Allethrin_CONF260_water

Title:	Allethrin_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453428
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF260_water
O	-0.034437	-0.031288	0.813280
O	-0.535459	0.093804	2.982325
O	4.090060	2.029424	0.567941
C	-2.780170	1.503261	0.647691
C	-2.752803	0.165328	-0.033603
C	-2.290012	0.280235	1.404155
C	-1.799277	2.555965	0.190689
C	-4.086824	2.089395	1.123719
C	-3.966987	-0.613745	-0.341508
C	-0.885531	0.110632	1.822495
C	-4.169961	-1.364771	-1.429703
C	1.352348	-0.199767	1.116618
C	-5.449297	-2.126317	-1.605471
C	-3.180124	-1.552492	-2.541162
C	2.060586	1.089853	1.511380
C	2.028023	-0.651862	-0.149954
C	3.081756	0.120907	-0.456037
C	3.207367	1.193712	0.534815
C	1.537013	-1.850926	-0.868589
C	4.059334	-0.060827	-1.574016
C	5.188624	-0.954223	-1.153172
C	5.467319	-2.122662	-1.717552
H	-1.949321	0.066159	-0.753503
H	-2.979073	-0.073927	2.163744
H	-0.903422	2.141611	-0.268001
H	-2.273471	3.199011	-0.553038
H	-1.491590	3.191732	1.023426
H	-4.771993	1.338816	1.515022
H	-3.908799	2.814684	1.919796
H	-4.591868	2.611452	0.308653
H	-4.759227	-0.581154	0.400618
H	1.462712	-0.973294	1.882056
H	-5.254699	-3.195972	-1.723168
H	-6.126089	-1.998218	-0.760890
H	-5.973059	-1.808501	-2.510780
H	-2.355260	-0.840981	-2.523586
H	-2.749657	-2.558360	-2.505332
H	-3.672814	-1.463349	-3.512925
H	2.426128	1.082384	2.538205
H	1.411926	1.962540	1.401110
H	2.200067	-2.152021	-1.676640
H	0.546756	-1.671106	-1.292896
H	1.432243	-2.690463	-0.178253
H	3.562465	-0.477291	-2.451390
H	4.454085	0.916172	-1.866014
H	5.792232	-0.603225	-0.321385
H	6.288163	-2.736497	-1.369495
H	4.885104	-2.509300	-2.546230

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	1.327787
O1	C12	1.429536
O2	C10	1.211627
O3	C18	1.216001
C4	C6	1.519304
C4	C8	1.509139
C4	C5	1.501657
C4	C7	1.509698
C5	H23	1.083362
C5	C6	1.514770
C5	C9	1.475128
C6	C10	1.475242
C6	H24	1.084994
C7	H26	1.091558
C7	H25	1.088413
C7	H27	1.091935
C8	H29	1.091547
C8	H28	1.089010
C8	H30	1.091763
C9	C11	1.337687
C9	H31	1.086028
C11	C13	1.499182
C11	C14	1.500119
C12	C15	1.523338
C12	H32	1.093810
C12	C16	1.505035
C13	H34	1.089850
C13	H35	1.093123
C13	H33	1.093564
C14	H36	1.089476
C14	H37	1.094695
C14	H38	1.093167
C15	H40	1.092933
C15	H39	1.089975
C15	C18	1.509825
C16	C19	1.481648
C16	C17	1.342092
C17	C20	1.496183
C17	C18	1.465768
C19	H43	1.091954
C19	H42	1.092237
C19	H41	1.087771
C20	H44	1.090920
C20	H45	1.093443
C20	C21	1.500187
C21	H46	1.086007
C21	C22	1.327195
C22	H48	1.084053
C22	H47	1.082461

Solvation input


CPCM Dielectric	-0.03795446Eh
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	-965.41721824	Eh
Nuclear Repulsion	1810.00373645	Eh
Electronic Energy	-2775.42095469	Eh
One Electron Energy	-4905.59327849	Eh
Two Electron Energy	2130.17232380	Eh
Potential Energy	-1926.41602728	Eh
Kinetic Energy	960.99880904	Eh
Virial Ratio	2.00459773
Dispersion correction	-0.023203129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.75316	15.98483	-1.76833
y	-6.36042	4.86615	-1.49427
z	-13.86474	12.15955	-1.70520
μ [Debye]			7.30850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41721824	Eh
Final Single Point Energy	-965.44042137
CPCM Dielectric	-0.03795446	Eh
Nuclear Repulsion	1810.00373645	Eh
Dispersion correction	-0.023203129	Eh

Report data

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