Bioallethrin_CONF70_water

Title:	Bioallethrin_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454089
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_CONF70_water
O	-0.454209	0.320473	1.747250
O	-0.256019	0.368700	-0.481021
O	-4.074826	2.482539	-0.356211
C	2.384638	-1.212441	0.262748
C	2.698471	0.179955	-0.189083
C	1.667002	-0.024072	0.890687
C	3.374464	-1.920786	1.152818
C	1.657552	-2.141534	-0.676360
C	3.979055	0.849357	0.153825
C	0.245802	0.241398	0.612501
C	5.064537	0.847470	-0.623591
C	-1.861688	0.563686	1.694094
C	5.129265	0.143542	-1.943985
C	6.316657	1.561665	-0.216126
C	-2.281797	1.938765	1.185203
C	-2.625733	-0.419737	0.847344
C	-3.538432	0.194323	0.076914
C	-3.400630	1.644331	0.213577
C	-2.375224	-1.877976	0.947031
C	-4.505769	-0.454398	-0.862017
C	-3.814238	-0.883095	-2.122786
C	-3.705163	-2.142422	-2.527749
H	2.284364	0.432977	-1.161321
H	1.975507	0.202978	1.905557
H	2.887428	-2.723531	1.709133
H	4.168940	-2.368080	0.551585
H	3.842334	-1.251678	1.874080
H	1.033818	-1.621016	-1.400016
H	2.384104	-2.730474	-1.239497
H	1.026134	-2.842307	-0.125861
H	4.023043	1.371212	1.105515
H	-2.168588	0.431808	2.733726
H	5.326317	0.851605	-2.753069
H	4.217270	-0.399280	-2.187672
H	5.955394	-0.571787	-1.955266
H	6.212280	2.053831	0.750543
H	6.594048	2.319282	-0.953406
H	7.159757	0.868922	-0.154823
H	-1.477946	2.472791	0.676144
H	-2.636961	2.588560	1.985724
H	-3.286325	-2.453733	0.784758
H	-1.658302	-2.192589	0.183049
H	-1.958161	-2.151655	1.915796
H	-5.305411	0.251533	-1.101273
H	-4.974755	-1.317937	-0.385085
H	-3.367524	-0.089055	-2.714077
H	-3.185497	-2.398231	-3.442299
H	-4.134630	-2.962803	-1.964100

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	1.429327
O1	C10	1.335636
O2	C10	1.209884
O3	C18	1.217288
C4	C7	1.507890
C4	C6	1.523657
C4	C8	1.507910
C4	C5	1.497134
C5	C9	1.485120
C5	H23	1.086624
C5	C6	1.507136
C6	H24	1.084753
C6	C10	1.472301
C7	H27	1.089416
C7	H26	1.092129
C7	H25	1.091371
C8	H30	1.092163
C8	H29	1.091719
C8	H28	1.087962
C9	H31	1.086270
C9	C11	1.335159
C11	C13	1.497713
C11	C14	1.497968
C12	H32	1.091977
C12	C15	1.525223
C12	C16	1.505945
C13	H33	1.093069
C13	H34	1.088932
C13	H35	1.092846
C14	H37	1.092937
C14	H36	1.089757
C14	H38	1.092917
C15	H39	1.091101
C15	H40	1.090509
C15	C18	1.510806
C16	C17	1.343001
C16	C19	1.482954
C17	C18	1.462939
C17	C20	1.496052
C19	H43	1.089655
C19	H42	1.093904
C19	H41	1.089924
C20	H45	1.092296
C20	C21	1.500511
C20	H44	1.093165
C21	C22	1.327327
C21	H46	1.086130
C22	H47	1.082540
C22	H48	1.084051

Solvation input


CPCM Dielectric	-0.03769580Eh
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	-965.41461264	Eh
Nuclear Repulsion	1829.22319171	Eh
Electronic Energy	-2794.63780435	Eh
One Electron Energy	-4945.27226789	Eh
Two Electron Energy	2150.63446354	Eh
Potential Energy	-1926.42405650	Eh
Kinetic Energy	961.00944386	Eh
Virial Ratio	2.00458390
Dispersion correction	-0.024464843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.20026	-21.38211	1.81814
y	-13.41732	11.39167	-2.02565
z	-4.66508	6.44109	1.77601
μ [Debye]			8.26110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41461264	Eh
Final Single Point Energy	-965.43907748
CPCM Dielectric	-0.0376958	Eh
Nuclear Repulsion	1829.22319171	Eh
Dispersion correction	-0.024464843	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License