061
C5	C9	1.476378
C6	H24	1.084355
C6	C10	1.471821
C7	H25	1.092202
C7	H27	1.091614
C7	H26	1.087742
C8	H29	1.091735
C8	H28	1.091413
C8	H30	1.088995
C9	H31	1.086177
C9	C11	1.337201
C11	C14	1.497985
C11	C13	1.499660
C12	C15	1.525206
C12	H32	1.091908
C12	C16	1.505964
C13	H35	1.093078
C13	H34	1.089819
C13	H33	1.093133
C14	H36	1.092893
C14	H38	1.087923
C14	H37	1.092950
C15	H39	1.091183
C15	H40	1.090591
C15	C18	1.510290
C16	C19	1.482047
C16	C17	1.342650
C17	C18	1.463287
C17	C20	1.495665
C19	H43	1.094056
C19	H42	1.090100
C19	H41	1.089281
C20	H44	1.092181
C20	C21	1.500273
C20	H45	1.093303
C21	H46	1.086144
C21	C22	1.327289
C22	H47	1.082437
C22	H48	1.084097

Solvation input


CPCM Dielectric	-0.03843771Eh
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	-965.41624409	Eh
Nuclear Repulsion	1826.39294646	Eh
Electronic Energy	-2791.80919055	Eh
One Electron Energy	-4939.60999703	Eh
Two Electron Energy	2147.80080648	Eh
Potential Energy	-1926.41789052	Eh
Kinetic Energy	961.00164643	Eh
Virial Ratio	2.00459375
Dispersion correction	-0.023622518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.41840	-19.81178	1.60662
y	11.98245	-10.13090	1.85155
z	3.77072	-5.71397	-1.94326
μ [Debye]			7.95129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41624409	Eh
Final Single Point Energy	-965.43986661
CPCM Dielectric	-0.03843771	Eh
Nuclear Repulsion	1826.39294646	Eh
Dispersion correction	-0.023622518	Eh

Report data

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