Bioallethrin_CONF130_water

Title:	Bioallethrin_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454019
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_CONF130_water
O	-0.168209	0.382053	1.529676
O	-0.088444	-0.038287	-0.667974
O	-3.615459	2.568216	-0.845267
C	2.386663	-1.780566	0.257804
C	2.828995	-0.540580	-0.435755
C	1.832844	-0.431586	0.702940
C	3.318573	-2.441358	1.244451
C	1.506119	-2.761627	-0.475798
C	4.193442	0.025920	-0.278411
C	0.450215	-0.023639	0.416121
C	4.487216	1.325065	-0.376938
C	-1.527950	0.815970	1.465805
C	3.458339	2.382552	-0.633472
C	5.890977	1.823801	-0.223905
C	-1.788870	2.098118	0.681880
C	-2.469236	-0.202818	0.879398
C	-3.340850	0.361104	0.027408
C	-3.009486	1.775631	-0.148092
C	-2.403014	-1.626353	1.286339
C	-4.442413	-0.320397	-0.721097
C	-3.893081	-1.064121	-1.902581
C	-3.952912	-2.381484	-2.054447
H	2.378340	-0.390279	-1.413983
H	2.219914	-0.075698	1.650731
H	2.753649	-3.040395	1.960598
H	4.009547	-3.110887	0.728442
H	3.910466	-1.722465	1.810596
H	0.836667	-3.279212	0.214353
H	0.900351	-2.298958	-1.252018
H	2.127654	-3.518787	-0.957631
H	5.001197	-0.675709	-0.090269
H	-1.786330	0.955609	2.517602
H	3.406365	3.079054	0.207521
H	2.458946	1.983381	-0.798159
H	3.728907	2.978907	-1.508225
H	6.593271	1.017142	-0.015032
H	5.959396	2.551738	0.588492
H	6.224923	2.339402	-1.127862
H	-0.960964	2.378308	0.028383
H	-1.983804	2.952431	1.331000
H	-3.362866	-2.126721	1.166556
H	-1.679454	-2.165199	0.667823
H	-2.081726	-1.732092	2.322600
H	-5.165781	0.426917	-1.057743
H	-4.977955	-1.009789	-0.064898
H	-3.401058	-0.459720	-2.659022
H	-3.527414	-2.870018	-2.921577
H	-4.431829	-3.019318	-1.320401

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	1.336802
O1	C12	1.428726
O2	C10	1.210632
O3	C18	1.217147
C4	C7	1.509495
C4	C6	1.524667
C4	C5	1.488035
C4	C8	1.508645
C5	H23	1.087479
C5	C6	1.516846
C5	C9	1.485730
C6	H24	1.083876
C6	C10	1.469813
C7	H27	1.089800
C7	H26	1.091778
C7	H25	1.091261
C8	H28	1.091956
C8	H30	1.091678
C8	H29	1.087904
C9	C11	1.335585
C9	H31	1.086347
C11	C13	1.497557
C11	C14	1.497565
C12	H32	1.092033
C12	C15	1.525294
C12	C16	1.505929
C13	H35	1.092721
C13	H34	1.088690
C13	H33	1.093200
C14	H37	1.092960
C14	H36	1.089745
C14	H38	1.092933
C15	H40	1.090508
C15	H39	1.091326
C15	C18	1.510879
C16	C19	1.482039
C16	C17	1.342984
C17	C18	1.463383
C17	C20	1.496043
C19	H43	1.090066
C19	H42	1.093826
C19	H41	1.089051
C20	H45	1.092091
C20	C21	1.500265
C20	H44	1.093193
C21	H46	1.086089
C21	C22	1.327437
C22	H48	1.083982
C22	H47	1.082418

Solvation input


CPCM Dielectric	-0.03715149Eh
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	-965.41464239	Eh
Nuclear Repulsion	1847.49305594	Eh
Electronic Energy	-2812.90769833	Eh
One Electron Energy	-4981.78838558	Eh
Two Electron Energy	2168.88068724	Eh
Potential Energy	-1926.42064035	Eh
Kinetic Energy	961.00599795	Eh
Virial Ratio	2.00458753
Dispersion correction	-0.024557785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.93349	-16.39234	1.54116
y	-10.12289	8.66867	-1.45422
z	0.26561	1.96217	2.22778
μ [Debye]			7.81491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41464239	Eh
Final Single Point Energy	-965.43920018
CPCM Dielectric	-0.03715149	Eh
Nuclear Repulsion	1847.49305594	Eh
Dispersion correction	-0.024557785	Eh

Report data

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