Bioallethrin_CONF199_water

Title:	Bioallethrin_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454036
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_CONF199_water
O	-0.406701	-0.011811	1.010803
O	0.501290	-1.844493	0.093375
O	-4.934963	1.016507	1.256004
C	2.994770	-0.990890	1.807403
C	3.179470	-0.574810	0.385684
C	1.896682	-0.194997	1.119801
C	3.718624	-0.257236	2.911397
C	2.812764	-2.458187	2.111143
C	4.121141	0.477117	-0.045554
C	0.627053	-0.794341	0.682635
C	4.502317	0.717208	-1.305196
C	-1.728363	-0.397086	0.624682
C	4.007482	-0.033013	-2.503974
C	5.489927	1.801096	-1.616362
C	-2.740732	0.060231	1.663248
C	-2.145085	0.291823	-0.651220
C	-3.343898	0.883114	-0.522251
C	-3.834395	0.701013	0.845733
C	-1.316383	0.205571	-1.876322
C	-4.146951	1.562799	-1.576312
C	-4.957562	0.633425	-2.432121
C	-4.944218	-0.693324	-2.392654
H	3.035409	-1.383554	-0.322687
H	1.818768	0.836526	1.443276
H	3.215209	-0.424526	3.865134
H	4.742152	-0.624044	3.009838
H	3.761979	0.819389	2.752090
H	2.159421	-2.601876	2.973600
H	2.404225	-3.024555	1.277516
H	3.781032	-2.897628	2.357859
H	4.536627	1.108235	0.733911
H	-1.775919	-1.479476	0.486112
H	4.829241	-0.555289	-2.999595
H	3.597721	0.661321	-3.241384
H	3.234227	-0.763840	-2.279018
H	5.843329	2.308824	-0.719338
H	5.052541	2.551365	-2.280121
H	6.359877	1.398131	-2.141309
H	-2.312130	0.815705	2.326938
H	-3.122110	-0.748105	2.286486
H	-1.757414	0.751364	-2.707537
H	-0.314219	0.603907	-1.705618
H	-1.194967	-0.836310	-2.179388
H	-3.495050	2.151970	-2.228136
H	-4.821615	2.289732	-1.115945
H	-5.600990	1.129989	-3.151609
H	-5.564054	-1.273282	-3.063824
H	-4.326445	-1.252813	-1.700292

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	1.429796
O1	C10	1.337421
O2	C10	1.210728
O3	C18	1.216186
C4	C7	1.510303
C4	C8	1.509419
C4	C5	1.492823
C4	C6	1.520539
C5	H23	1.084717
C5	C9	1.476232
C5	C6	1.526018
C6	H24	1.083857
C6	C10	1.470471
C7	H27	1.089211
C7	H25	1.091342
C7	H26	1.091718
C8	H28	1.091483
C8	H30	1.091568
C8	H29	1.087479
C9	C11	1.337773
C9	H31	1.085589
C11	C13	1.498253
C11	C14	1.499003
C12	C16	1.508701
C12	H32	1.092260
C12	C15	1.520740
C13	H34	1.092601
C13	H33	1.092566
C13	H35	1.087491
C14	H37	1.093063
C14	H38	1.093052
C14	H36	1.089648
C15	H40	1.089625
C15	C18	1.508321
C15	H39	1.093126
C16	C17	1.342911
C16	C19	1.481574
C17	C20	1.489265
C17	C18	1.464626
C19	H43	1.091836
C19	H41	1.087804
C19	H42	1.091854
C20	H45	1.093408
C20	H44	1.094062
C20	C21	1.501078
C21	H46	1.085467
C21	C22	1.327403
C22	H48	1.083530
C22	H47	1.082135

Solvation input


CPCM Dielectric	-0.03613867Eh
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	-965.41821970	Eh
Nuclear Repulsion	1793.43231002	Eh
Electronic Energy	-2758.85052972	Eh
One Electron Energy	-4872.98521452	Eh
Two Electron Energy	2114.13468480	Eh
Potential Energy	-1926.41709584	Eh
Kinetic Energy	960.99887614	Eh
Virial Ratio	2.00459870
Dispersion correction	-0.022587744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.75269	-20.49259	2.26010
y	-0.21453	0.69058	0.47605
z	-7.45824	6.77490	-0.68334
μ [Debye]			6.12231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4182197	Eh
Final Single Point Energy	-965.44080745
CPCM Dielectric	-0.03613867	Eh
Nuclear Repulsion	1793.43231002	Eh
Dispersion correction	-0.022587744	Eh

Report data

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