Bioallethrin_S_CONF217_water

Title:	Bioallethrin_S_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454263
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_CONF217_water
O	-0.406648	-0.151919	-1.466707
O	0.017699	-0.467164	0.707303
O	-4.186562	-2.214088	0.550425
C	2.606370	1.141236	-0.145543
C	2.934755	-0.292805	0.133986
C	1.803535	0.026813	-0.807659
C	2.004511	1.980412	0.953658
C	3.506117	1.926678	-1.066087
C	4.159821	-0.943677	-0.396806
C	0.409491	-0.231183	-0.412883
C	5.322477	-1.005792	0.257388
C	-1.815503	-0.289093	-1.282481
C	6.512490	-1.701535	-0.327759
C	5.537513	-0.393475	1.606803
C	-2.317626	-1.677405	-0.903517
C	-2.402206	0.636656	-0.249425
C	-3.323351	0.011818	0.501425
C	-3.392479	-1.397625	0.119751
C	-2.015370	2.068359	-0.188767
C	-4.210865	0.606572	1.539191
C	-5.539910	1.075171	1.022180
C	-5.938564	1.074179	-0.243873
H	2.616799	-0.633662	1.115685
H	2.004173	-0.099595	-1.866292
H	2.801621	2.503810	1.485335
H	1.332687	2.739497	0.547544
H	1.453991	1.398114	1.689562
H	2.967334	2.770121	-1.501966
H	4.357411	2.327399	-0.511536
H	3.898583	1.323182	-1.884034
H	4.091993	-1.399039	-1.380613
H	-2.216283	-0.001134	-2.257143
H	6.853091	-2.511060	0.322776
H	6.300189	-2.124568	-1.309394
H	7.356050	-1.014089	-0.430187
H	6.363410	0.321638	1.575637
H	4.660900	0.129264	1.986089
H	5.819086	-1.154332	2.339333
H	-1.541415	-2.297223	-0.450241
H	-2.717191	-2.232231	-1.752322
H	-1.630713	2.423569	-1.144177
H	-1.227173	2.219609	0.553472
H	-2.857164	2.696695	0.100216
H	-4.386459	-0.121999	2.336374
H	-3.711102	1.447520	2.028288
H	-6.215159	1.451020	1.784736
H	-6.918505	1.443734	-0.516774
H	-5.313763	0.716326	-1.053739

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	C10	1.335257
O1	C12	1.427455
O2	C10	1.209961
O3	C18	1.217645
C4	C7	1.508209
C4	C8	1.507934
C4	C6	1.524756
C4	C5	1.497480
C5	H23	1.086744
C5	C9	1.485315
C5	C6	1.506157
C6	H24	1.084868
C6	C10	1.471655
C7	H26	1.092010
C7	H25	1.091792
C7	H27	1.087979
C8	H29	1.092156
C8	H30	1.089621
C8	H28	1.091638
C9	H31	1.086200
C9	C11	1.335514
C11	C14	1.497362
C11	C13	1.497527
C12	C15	1.524189
C12	H32	1.092479
C12	C16	1.506133
C13	H34	1.089787
C13	H35	1.093008
C13	H33	1.092948
C14	H38	1.093063
C14	H36	1.092915
C14	H37	1.088836
C15	H40	1.089933
C15	H39	1.091850
C15	C18	1.510186
C16	C19	1.484283
C16	C17	1.342649
C17	C20	1.489420
C17	C18	1.461842
C19	H43	1.089465
C19	H42	1.093183
C19	H41	1.089469
C20	H45	1.093697
C20	C21	1.501082
C20	H44	1.094143
C21	H46	1.085687
C21	C22	1.327334
C22	H48	1.083660
C22	H47	1.082280

Solvation input


CPCM Dielectric	-0.03920236Eh
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	-965.41451301	Eh
Nuclear Repulsion	1815.97261348	Eh
Electronic Energy	-2781.38712649	Eh
One Electron Energy	-4918.52976315	Eh
Two Electron Energy	2137.14263666	Eh
Potential Energy	-1926.42803933	Eh
Kinetic Energy	961.01352631	Eh
Virial Ratio	2.00457953
Dispersion correction	-0.024512561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80286	-20.70019	2.10267
y	11.63959	-9.38979	2.24980
z	1.70851	-2.97582	-1.26732
μ [Debye]			8.46421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41451301	Eh
Final Single Point Energy	-965.43902557
CPCM Dielectric	-0.03920236	Eh
Nuclear Repulsion	1815.97261348	Eh
Dispersion correction	-0.024512561	Eh

Report data

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