Bioallethrin_CONF38_water

Title:	Bioallethrin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454075
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_CONF38_water
O	-0.306035	0.009735	1.043326
O	0.550133	-2.012558	0.586986
O	-4.789612	1.192437	1.225391
C	3.082590	-0.792570	2.024701
C	3.258140	-0.786481	0.548056
C	1.994379	-0.188676	1.145712
C	3.850086	0.205884	2.856783
C	2.856225	-2.103413	2.735882
C	4.237750	0.088082	-0.145595
C	0.706362	-0.852607	0.896784
C	4.102059	0.531567	-1.398191
C	-1.640730	-0.406076	0.745150
C	2.910589	0.228347	-2.253677
C	5.150564	1.385051	-2.042739
C	-2.629014	0.204764	1.726761
C	-2.062676	0.114734	-0.606170
C	-3.242127	0.754254	-0.543138
C	-3.712070	0.777393	0.844945
C	-1.241538	-0.146917	-1.810846
C	-4.036954	1.324334	-1.676360
C	-4.768652	0.252135	-2.428629
C	-4.633792	0.024608	-3.729163
H	3.088092	-1.750244	0.074414
H	1.941669	0.893527	1.171095
H	4.851779	-0.168799	3.076350
H	3.956040	1.171467	2.362755
H	3.345840	0.376612	3.809449
H	2.225250	-1.967734	3.616138
H	2.398000	-2.860968	2.104227
H	3.813350	-2.501509	3.077571
H	5.134419	0.358178	0.405114
H	-1.703688	-1.495810	0.753095
H	2.180814	-0.415912	-1.766188
H	3.217480	-0.258248	-3.182924
H	2.402494	1.151556	-2.544836
H	5.991440	1.576579	-1.376722
H	4.735352	2.348024	-2.350419
H	5.536983	0.912409	-2.949178
H	-2.171483	1.019001	2.293511
H	-3.030381	-0.511142	2.442551
H	-1.114077	-1.221098	-1.957409
H	-1.685055	0.270859	-2.711792
H	-0.240073	0.274616	-1.702386
H	-3.385713	1.876686	-2.356926
H	-4.757741	2.042804	-1.276012
H	-5.443730	-0.365500	-1.843330
H	-5.186127	-0.762658	-4.225951
H	-3.969891	0.619401	-4.346335

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	C12	1.429412
O1	C10	1.337930
O2	C10	1.210731
O3	C18	1.215770
C4	C8	1.508419
C4	C6	1.523651
C4	C5	1.487056
C4	C7	1.509411
C5	C9	1.485142
C5	H23	1.087241
C5	C6	1.520413
C6	H24	1.083783
C6	C10	1.470292
C7	H26	1.089789
C7	H27	1.091322
C7	H25	1.091781
C8	H30	1.091476
C8	H28	1.091508
C8	H29	1.087588
C9	C11	1.335697
C9	H31	1.086392
C11	C13	1.497798
C11	C14	1.497745
C12	C15	1.520984
C12	H32	1.091580
C12	C16	1.508425
C13	H35	1.093274
C13	H33	1.088709
C13	H34	1.092912
C14	H37	1.092879
C14	H38	1.092859
C14	H36	1.089649
C15	C18	1.509475
C15	H39	1.092484
C15	H40	1.089024
C16	C19	1.481207
C16	C17	1.343154
C17	C20	1.496975
C17	C18	1.465659
C19	H41	1.091601
C19	H43	1.091964
C19	H42	1.087634
C20	H45	1.093623
C20	H44	1.091960
C20	C21	1.500300
C21	H46	1.086176
C21	C22	1.327157
C22	H47	1.082432
C22	H48	1.084179

Solvation input


CPCM Dielectric	-0.03390738Eh
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	-965.41702863	Eh
Nuclear Repulsion	1802.91937302	Eh
Electronic Energy	-2768.33640166	Eh
One Electron Energy	-4891.73357887	Eh
Two Electron Energy	2123.39717721	Eh
Potential Energy	-1926.41776681	Eh
Kinetic Energy	961.00073818	Eh
Virial Ratio	2.00459551
Dispersion correction	-0.023371538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71138	-18.55493	2.15645
y	0.96377	-0.61589	0.34788
z	-8.68823	7.90424	-0.78399
μ [Debye]			5.89891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41702863	Eh
Final Single Point Energy	-965.44040017
CPCM Dielectric	-0.03390738	Eh
Nuclear Repulsion	1802.91937302	Eh
Dispersion correction	-0.023371538	Eh

Report data

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