Bioallethrin_S_CONF203_water

Title:	Bioallethrin_S_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454258
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_CONF203_water
O	-0.339071	0.063978	-0.975862
O	0.645140	1.903486	-0.155681
O	-4.893122	-0.841531	-1.090033
C	3.063613	0.932624	-1.908211
C	3.274147	0.561454	-0.479167
C	1.964933	0.185010	-1.169075
C	2.900810	2.390624	-2.262736
C	3.753938	0.146245	-2.997319
C	4.209531	-0.491564	-0.033002
C	0.725037	0.831286	-0.712764
C	4.525594	-0.749631	1.240466
C	-1.634756	0.494152	-0.549315
C	5.525197	-1.809900	1.590006
C	3.944329	-0.021122	2.415430
C	-2.694763	0.079183	-1.557791
C	-2.032555	-0.186126	0.738141
C	-3.252192	-0.740732	0.643677
C	-3.776609	-0.545070	-0.711016
C	-1.155256	-0.128530	1.931521
C	-4.068562	-1.391845	1.713927
C	-4.934152	-0.372831	2.397058
C	-6.258056	-0.329437	2.317364
H	3.162109	1.394771	0.206458
H	1.852522	-0.854818	-1.453356
H	2.239309	2.511804	-3.122498
H	2.509580	2.992336	-1.446123
H	3.871965	2.806953	-2.536565
H	3.246447	0.298550	-3.951255
H	4.785819	0.482340	-3.116010
H	3.770488	-0.925889	-2.805455
H	4.680165	-1.092519	-0.804937
H	-1.637923	1.576379	-0.404260
H	6.344665	-1.394118	2.182281
H	5.069056	-2.590369	2.204343
H	5.953964	-2.281674	0.706200
H	3.035902	0.531055	2.179530
H	3.703880	-0.722744	3.216944
H	4.666122	0.686631	2.832797
H	-2.311464	-0.674108	-2.250540
H	-3.077895	0.909034	-2.150996
H	-1.577377	-0.665995	2.777979
H	-0.993555	0.908521	2.233375
H	-0.171290	-0.552966	1.720653
H	-4.687599	-2.179578	1.280067
H	-3.411348	-1.866867	2.445828
H	-4.405707	0.381405	2.973340
H	-6.827564	0.437196	2.827216
H	-6.821867	-1.060276	1.749413

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	1.430312
O1	C10	1.338024
O2	C10	1.210924
O3	C18	1.215790
C4	C6	1.520640
C4	C5	1.491395
C4	C7	1.509290
C4	C8	1.510330
C5	C6	1.526999
C5	H23	1.084920
C5	C9	1.477448
C6	H24	1.083833
C6	C10	1.470794
C7	H25	1.091540
C7	H27	1.091538
C7	H26	1.087187
C8	H30	1.089292
C8	H28	1.091209
C8	H29	1.091708
C9	C11	1.337242
C9	H31	1.085600
C11	C14	1.499712
C11	C13	1.498518
C12	C16	1.509492
C12	H32	1.091909
C12	C15	1.520802
C13	H34	1.092981
C13	H33	1.093248
C13	H35	1.089736
C14	H37	1.092023
C14	H38	1.093661
C14	H36	1.088939
C15	H40	1.089649
C15	C18	1.509010
C15	H39	1.092825
C16	C19	1.482271
C16	C17	1.343140
C17	C18	1.465773
C17	C20	1.495274
C19	H42	1.092125
C19	H43	1.092154
C19	H41	1.087909
C20	H44	1.091771
C20	C21	1.501434
C20	H45	1.092362
C21	C22	1.327010
C21	H46	1.086383
C22	H48	1.083779
C22	H47	1.082596

Solvation input


CPCM Dielectric	-0.03615292Eh
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	-965.41763853	Eh
Nuclear Repulsion	1783.28013991	Eh
Electronic Energy	-2748.69777844	Eh
One Electron Energy	-4852.71534920	Eh
Two Electron Energy	2104.01757077	Eh
Potential Energy	-1926.40594771	Eh
Kinetic Energy	960.98830918	Eh
Virial Ratio	2.00460914
Dispersion correction	-0.022214135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.57985	-19.22666	2.35318
y	-1.13606	0.75084	-0.38522
z	6.72945	-6.07413	0.65532
μ [Debye]			6.28566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41763853	Eh
Final Single Point Energy	-965.43985266
CPCM Dielectric	-0.03615292	Eh
Nuclear Repulsion	1783.28013991	Eh
Dispersion correction	-0.022214135	Eh

Report data

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