Bioallethrin_S_CONF156_water

Title:	Bioallethrin_S_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454245
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_CONF156_water
O	-0.283922	0.015491	-0.932795
O	0.538258	1.974142	-0.215016
O	-4.763470	-1.205994	-1.162417
C	3.048979	1.037461	-1.883080
C	3.277051	0.840132	-0.426512
C	2.010792	0.287143	-1.056799
C	2.759337	2.423134	-2.403876
C	3.816183	0.185656	-2.864793
C	4.305228	-0.090115	0.108119
C	0.713255	0.873609	-0.688861
C	4.185525	-0.777964	1.246664
C	-1.625188	0.380747	-0.599511
C	5.275986	-1.680175	1.736497
C	2.968969	-0.719895	2.118045
C	-2.603355	-0.192521	-1.613477
C	-2.036703	-0.222637	0.720265
C	-3.208338	-0.871660	0.621446
C	-3.683343	-0.815855	-0.763313
C	-1.231772	-0.004285	1.944190
C	-4.001020	-1.504005	1.712732
C	-4.872156	-0.550688	2.478775
C	-4.918948	0.767947	2.333628
H	3.102179	1.727796	0.176840
H	1.987125	-0.783384	-1.224185
H	2.110390	2.384587	-3.280064
H	2.293083	3.070613	-1.665708
H	3.692713	2.899078	-2.708784
H	3.280553	0.117651	-3.813071
H	4.793886	0.626211	-3.069501
H	3.977277	-0.829871	-2.503511
H	5.222975	-0.190305	-0.464549
H	-1.712804	1.467819	-0.545329
H	4.908234	-2.701227	1.866251
H	6.124280	-1.710256	1.053171
H	5.640717	-1.358262	2.715149
H	2.230108	0.005108	1.781330
H	2.482984	-1.698086	2.165253
H	3.243649	-0.464611	3.144414
H	-2.135918	-0.976776	-2.214177
H	-3.007387	0.552223	-2.298266
H	-1.668665	-0.488834	2.813954
H	-1.147113	1.063101	2.154994
H	-0.214827	-0.382121	1.822891
H	-4.631123	-2.296130	1.299129
H	-3.336448	-2.008287	2.420328
H	-5.508646	-1.020329	3.221929
H	-5.578256	1.369175	2.945363
H	-4.310889	1.299541	1.611595

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	1.429505
O1	C10	1.337996
O2	C10	1.210919
O3	C18	1.215799
C4	C7	1.508380
C4	C5	1.487463
C4	C6	1.524319
C4	C8	1.509283
C5	H23	1.087456
C5	C6	1.518707
C5	C9	1.486048
C6	H24	1.083793
C6	C10	1.470688
C7	H26	1.086975
C7	H27	1.091184
C7	H25	1.091019
C8	H29	1.091740
C8	H28	1.091217
C8	H30	1.089849
C9	H31	1.086391
C9	C11	1.335571
C11	C13	1.497674
C11	C14	1.497560
C12	C15	1.521044
C12	H32	1.091942
C12	C16	1.508385
C13	H35	1.092894
C13	H33	1.092989
C13	H34	1.089698
C14	H36	1.088541
C14	H38	1.092727
C14	H37	1.093283
C15	H40	1.089413
C15	H39	1.092883
C15	C18	1.509204
C16	C17	1.343028
C16	C19	1.481075
C17	C20	1.489668
C17	C18	1.465026
C19	H42	1.091292
C19	H43	1.091628
C19	H41	1.087268
C20	H45	1.093914
C20	C21	1.501504
C20	H44	1.093416
C21	H46	1.085339
C21	C22	1.327424
C22	H48	1.083356
C22	H47	1.081842

Solvation input


CPCM Dielectric	-0.03564529Eh
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	-965.41734447	Eh
Nuclear Repulsion	1813.29164729	Eh
Electronic Energy	-2778.70899176	Eh
One Electron Energy	-4912.57867296	Eh
Two Electron Energy	2133.86968119	Eh
Potential Energy	-1926.42361156	Eh
Kinetic Energy	961.00626709	Eh
Virial Ratio	2.00459006
Dispersion correction	-0.023883160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41458	-18.23440	2.18018
y	-0.66513	0.17889	-0.48624
z	6.65690	-5.88689	0.77000
μ [Debye]			6.00560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41734447	Eh
Final Single Point Energy	-965.44122763
CPCM Dielectric	-0.03564529	Eh
Nuclear Repulsion	1813.29164729	Eh
Dispersion correction	-0.023883160	Eh

Report data

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