Bioallethrin_S_CONF126_water

Title:	Bioallethrin_S_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454236
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_CONF126_water
O	-0.513968	-0.132501	-0.848436
O	0.569329	1.824899	-0.992293
O	-4.939316	-1.240850	-0.936201
C	2.971989	-0.075527	-1.726244
C	3.101224	0.373009	-0.302636
C	1.791889	-0.224180	-0.780036
C	2.958509	0.970647	-2.812415
C	3.631883	-1.362730	-2.157573
C	3.893431	-0.376267	0.694856
C	0.589491	0.619532	-0.885410
C	4.885161	0.107555	1.449223
C	-1.803976	0.482110	-0.959236
C	5.594027	-0.772092	2.434723
C	5.389166	1.516845	1.396291
C	-2.759187	-0.466727	-1.668884
C	-2.407556	0.697612	0.408018
C	-3.609126	0.108465	0.518846
C	-3.918389	-0.619111	-0.715405
C	-1.700547	1.498927	1.434845
C	-4.531346	0.083617	1.695044
C	-4.261926	-1.123606	2.544640
C	-5.111109	-2.126907	2.727004
H	3.079195	1.450805	-0.178312
H	1.594033	-1.242822	-0.465008
H	3.971856	1.111213	-3.192637
H	2.335244	0.656215	-3.651882
H	2.604304	1.940740	-2.472203
H	3.164376	-1.745644	-3.066362
H	4.687846	-1.192022	-2.376018
H	3.571286	-2.144467	-1.401718
H	3.632782	-1.423680	0.817492
H	-1.718117	1.434694	-1.485789
H	5.204446	-1.789887	2.433145
H	6.664853	-0.818717	2.220867
H	5.500121	-0.376346	3.449392
H	6.441750	1.531622	1.102209
H	4.845475	2.152725	0.700575
H	5.341084	1.981956	2.383951
H	-2.303297	-1.442899	-1.846504
H	-3.098131	-0.086379	-2.632711
H	-1.429778	2.479990	1.041511
H	-0.771007	1.010489	1.735959
H	-2.302446	1.640482	2.330107
H	-4.396546	0.989125	2.290890
H	-5.568179	0.077595	1.352309
H	-3.284459	-1.154888	3.017273
H	-4.854254	-2.976302	3.346773
H	-6.092867	-2.135924	2.267925

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	1.335868
O1	C12	1.433229
O2	C10	1.210264
O3	C18	1.215567
C4	C7	1.508121
C4	C5	1.498181
C4	C6	1.519883
C4	C8	1.509436
C5	H23	1.085166
C5	C9	1.477835
C5	C6	1.516214
C6	H24	1.084445
C6	C10	1.472656
C7	H25	1.091421
C7	H27	1.087330
C7	H26	1.091802
C8	H30	1.089083
C8	H29	1.091750
C8	H28	1.091368
C9	H31	1.086302
C9	C11	1.336668
C11	C14	1.497639
C11	C13	1.499160
C12	H32	1.091809
C12	C16	1.510011
C12	C15	1.521946
C13	H35	1.093154
C13	H34	1.092967
C13	H33	1.089808
C14	H38	1.092754
C14	H36	1.092994
C14	H37	1.088101
C15	H39	1.091923
C15	C18	1.508672
C15	H40	1.090188
C16	C17	1.342813
C16	C19	1.482006
C17	C20	1.494841
C17	C18	1.465737
C19	H41	1.091106
C19	H42	1.092376
C19	H43	1.088032
C20	H44	1.092313
C20	H45	1.092028
C20	C21	1.500596
C21	H46	1.086187
C21	C22	1.327020
C22	H47	1.082386
C22	H48	1.083828

Solvation input


CPCM Dielectric	-0.03638380Eh
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	-965.41871758	Eh
Nuclear Repulsion	1774.70150006	Eh
Electronic Energy	-2740.12021764	Eh
One Electron Energy	-4835.63561665	Eh
Two Electron Energy	2095.51539900	Eh
Potential Energy	-1926.41954898	Eh
Kinetic Energy	961.00083140	Eh
Virial Ratio	2.00459717
Dispersion correction	-0.021848967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.65365	-22.53834	2.11531
y	0.02950	0.38232	0.41181
z	6.96532	-6.32920	0.63612
μ [Debye]			5.71128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41871758	Eh
Final Single Point Energy	-965.44056655
CPCM Dielectric	-0.0363838	Eh
Nuclear Repulsion	1774.70150006	Eh
Dispersion correction	-0.021848967	Eh

Report data

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