Bioallethrin_CONF76_water

Title:	Bioallethrin_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454092
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_CONF76_water
O	-0.400591	0.077197	0.982428
O	0.467708	-1.976244	1.222593
O	-4.781415	1.472014	0.844185
C	3.045102	-0.345378	2.011064
C	3.153880	-0.808422	0.601081
C	1.902819	-0.069436	1.040878
C	3.813923	0.880005	2.443153
C	2.894156	-1.368988	3.108733
C	4.079275	-0.179797	-0.377191
C	0.618016	-0.781368	1.098785
C	3.807499	0.015908	-1.670065
C	-1.746217	-0.408133	0.975353
C	2.503172	-0.358807	-2.303987
C	4.805978	0.645356	-2.592394
C	-2.666509	0.599827	1.647919
C	-2.261372	-0.521174	-0.437822
C	-3.422405	0.133932	-0.598364
C	-3.771993	0.823618	0.646033
C	-1.522993	-1.294976	-1.462145
C	-4.259638	0.221687	-1.827644
C	-3.793843	1.235337	-2.832026
C	-2.691050	1.970911	-2.764193
H	3.000443	-1.877640	0.471521
H	1.825679	0.962491	0.719015
H	4.837590	0.616005	2.716212
H	3.861809	1.640264	1.663410
H	3.346132	1.333797	3.318651
H	2.283744	-0.983832	3.927352
H	2.453738	-2.302614	2.767241
H	3.877568	-1.606591	3.518303
H	5.053919	0.120000	-0.001973
H	-1.795407	-1.381464	1.468079
H	2.672222	-0.950145	-3.206956
H	1.956991	0.534092	-2.619989
H	1.853751	-0.934188	-1.647085
H	5.718719	0.937380	-2.073690
H	4.388484	1.535055	-3.070754
H	5.079107	-0.038582	-3.399664
H	-2.154151	1.547141	1.831434
H	-3.063470	0.253188	2.602102
H	-1.287409	-2.297065	-1.101070
H	-2.083297	-1.383831	-2.390638
H	-0.571150	-0.810855	-1.694701
H	-5.291654	0.455654	-1.551598
H	-4.310963	-0.753968	-2.320812
H	-4.444831	1.344638	-3.693794
H	-2.444333	2.670909	-3.551800
H	-1.998074	1.913370	-1.933614

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	1.337248
O1	C12	1.430491
O2	C10	1.210640
O3	C18	1.215983
C4	C6	1.523882
C4	C5	1.488051
C4	C8	1.508456
C4	C7	1.509752
C5	C6	1.518116
C5	C9	1.486116
C5	H23	1.087914
C6	H24	1.083706
C6	C10	1.470007
C7	H26	1.090085
C7	H27	1.091445
C7	H25	1.091857
C8	H30	1.091468
C8	H28	1.091368
C8	H29	1.087310
C9	C11	1.335547
C9	H31	1.086553
C11	C14	1.497951
C11	C13	1.497844
C12	C16	1.508385
C12	H32	1.092049
C12	C15	1.521600
C13	H33	1.092525
C13	H35	1.088270
C13	H34	1.093362
C14	H36	1.089692
C14	H38	1.092728
C14	H37	1.093021
C15	H40	1.090047
C15	H39	1.092516
C15	C18	1.508626
C16	C19	1.480949
C16	C17	1.342734
C17	C20	1.489896
C17	C18	1.465061
C19	H43	1.092914
C19	H41	1.090897
C19	H42	1.088088
C20	H44	1.093617
C20	C21	1.501078
C20	H45	1.094418
C21	C22	1.327337
C21	H46	1.085530
C22	H47	1.082216
C22	H48	1.083230

Solvation input


CPCM Dielectric	-0.03480885Eh
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	-965.41723768	Eh
Nuclear Repulsion	1828.98117574	Eh
Electronic Energy	-2794.39841341	Eh
One Electron Energy	-4943.93134741	Eh
Two Electron Energy	2149.53293400	Eh
Potential Energy	-1926.42104193	Eh
Kinetic Energy	961.00380425	Eh
Virial Ratio	2.00459252
Dispersion correction	-0.024232870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17277	-19.34651	1.82626
y	0.63252	-0.97294	-0.34042
z	-8.62989	7.74362	-0.88628
μ [Debye]			5.23178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41723768	Eh
Final Single Point Energy	-965.44147055
CPCM Dielectric	-0.03480885	Eh
Nuclear Repulsion	1828.98117574	Eh
Dispersion correction	-0.024232870	Eh

Report data

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