Bioallethrin_S_CONF140_water

Title:	Bioallethrin_S_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454242
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_CONF140_water
O	-0.525612	-0.052372	-1.030455
O	0.486774	1.947090	-0.994071
O	-5.039491	-1.024402	-0.980190
C	2.976732	0.302241	-1.956043
C	3.059133	0.533906	-0.484773
C	1.785959	-0.060261	-1.083890
C	2.928234	1.499086	-2.874083
C	3.695559	-0.873755	-2.574222
C	3.898646	-0.272101	0.423261
C	0.552451	0.738807	-1.035882
C	4.157964	0.016762	1.702923
C	-1.827016	0.532023	-0.911161
C	5.063836	-0.854182	2.518867
C	3.601429	1.200299	2.434433
C	-2.844117	-0.280537	-1.698036
C	-2.302432	0.468449	0.519066
C	-3.517909	-0.094115	0.613086
C	-3.958925	-0.534268	-0.713169
C	-1.474566	1.004229	1.625222
C	-4.328964	-0.319629	1.841245
C	-3.985241	-1.580037	2.582015
C	-3.001417	-2.423066	2.292748
H	2.943889	1.574720	-0.201121
H	1.639108	-1.124000	-0.937288
H	3.939207	1.734843	-3.211490
H	2.328544	1.288787	-3.761526
H	2.529872	2.391935	-2.398636
H	3.634482	-1.778134	-1.970162
H	3.264495	-1.105505	-3.549596
H	4.751253	-0.641631	-2.726402
H	4.347720	-1.169534	0.009156
H	-1.801905	1.569501	-1.250248
H	5.896673	-0.276399	2.928072
H	4.532848	-1.277018	3.375585
H	5.478400	-1.677406	1.937541
H	4.383466	1.937195	2.632265
H	2.795908	1.704300	1.905120
H	3.214001	0.896754	3.408929
H	-2.427001	-1.239904	-2.013633
H	-3.208933	0.227856	-2.590379
H	-1.989827	0.956141	2.582363
H	-1.194756	2.041732	1.433974
H	-0.544789	0.438293	1.720439
H	-4.225050	0.525106	2.528503
H	-5.391098	-0.346728	1.581532
H	-4.621953	-1.789013	3.435993
H	-2.833844	-3.305018	2.897247
H	-2.329462	-2.275258	1.455778

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	1.337241
O1	C12	1.431573
O2	C10	1.210789
O3	C18	1.216205
C4	C5	1.491675
C4	C7	1.509168
C4	C6	1.519868
C4	C8	1.510571
C5	H23	1.084912
C5	C6	1.527399
C5	C9	1.476128
C6	H24	1.083789
C6	C10	1.470495
C7	H25	1.091555
C7	H27	1.087162
C7	H26	1.091517
C8	H28	1.089275
C8	H30	1.091572
C8	H29	1.091274
C9	C11	1.337244
C9	H31	1.085604
C11	C14	1.498532
C11	C13	1.498303
C12	C16	1.508513
C12	H32	1.091774
C12	C15	1.521158
C13	H33	1.093115
C13	H35	1.089725
C13	H34	1.093025
C14	H38	1.091734
C14	H36	1.092582
C14	H37	1.087683
C15	H39	1.092690
C15	C18	1.509019
C15	H40	1.089876
C16	C19	1.481892
C16	C17	1.342648
C17	C18	1.465327
C17	C20	1.488973
C19	H42	1.091459
C19	H43	1.092628
C19	H41	1.088083
C20	H45	1.093761
C20	C21	1.501837
C20	H44	1.093937
C21	C22	1.327510
C21	H46	1.085519
C22	H47	1.082284
C22	H48	1.083462

Solvation input


CPCM Dielectric	-0.03535868Eh
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	-965.41812823	Eh
Nuclear Repulsion	1807.03686378	Eh
Electronic Energy	-2772.45499201	Eh
One Electron Energy	-4900.19159836	Eh
Two Electron Energy	2127.73660635	Eh
Potential Energy	-1926.41927713	Eh
Kinetic Energy	961.00114890	Eh
Virial Ratio	2.00459623
Dispersion correction	-0.022837879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.65616	-21.62396	2.03220
y	-0.76092	0.93255	0.17163
z	8.61406	-7.71317	0.90089
μ [Debye]			5.66707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41812823	Eh
Final Single Point Energy	-965.44096611
CPCM Dielectric	-0.03535868	Eh
Nuclear Repulsion	1807.03686378	Eh
Dispersion correction	-0.022837879	Eh

Report data

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