Bioallethrin_CONF129_water

Title:	Bioallethrin_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454017
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_CONF129_water
O	-0.425492	0.054063	0.946573
O	0.568697	-1.949473	1.107376
O	-4.975910	0.950610	0.952550
C	3.005520	-0.158550	2.037937
C	3.188239	-0.636227	0.641219
C	1.885225	0.045967	1.025768
C	3.697538	1.107999	2.480604
C	2.860645	-1.172028	3.145554
C	4.110502	0.007214	-0.327868
C	0.644582	-0.743047	1.038918
C	3.987086	-0.078633	-1.655205
C	-1.730356	-0.523222	0.852642
C	2.863198	-0.800839	-2.332403
C	4.985154	0.553343	-2.575856
C	-2.741108	0.298221	1.637804
C	-2.220681	-0.480858	-0.572026
C	-3.454264	0.043380	-0.655139
C	-3.884633	0.492709	0.671914
C	-1.384194	-0.999577	-1.679681
C	-4.297064	0.213657	-1.871449
C	-4.001419	1.454480	-2.663572
C	-3.027954	2.327161	-2.433161
H	3.083471	-1.711980	0.524697
H	1.761989	1.069598	0.691543
H	3.740152	1.860647	1.693579
H	3.175676	1.549851	3.331093
H	4.720987	0.896122	2.796140
H	2.459496	-2.124340	2.806313
H	3.839325	-1.371272	3.586098
H	2.214831	-0.794545	3.940448
H	4.954429	0.556760	0.079207
H	-1.706561	-1.557022	1.202779
H	3.247042	-1.616154	-2.951217
H	2.329490	-0.128925	-3.009514
H	2.136970	-1.222490	-1.638951
H	4.503605	1.275124	-3.240345
H	5.450901	-0.195779	-3.221328
H	5.776462	1.068916	-2.032245
H	-2.333857	1.278313	1.898751
H	-3.070318	-0.178613	2.560669
H	-0.499353	-0.372455	-1.816276
H	-1.025233	-2.006819	-1.460296
H	-1.923047	-1.021285	-2.624873
H	-5.353414	0.224969	-1.587846
H	-4.188815	-0.651563	-2.532422
H	-4.663784	1.618142	-3.507920
H	-2.895259	3.188791	-3.074492
H	-2.329954	2.223655	-1.610895

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	1.337524
O1	C12	1.429948
O2	C10	1.210747
O3	C18	1.216271
C4	C5	1.487408
C4	C8	1.508291
C4	C7	1.509632
C4	C6	1.523606
C5	H23	1.087105
C5	C6	1.520234
C5	C9	1.484491
C6	H24	1.083842
C6	C10	1.470344
C7	H25	1.089818
C7	H27	1.091743
C7	H26	1.091286
C8	H29	1.091601
C8	H30	1.091524
C8	H28	1.087613
C9	H31	1.086243
C9	C11	1.335824
C11	C14	1.497709
C11	C13	1.497766
C12	C16	1.507280
C12	H32	1.091744
C12	C15	1.520811
C13	H34	1.093065
C13	H35	1.089069
C13	H33	1.093163
C14	H36	1.092887
C14	H38	1.089723
C14	H37	1.093041
C15	C18	1.509443
C15	H39	1.092944
C15	H40	1.089692
C16	C19	1.481783
C16	C17	1.342930
C17	C18	1.465668
C17	C20	1.489536
C19	H41	1.093107
C19	H42	1.091567
C19	H43	1.088220
C20	C21	1.501501
C20	H44	1.093816
C20	H45	1.094170
C21	C22	1.327515
C21	H46	1.085558
C22	H48	1.083531
C22	H47	1.082275

Solvation input


CPCM Dielectric	-0.03503772Eh
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	-965.41742997	Eh
Nuclear Repulsion	1819.36976299	Eh
Electronic Energy	-2784.78719297	Eh
One Electron Energy	-4924.72048469	Eh
Two Electron Energy	2139.93329173	Eh
Potential Energy	-1926.41348507	Eh
Kinetic Energy	960.99605510	Eh
Virial Ratio	2.00460083
Dispersion correction	-0.023819981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.87419	-19.88186	1.99234
y	1.87582	-1.93523	-0.05941
z	-8.58314	7.54011	-1.04303
μ [Debye]			5.71811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41742997	Eh
Final Single Point Energy	-965.44124996
CPCM Dielectric	-0.03503772	Eh
Nuclear Repulsion	1819.36976299	Eh
Dispersion correction	-0.023819981	Eh

Report data

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