Bioallethrin_CONF13_water

Title:	Bioallethrin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454018
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_CONF13_water
O	-0.421108	0.067385	0.952963
O	0.561073	-1.814597	0.230780
O	-4.924851	1.002194	1.430295
C	3.013941	-0.616406	1.802317
C	3.187586	-0.389330	0.333052
C	1.887955	0.022131	1.005073
C	3.708252	0.292901	2.787255
C	2.900271	-2.036675	2.298915
C	4.068757	0.652040	-0.228994
C	0.643161	-0.694765	0.682933
C	4.871814	0.490899	-1.285424
C	-1.739446	-0.433119	0.707116
C	4.988664	-0.797937	-2.051512
C	5.704111	1.624143	-1.803093
C	-2.702020	0.084359	1.765825
C	-2.277900	0.093570	-0.600603
C	-3.476453	0.678638	-0.442158
C	-3.857465	0.641880	0.972195
C	-1.538311	-0.112758	-1.867636
C	-4.375933	1.233814	-1.501767
C	-5.179675	0.147674	-2.152814
C	-5.164601	-0.120127	-3.452560
H	3.101759	-1.292378	-0.262019
H	1.757968	1.083856	1.181998
H	3.713114	1.335891	2.473522
H	3.214788	0.245628	3.759518
H	4.745040	-0.018800	2.928192
H	3.889101	-2.396913	2.589080
H	2.259280	-2.095108	3.180732
H	2.512497	-2.725514	1.551701
H	4.041521	1.625313	0.251646
H	-1.726387	-1.524861	0.686165
H	4.199033	-0.884517	-2.801364
H	4.927890	-1.678992	-1.414561
H	5.936762	-0.847200	-2.587422
H	5.541854	2.545535	-1.244434
H	5.481299	1.823140	-2.854755
H	6.768782	1.381717	-1.756919
H	-2.253543	0.890505	2.351341
H	-3.031327	-0.684825	2.464084
H	-0.544595	0.338130	-1.822399
H	-1.392521	-1.179328	-2.052030
H	-2.060953	0.312139	-2.721867
H	-3.795108	1.769131	-2.254483
H	-5.051187	1.962952	-1.046155
H	-5.801852	-0.446524	-1.490445
H	-5.757000	-0.923541	-3.870422
H	-4.551967	0.445826	-4.144677

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	1.336584
O1	C12	1.431419
O2	C10	1.210456
O3	C18	1.216139
C4	C5	1.496815
C4	C8	1.508872
C4	C7	1.509639
C4	C6	1.520254
C5	H23	1.084883
C5	C9	1.475401
C5	C6	1.519853
C6	H24	1.084186
C6	C10	1.472150
C7	H27	1.091765
C7	H25	1.089165
C7	H26	1.091346
C8	H28	1.091674
C8	H29	1.091735
C8	H30	1.087748
C9	H31	1.085825
C9	C11	1.336754
C11	C14	1.498313
C11	C13	1.503876
C12	C16	1.509127
C12	H32	1.092021
C12	C15	1.521577
C13	H34	1.088879
C13	H35	1.090191
C13	H33	1.092379
C14	H36	1.089674
C14	H38	1.092898
C14	H37	1.093269
C15	H40	1.089795
C15	C18	1.508553
C15	H39	1.092626
C16	C17	1.343108
C16	C19	1.481532
C17	C20	1.496682
C17	C18	1.465236
C19	H42	1.092166
C19	H41	1.092162
C19	H43	1.087843
C20	H45	1.093249
C20	H44	1.091102
C20	C21	1.499854
C21	H46	1.085775
C21	C22	1.327134
C22	H47	1.082136
C22	H48	1.083812

Solvation input


CPCM Dielectric	-0.03461316Eh
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	-965.41787560	Eh
Nuclear Repulsion	1772.19866836	Eh
Electronic Energy	-2737.61654397	Eh
One Electron Energy	-4830.48833068	Eh
Two Electron Energy	2092.87178672	Eh
Potential Energy	-1926.41128012	Eh
Kinetic Energy	960.99340451	Eh
Virial Ratio	2.00460406
Dispersion correction	-0.021865835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.97103	-21.80540	2.16563
y	-0.59062	0.82313	0.23251
z	-8.02814	7.36603	-0.66212
μ [Debye]			5.78639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4178756	Eh
Final Single Point Energy	-965.43974144
CPCM Dielectric	-0.03461316	Eh
Nuclear Repulsion	1772.19866836	Eh
Dispersion correction	-0.021865835	Eh

Report data

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