Bioallethrin_CONF135_water

Title:	Bioallethrin_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454020
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_CONF135_water
O	-0.415249	0.055242	1.010246
O	0.588696	-1.946224	1.119180
O	-4.841965	1.211886	0.740169
C	3.063440	-0.261368	2.057190
C	3.178700	-0.532655	0.595780
C	1.887463	0.065105	1.151771
C	3.751705	0.941873	2.657270
C	3.008242	-1.432644	3.007516
C	4.023394	0.259273	-0.322859
C	0.656934	-0.737272	1.102033
C	4.193405	0.008540	-1.625311
C	-1.720552	-0.521159	0.898710
C	3.514126	-1.102955	-2.365677
C	5.104937	0.854626	-2.460676
C	-2.736882	0.367559	1.599962
C	-2.161400	-0.558811	-0.544915
C	-3.348576	0.045359	-0.714770
C	-3.794819	0.622056	0.556822
C	-1.331835	-1.231222	-1.572078
C	-4.148216	0.211048	-1.965845
C	-3.888941	1.553494	-2.583354
C	-4.789387	2.522530	-2.688925
H	3.079339	-1.582296	0.338071
H	1.739203	1.123143	0.970041
H	4.802520	0.724451	2.857319
H	3.706648	1.822135	2.017078
H	3.282493	1.206174	3.606463
H	4.014309	-1.646188	3.373329
H	2.386252	-1.206178	3.875313
H	2.631754	-2.343126	2.547818
H	4.550828	1.108114	0.101496
H	-1.718818	-1.531097	1.313782
H	4.243009	-1.835866	-2.720732
H	3.013605	-0.714127	-3.255414
H	2.768525	-1.630833	-1.774272
H	5.888308	0.247587	-2.921912
H	5.586401	1.640352	-1.878947
H	4.558278	1.326417	-3.281182
H	-2.295417	1.319412	1.903847
H	-3.166296	-0.090720	2.491137
H	-1.813806	-1.243509	-2.547236
H	-0.369676	-0.726350	-1.684282
H	-1.115865	-2.260714	-1.280898
H	-5.211296	0.104156	-1.739421
H	-3.892393	-0.576558	-2.677971
H	-2.878597	1.718362	-2.945982
H	-4.544819	3.472478	-3.146385
H	-5.807686	2.396259	-2.339877

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	1.336443
O1	C12	1.431256
O2	C10	1.210998
O3	C18	1.215743
C4	C5	1.490839
C4	C8	1.509322
C4	C6	1.519635
C4	C7	1.510494
C5	H23	1.085372
C5	C6	1.527657
C5	C9	1.478024
C6	H24	1.083721
C6	C10	1.469859
C7	H26	1.089375
C7	H25	1.091560
C7	H27	1.091321
C8	H28	1.091600
C8	H29	1.091435
C8	H30	1.087218
C9	C11	1.337218
C9	H31	1.085723
C11	C14	1.498195
C11	C13	1.498327
C12	C16	1.509907
C12	H32	1.091908
C12	C15	1.521348
C13	H33	1.092929
C13	H34	1.092401
C13	H35	1.088272
C14	H37	1.089762
C14	H36	1.093117
C14	H38	1.093002
C15	C18	1.507362
C15	H39	1.092365
C15	H40	1.090233
C16	C19	1.481681
C16	C17	1.342855
C17	C20	1.494010
C17	C18	1.465830
C19	H42	1.092353
C19	H43	1.091459
C19	H41	1.087833
C20	H44	1.092169
C20	C21	1.500234
C20	H45	1.092196
C21	H46	1.086037
C21	C22	1.327019
C22	H47	1.082351
C22	H48	1.083841

Solvation input


CPCM Dielectric	-0.03622872Eh
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	-965.41785353	Eh
Nuclear Repulsion	1793.84544116	Eh
Electronic Energy	-2759.26329469	Eh
One Electron Energy	-4873.86834184	Eh
Two Electron Energy	2114.60504715	Eh
Potential Energy	-1926.42493922	Eh
Kinetic Energy	961.00708569	Eh
Virial Ratio	2.00458973
Dispersion correction	-0.022370307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.71497	-19.60674	2.10823
y	0.52990	-0.84191	-0.31200
z	-8.08293	7.32740	-0.75553
μ [Debye]			5.74739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41785353	Eh
Final Single Point Energy	-965.44022384
CPCM Dielectric	-0.03622872	Eh
Nuclear Repulsion	1793.84544116	Eh
Dispersion correction	-0.022370307	Eh

Report data

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