Bioallethrin_S_CONF108_water

Title:	Bioallethrin_S_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454231
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_CONF108_water
O	-0.577983	-0.139931	-0.815260
O	0.510128	1.812861	-0.994699
O	-5.019658	-1.214703	-1.082635
C	2.892464	-0.179828	-1.629027
C	3.041901	0.393337	-0.251676
C	1.722159	-0.226366	-0.659931
C	2.877322	0.767434	-2.802583
C	3.529566	-1.509286	-1.951423
C	3.838670	-0.273502	0.799814
C	0.525309	0.612621	-0.841156
C	4.859644	0.258304	1.479048
C	-1.865968	0.467518	-0.968946
C	5.574546	-0.536177	2.530466
C	5.390406	1.644676	1.277456
C	-2.794915	-0.479936	-1.714159
C	-2.513279	0.669521	0.379084
C	-3.725790	0.096310	0.439634
C	-3.996994	-0.614946	-0.812250
C	-1.827748	1.435513	1.446022
C	-4.683808	0.085884	1.579393
C	-4.499897	-1.065437	2.525512
C	-3.537593	-1.978899	2.479990
H	3.036551	1.478109	-0.224343
H	1.515473	-1.211595	-0.256298
H	2.524952	1.764156	-2.546467
H	3.889761	0.873018	-3.196658
H	2.250711	0.382531	-3.609651
H	3.046007	-1.963572	-2.818062
H	4.585472	-1.375958	-2.195067
H	3.465383	-2.219863	-1.128494
H	3.558770	-1.297507	1.030355
H	-1.768589	1.424068	-1.486350
H	6.634625	-0.644876	2.287041
H	5.531778	-0.031727	3.499246
H	5.152230	-1.533565	2.651307
H	4.865009	2.210653	0.510624
H	5.342150	2.215362	2.208299
H	6.445698	1.608245	0.995082
H	-2.338299	-1.462041	-1.855247
H	-3.083576	-0.110956	-2.698513
H	-0.912615	0.926867	1.758270
H	-2.452897	1.559663	2.327845
H	-1.533315	2.423395	1.087336
H	-4.612208	1.017791	2.147300
H	-5.708925	0.061501	1.197971
H	-5.241692	-1.122640	3.316055
H	-3.491621	-2.770923	3.216142
H	-2.767003	-1.980564	1.718116

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	1.335761
O1	C12	1.432312
O2	C10	1.210117
O3	C18	1.216001
C4	C6	1.520173
C4	C8	1.509071
C4	C7	1.508233
C4	C5	1.499315
C5	H23	1.085129
C5	C6	1.514075
C5	C9	1.478224
C6	H24	1.084581
C6	C10	1.472818
C7	H26	1.091547
C7	H25	1.087757
C7	H27	1.091856
C8	H30	1.089152
C8	H29	1.091822
C8	H28	1.091452
C9	H31	1.086315
C9	C11	1.336624
C11	C14	1.498124
C11	C13	1.499255
C12	H32	1.091869
C12	C16	1.508974
C12	C15	1.521826
C13	H34	1.093084
C13	H35	1.089833
C13	H33	1.093087
C14	H37	1.092923
C14	H38	1.093025
C14	H36	1.088303
C15	H39	1.092215
C15	C18	1.508861
C15	H40	1.090149
C16	C17	1.342542
C16	C19	1.481571
C17	C20	1.488945
C17	C18	1.465145
C19	H43	1.091447
C19	H41	1.092560
C19	H42	1.088042
C20	H44	1.093662
C20	H45	1.094049
C20	C21	1.501501
C21	C22	1.327597
C21	H46	1.085583
C22	H48	1.083634
C22	H47	1.082282

Solvation input


CPCM Dielectric	-0.03648417Eh
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	-965.41893887	Eh
Nuclear Repulsion	1788.55507307	Eh
Electronic Energy	-2753.97401194	Eh
One Electron Energy	-4863.30386158	Eh
Two Electron Energy	2109.32984964	Eh
Potential Energy	-1926.41414937	Eh
Kinetic Energy	960.99521050	Eh
Virial Ratio	2.00460328
Dispersion correction	-0.022462499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.76904	-23.82392	1.94513
y	0.02299	0.36873	0.39172
z	7.28767	-6.51177	0.77590
μ [Debye]			5.41527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41893887	Eh
Final Single Point Energy	-965.44140137
CPCM Dielectric	-0.03648417	Eh
Nuclear Repulsion	1788.55507307	Eh
Dispersion correction	-0.022462499	Eh

Report data

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