Bioallethrin_CONF5_water

Title:	Bioallethrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454082
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_CONF5_water
O	-0.402267	0.386919	1.666241
O	-0.149802	0.168924	-0.546690
O	-4.049460	2.268759	-0.693536
C	2.380767	-1.452814	0.438019
C	2.789031	-0.134957	-0.147336
C	1.712807	-0.171833	0.916810
C	3.282124	-2.133680	1.439303
C	1.633946	-2.427376	-0.438613
C	4.083652	0.504871	0.163135
C	0.316937	0.139590	0.569183
C	4.963838	0.978826	-0.724989
C	-1.802091	0.651058	1.561369
C	4.786054	0.933170	-2.211963
C	6.245177	1.611725	-0.272107
C	-2.200796	1.935997	0.843077
C	-2.598324	-0.440216	0.892470
C	-3.540642	0.068826	0.081707
C	-3.365568	1.518483	-0.022459
C	-2.353637	-1.864750	1.215660
C	-4.616400	-0.652510	-0.655040
C	-4.254566	-1.089061	-2.043347
C	-3.063364	-0.986584	-2.619577
H	2.411354	0.034857	-1.150044
H	2.008788	0.142429	1.911616
H	3.747900	-1.436810	2.134968
H	2.716689	-2.857806	2.028680
H	4.078842	-2.676518	0.926719
H	0.940853	-3.034005	0.148782
H	1.071205	-1.948364	-1.236773
H	2.345333	-3.109067	-0.908813
H	4.332900	0.591987	1.216636
H	-2.114197	0.694401	2.607107
H	4.747075	1.943748	-2.626185
H	3.889627	0.407494	-2.533200
H	5.641774	0.442864	-2.681869
H	6.332203	2.633840	-0.649819
H	7.109332	1.066263	-0.659986
H	6.327807	1.645575	0.813944
H	-1.403579	2.349178	0.222791
H	-2.504278	2.723171	1.534765
H	-3.161270	-2.507069	0.869504
H	-1.432864	-2.213820	0.740706
H	-2.227429	-2.008552	2.289954
H	-5.504585	-0.016091	-0.713791
H	-4.936890	-1.532326	-0.089044
H	-5.071422	-1.536346	-2.601469
H	-2.903191	-1.346377	-3.627650
H	-2.206694	-0.554828	-2.117639

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	1.334902
O1	C12	1.428382
O2	C10	1.209908
O3	C18	1.216950
C4	C7	1.509501
C4	C6	1.521947
C4	C5	1.498688
C4	C8	1.508641
C5	H23	1.084850
C5	C6	1.513943
C5	C9	1.477097
C6	H24	1.084437
C6	C10	1.471829
C7	H25	1.089277
C7	H27	1.091868
C7	H26	1.091531
C8	H28	1.092433
C8	H30	1.091724
C8	H29	1.087745
C9	H31	1.086084
C9	C11	1.337208
C11	C13	1.498260
C11	C14	1.499164
C12	H32	1.092180
C12	C15	1.525116
C12	C16	1.507412
C13	H35	1.092460
C13	H33	1.092871
C13	H34	1.087709
C14	H37	1.093043
C14	H36	1.093142
C14	H38	1.089716
C15	H40	1.090952
C15	C18	1.510021
C15	H39	1.091342
C16	C19	1.481088
C16	C17	1.343288
C17	C18	1.463901
C17	C20	1.490093
C19	H43	1.091199
C19	H42	1.093277
C19	H41	1.088425
C20	H44	1.094236
C20	H45	1.094140
C20	C21	1.499632
C21	C22	1.327217
C21	H46	1.085734
C22	H48	1.082700
C22	H47	1.082274

Solvation input


CPCM Dielectric	-0.03927514Eh
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	-965.41689550	Eh
Nuclear Repulsion	1832.99281783	Eh
Electronic Energy	-2798.40971333	Eh
One Electron Energy	-4952.84360009	Eh
Two Electron Energy	2154.43388676	Eh
Potential Energy	-1926.41659155	Eh
Kinetic Energy	960.99969605	Eh
Virial Ratio	2.00459646
Dispersion correction	-0.024179133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.37438	-20.81124	1.56314
y	-11.05555	9.22285	-1.83271
z	-3.11513	5.25623	2.14110
μ [Debye]			8.19174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4168955	Eh
Final Single Point Energy	-965.44107464
CPCM Dielectric	-0.03927514	Eh
Nuclear Repulsion	1832.99281783	Eh
Dispersion correction	-0.024179133	Eh

Report data

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