Bioallethrin_S_CONF2_water

Title:	Bioallethrin_S_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454257
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_CONF2_water
O	-0.374075	-0.366649	-1.676359
O	-0.119610	-0.117595	0.532924
O	-3.957371	-2.300947	0.738701
C	2.382436	1.539415	-0.444288
C	2.811265	0.220837	0.121089
C	1.728256	0.258263	-0.940449
C	1.627978	2.490066	0.452486
C	3.263272	2.248609	-1.444232
C	4.107910	-0.412195	-0.186899
C	0.342606	-0.087233	-0.584838
C	4.876810	-1.047208	0.703095
C	-1.765794	-0.667727	-1.559565
C	6.166583	-1.690874	0.295708
C	4.511592	-1.193768	2.156005
C	-2.126504	-1.949631	-0.815588
C	-2.585195	0.415021	-0.904386
C	-3.502961	-0.101183	-0.070550
C	-3.294051	-1.545359	0.053305
C	-2.381808	1.837934	-1.262414
C	-4.585900	0.605260	0.670438
C	-4.219698	1.055804	2.054382
C	-3.018510	0.989700	2.614840
H	2.433840	0.030708	1.120388
H	2.021448	-0.038151	-1.941333
H	0.914584	3.088696	-0.118142
H	1.086974	1.990683	1.253086
H	2.332253	3.180434	0.920567
H	3.735740	1.569112	-2.152146
H	2.678785	2.967951	-2.020618
H	4.053454	2.801458	-0.932533
H	4.443074	-0.365166	-1.218582
H	-2.081629	-0.738251	-2.602642
H	7.009292	-1.255131	0.838631
H	6.164401	-2.756570	0.539883
H	6.361932	-1.589686	-0.771654
H	3.778710	-1.990865	2.304994
H	5.385659	-1.453032	2.753781
H	4.086792	-0.283307	2.579136
H	-1.313963	-2.334285	-0.197908
H	-2.420161	-2.753413	-1.491802
H	-2.297127	1.961677	-2.343238
H	-1.452321	2.215915	-0.828281
H	-3.190132	2.470190	-0.900168
H	-4.926782	1.476128	0.102868
H	-5.461297	-0.047655	0.740750
H	-5.041720	1.481790	2.621413
H	-2.857072	1.353545	3.621482
H	-2.156383	0.581120	2.103609

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	1.428695
O1	C10	1.335336
O2	C10	1.209941
O3	C18	1.216830
C4	C5	1.497396
C4	C7	1.509022
C4	C8	1.509542
C4	C6	1.521669
C5	H23	1.084987
C5	C6	1.516961
C5	C9	1.475423
C6	H24	1.084247
C6	C10	1.471684
C7	H25	1.092202
C7	H27	1.091655
C7	H26	1.087671
C8	H30	1.091726
C8	H28	1.089075
C8	H29	1.091466
C9	C11	1.336614
C9	H31	1.085779
C11	C14	1.505261
C11	C13	1.497927
C12	C16	1.507654
C12	C15	1.525415
C12	H32	1.092124
C13	H34	1.093313
C13	H35	1.089799
C13	H33	1.093067
C14	H37	1.090205
C14	H38	1.090153
C14	H36	1.093013
C15	H39	1.090738
C15	H40	1.090672
C15	C18	1.510489
C16	C19	1.481294
C16	C17	1.343147
C17	C18	1.464455
C17	C20	1.490262
C19	H42	1.093292
C19	H41	1.091175
C19	H43	1.088282
C20	C21	1.500798
C20	H44	1.093959
C20	H45	1.094332
C21	C22	1.327153
C21	H46	1.085683
C22	H47	1.082485
C22	H48	1.082385

Solvation input


CPCM Dielectric	-0.03895877Eh
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	-965.41590719	Eh
Nuclear Repulsion	1836.12676951	Eh
Electronic Energy	-2801.54267669	Eh
One Electron Energy	-4959.14631581	Eh
Two Electron Energy	2157.60363912	Eh
Potential Energy	-1926.41066685	Eh
Kinetic Energy	960.99475966	Eh
Virial Ratio	2.00460059
Dispersion correction	-0.024173742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.42968	-19.97092	1.45876
y	10.58819	-8.81905	1.76914
z	3.04694	-5.20700	-2.16006
μ [Debye]			8.00716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41590719	Eh
Final Single Point Energy	-965.44008093
CPCM Dielectric	-0.03895877	Eh
Nuclear Repulsion	1836.12676951	Eh
Dispersion correction	-0.024173742	Eh

Report data

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