Allethrin_RS_CONF184_water

Title:	Allethrin_RS_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453809
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_RS_CONF184_water
O	-0.015670	0.809320	0.318263
O	1.241993	0.316834	-1.456250
O	-3.390285	-2.309572	-0.256651
C	3.619421	1.516160	0.154720
C	3.521457	0.103582	0.609358
C	2.269814	0.990504	0.608003
C	3.895230	1.845941	-1.290951
C	4.250733	2.504479	1.107472
C	3.668473	-1.046125	-0.317777
C	1.162381	0.676750	-0.303674
C	3.079583	-2.233600	-0.155974
C	-1.191870	0.502757	-0.435198
C	2.147529	-2.543224	0.974272
C	3.309798	-3.356528	-1.119252
C	-1.400587	-0.987012	-0.683284
C	-2.377198	0.932363	0.388043
C	-3.269149	-0.059240	0.537667
C	-2.782188	-1.262593	-0.141711
C	-2.494897	2.330818	0.862297
C	-4.598892	-0.004262	1.206346
C	-5.714440	0.480937	0.326239
C	-5.599402	0.939312	-0.914284
H	3.874186	-0.082919	1.620324
H	1.946536	1.326769	1.585856
H	3.522721	1.109921	-1.996796
H	3.458135	2.810826	-1.552980
H	4.973601	1.924354	-1.441114
H	5.334799	2.516538	0.979543
H	3.882728	3.515282	0.922801
H	4.042042	2.257529	2.148946
H	4.325505	-0.908191	-1.171484
H	-1.178892	1.067249	-1.372387
H	1.195924	-2.924888	0.595157
H	1.936181	-1.683212	1.606911
H	2.561120	-3.331079	1.609350
H	2.370073	-3.669857	-1.581253
H	3.711184	-4.236310	-0.610019
H	4.001387	-3.080821	-1.914978
H	-0.675049	-1.598875	-0.140130
H	-1.334669	-1.261338	-1.735966
H	-1.658605	2.601305	1.509126
H	-2.465581	3.016224	0.011942
H	-3.419750	2.505289	1.407800
H	-4.552914	0.636608	2.091661
H	-4.860810	-0.995814	1.586404
H	-6.697400	0.447415	0.785625
H	-6.469406	1.276217	-1.462807
H	-4.648675	1.000366	-1.430301

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	1.338725
O1	C12	1.430081
O2	C10	1.210086
O3	C18	1.216206
C4	C5	1.487168
C4	C6	1.517636
C4	C7	1.508241
C4	C8	1.510982
C5	C6	1.534028
C5	C9	1.484257
C5	H23	1.086854
C6	H24	1.083411
C6	C10	1.468334
C7	H27	1.091596
C7	H26	1.091199
C7	H25	1.085682
C8	H30	1.090506
C8	H28	1.091655
C8	H29	1.091446
C9	C11	1.335316
C9	H31	1.086063
C11	C13	1.497347
C11	C14	1.497288
C12	C15	1.524638
C12	H32	1.094140
C12	C16	1.505752
C13	H35	1.093205
C13	H34	1.088357
C13	H33	1.093137
C14	H37	1.092907
C14	H36	1.093025
C14	H38	1.089720
C15	H40	1.089835
C15	C18	1.509327
C15	H39	1.093525
C16	C19	1.481366
C16	C17	1.342103
C17	C20	1.489420
C17	C18	1.465177
C19	H42	1.092586
C19	H43	1.087827
C19	H41	1.091300
C20	H44	1.093897
C20	C21	1.501484
C20	H45	1.093719
C21	H46	1.085527
C21	C22	1.327493
C22	H48	1.083459
C22	H47	1.082261

Solvation input


CPCM Dielectric	-0.03879925Eh
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	-965.41592433	Eh
Nuclear Repulsion	1838.79030085	Eh
Electronic Energy	-2804.20622518	Eh
One Electron Energy	-4964.23847485	Eh
Two Electron Energy	2160.03224967	Eh
Potential Energy	-1926.42375745	Eh
Kinetic Energy	961.00783311	Eh
Virial Ratio	2.00458695
Dispersion correction	-0.024394087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60064	-11.69735	0.90329
y	3.85190	-1.74142	2.11047
z	2.16899	-0.67783	1.49116
μ [Debye]			6.95802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41592433	Eh
Final Single Point Energy	-965.44031842
CPCM Dielectric	-0.03879925	Eh
Nuclear Repulsion	1838.79030085	Eh
Dispersion correction	-0.024394087	Eh

Report data

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