Bioallethrin_S_CONF198_water

Title:	Bioallethrin_S_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454256
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_CONF198_water
O	-0.519992	0.056358	-0.293006
O	0.649955	-1.172750	-1.745367
O	-4.605137	-2.034844	-0.009778
C	2.732562	-1.219179	0.608968
C	3.158555	-0.190486	-0.390902
C	1.742227	-0.163414	0.136360
C	2.611821	-2.654967	0.163814
C	3.195063	-1.077781	2.038331
C	4.078336	0.918471	-0.034663
C	0.609621	-0.494732	-0.743128
C	5.384019	0.950101	-0.315358
C	-1.722049	-0.181238	-1.032448
C	6.237091	2.114253	0.086683
C	6.108652	-0.149778	-1.028239
C	-2.348868	-1.542451	-0.756518
C	-2.736221	0.823233	-0.559279
C	-3.879173	0.237182	-0.169458
C	-3.742329	-1.218736	-0.270524
C	-2.427286	2.272419	-0.582006
C	-5.112624	0.911710	0.342160
C	-4.938919	1.338486	1.770184
C	-4.988541	2.596972	2.188892
H	3.252306	-0.572755	-1.403366
H	1.524829	0.606275	0.868880
H	3.548555	-3.175485	0.372614
H	1.821503	-3.174485	0.709422
H	2.415801	-2.761318	-0.900417
H	4.208109	-1.469537	2.151221
H	3.200757	-0.042170	2.376984
H	2.545423	-1.643182	2.709021
H	3.647918	1.756091	0.506854
H	-1.529904	-0.030247	-2.098410
H	7.046012	1.794311	0.748513
H	6.714174	2.571400	-0.783890
H	5.664549	2.885431	0.601592
H	5.465869	-0.982323	-1.309542
H	6.591132	0.225679	-1.934084
H	6.908419	-0.547178	-0.397976
H	-1.811678	-2.089669	0.021664
H	-2.387960	-2.183829	-1.637235
H	-1.868983	2.538697	-1.481041
H	-1.801897	2.543860	0.272616
H	-3.326922	2.883833	-0.536279
H	-5.354180	1.778491	-0.276787
H	-5.956889	0.221296	0.265759
H	-4.750215	0.543005	2.485155
H	-4.849573	2.851226	3.231879
H	-5.170940	3.418731	1.505990

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	1.335041
O1	C12	1.431142
O2	C10	1.210710
O3	C18	1.215919
C4	C5	1.496469
C4	C8	1.508966
C4	C7	1.508054
C4	C6	1.522748
C5	C9	1.484146
C5	C6	1.511530
C5	H23	1.086279
C6	H24	1.084559
C6	C10	1.471756
C7	H25	1.091791
C7	H27	1.087346
C7	H26	1.091874
C8	H28	1.092007
C8	H30	1.091575
C8	H29	1.089591
C9	C11	1.335889
C9	H31	1.086328
C11	C13	1.498205
C11	C14	1.497674
C12	H32	1.093615
C12	C15	1.523791
C12	C16	1.503794
C13	H35	1.089794
C13	H33	1.093039
C13	H34	1.092927
C14	H37	1.092845
C14	H38	1.093062
C14	H36	1.088776
C15	H40	1.090209
C15	C18	1.510866
C15	H39	1.092514
C16	C19	1.481924
C16	C17	1.342295
C17	C18	1.465823
C17	C20	1.496042
C19	H42	1.093238
C19	H41	1.091270
C19	H43	1.088698
C20	C21	1.500521
C20	H44	1.092133
C20	H45	1.093294
C21	H46	1.086086
C21	C22	1.327240
C22	H47	1.082487
C22	H48	1.083934

Solvation input


CPCM Dielectric	-0.03559317Eh
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	-965.41846763	Eh
Nuclear Repulsion	1770.49549603	Eh
Electronic Energy	-2735.91396366	Eh
One Electron Energy	-4827.18247918	Eh
Two Electron Energy	2091.26851552	Eh
Potential Energy	-1926.41601049	Eh
Kinetic Energy	960.99754286	Eh
Virial Ratio	2.00460035
Dispersion correction	-0.022291115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.93148	-22.18230	1.74919
y	7.66122	-5.64617	2.01505
z	6.40707	-6.03009	0.37698
μ [Debye]			6.84976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41846763	Eh
Final Single Point Energy	-965.44075874
CPCM Dielectric	-0.03559317	Eh
Nuclear Repulsion	1770.49549603	Eh
Dispersion correction	-0.022291115	Eh

Report data

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