Bioallethrin_S_CONF214_water

Title:	Bioallethrin_S_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454262
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_CONF214_water
O	-0.348277	-0.037436	-1.454634
O	0.131096	-0.215819	0.724351
O	-3.881307	-2.303473	0.753817
C	2.628970	1.463370	-0.375178
C	3.025330	0.098729	0.106006
C	1.869749	0.238887	-0.861431
C	1.992205	2.410007	0.611787
C	3.466934	2.169942	-1.412138
C	4.256802	-0.581999	-0.340083
C	0.491222	-0.032889	-0.415877
C	5.109486	-1.270622	0.426273
C	-1.742045	-0.268798	-1.245624
C	6.313189	-1.933019	-0.174695
C	4.971304	-1.465971	1.905311
C	-2.127147	-1.675201	-0.801333
C	-2.392720	0.653998	-0.246740
C	-3.237585	-0.010859	0.557577
C	-3.184565	-1.441196	0.251123
C	-2.148942	2.115096	-0.296539
C	-4.160633	0.547857	1.584309
C	-5.529845	0.882668	1.067407
C	-5.931719	0.824642	-0.196328
H	2.719455	-0.106713	1.126086
H	2.064929	-0.027078	-1.894729
H	2.763812	3.027279	1.075662
H	1.291285	3.082484	0.112818
H	1.460980	1.900663	1.413503
H	4.309686	2.678884	-0.940107
H	3.866295	1.495159	-2.167820
H	2.872766	2.926077	-1.928324
H	4.475246	-0.521622	-1.402451
H	-2.171041	-0.055559	-2.227250
H	6.307648	-3.008007	0.024007
H	6.367666	-1.790788	-1.253796
H	7.235336	-1.544545	0.265111
H	4.809565	-2.521719	2.139864
H	5.893961	-1.177933	2.415255
H	4.157752	-0.898845	2.353173
H	-1.293707	-2.227170	-0.362558
H	-2.518682	-2.282319	-1.617728
H	-1.155733	2.361099	0.088367
H	-2.877676	2.672601	0.288252
H	-2.183935	2.475350	-1.326200
H	-4.265201	-0.162174	2.409929
H	-3.730176	1.446023	2.035995
H	-6.232639	1.209674	1.827372
H	-6.941831	1.100973	-0.469661
H	-5.280104	0.513711	-1.004366

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	1.428217
O1	C10	1.335588
O2	C10	1.209659
O3	C18	1.217240
C4	C6	1.520598
C4	C5	1.500295
C4	C7	1.508539
C4	C8	1.508878
C5	H23	1.084587
C5	C6	1.513587
C5	C9	1.476113
C6	H24	1.084683
C6	C10	1.474014
C7	H26	1.092009
C7	H27	1.088292
C7	H25	1.091596
C8	H28	1.091818
C8	H29	1.088980
C8	H30	1.091432
C9	H31	1.086273
C9	C11	1.337375
C11	C14	1.498269
C11	C13	1.499611
C12	C15	1.524358
C12	H32	1.092290
C12	C16	1.507548
C13	H35	1.093022
C13	H33	1.093212
C13	H34	1.089796
C14	H37	1.092842
C14	H38	1.088154
C14	H36	1.093517
C15	H39	1.091703
C15	H40	1.090134
C15	C18	1.510151
C16	C19	1.482132
C16	C17	1.342668
C17	C18	1.463759
C17	C20	1.489416
C19	H41	1.093222
C19	H43	1.091425
C19	H42	1.088047
C20	H45	1.093625
C20	C21	1.501342
C20	H44	1.093950
C21	H46	1.085541
C21	C22	1.327364
C22	H48	1.083608
C22	H47	1.082310

Solvation input


CPCM Dielectric	-0.04038817Eh
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	-965.41651429	Eh
Nuclear Repulsion	1812.10693913	Eh
Electronic Energy	-2777.52345343	Eh
One Electron Energy	-4910.82593638	Eh
Two Electron Energy	2133.30248296	Eh
Potential Energy	-1926.41035004	Eh
Kinetic Energy	960.99383575	Eh
Virial Ratio	2.00460219
Dispersion correction	-0.023555897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47740	-18.76733	1.71007
y	9.67485	-7.55542	2.11943
z	0.67027	-2.18531	-1.51504
μ [Debye]			7.92115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41651429	Eh
Final Single Point Energy	-965.44007019
CPCM Dielectric	-0.04038817	Eh
Nuclear Repulsion	1812.10693913	Eh
Dispersion correction	-0.023555897	Eh

Report data

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