Allethrin_CONF56_water

Title:	Allethrin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453450
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_CONF56_water
O	0.421249	0.659909	-0.101410
O	-0.779513	0.465911	1.782698
O	4.713772	2.036002	-0.877197
C	-2.370629	-1.487196	-0.163916
C	-3.166648	-0.254892	0.150626
C	-1.738668	-0.115021	-0.333235
C	-1.954954	-2.381591	0.977938
C	-2.631871	-2.250201	-1.439079
C	-4.256624	0.238965	-0.713059
C	-0.686418	0.359861	0.580842
C	-5.438584	0.718263	-0.311236
C	1.588966	1.112537	0.592472
C	-6.436255	1.221880	-1.310974
C	-5.883459	0.823662	1.115960
C	2.361568	2.082208	-0.289088
C	2.537116	-0.037725	0.836129
C	3.760667	0.217196	0.345484
C	3.754819	1.509104	-0.347401
C	2.094146	-1.250341	1.564645
C	4.980021	-0.635392	0.397543
C	5.179836	-1.492033	-0.819459
C	4.324729	-1.648102	-1.822914
H	-3.290866	-0.075113	1.212993
H	-1.605677	0.191381	-1.365089
H	-1.863270	-1.857122	1.926660
H	-2.699290	-3.168418	1.113847
H	-1.000551	-2.868558	0.766159
H	-3.483110	-2.922452	-1.314026
H	-2.840723	-1.601425	-2.288245
H	-1.765386	-2.860784	-1.698901
H	-4.059679	0.224215	-1.781167
H	1.304362	1.571915	1.541370
H	-6.068931	1.146890	-2.334246
H	-7.374371	0.664861	-1.245774
H	-6.686844	2.268519	-1.118807
H	-5.216447	0.336263	1.824090
H	-5.976540	1.871543	1.413332
H	-6.875007	0.382399	1.239550
H	2.373427	3.099628	0.102468
H	1.946998	2.126197	-1.298569
H	1.300741	-1.765700	1.017449
H	1.683277	-0.986928	2.540977
H	2.905475	-1.959905	1.712471
H	5.863287	-0.002107	0.523857
H	4.962843	-1.280228	1.280378
H	6.123428	-2.027979	-0.844853
H	4.560147	-2.299570	-2.654455
H	3.364559	-1.146787	-1.857803

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	1.431750
O1	C10	1.335074
O2	C10	1.210112
O3	C18	1.215688
C4	C5	1.500385
C4	C6	1.520167
C4	C8	1.508796
C4	C7	1.508827
C5	H23	1.084608
C5	C6	1.514204
C5	C9	1.475769
C6	H24	1.084570
C6	C10	1.472508
C7	H25	1.087910
C7	H27	1.092187
C7	H26	1.091606
C8	H29	1.088858
C8	H28	1.091864
C8	H30	1.091382
C9	C11	1.337243
C9	H31	1.086213
C11	C14	1.498636
C11	C13	1.499484
C12	C16	1.510450
C12	H32	1.091987
C12	C15	1.521290
C13	H33	1.089787
C13	H35	1.093241
C13	H34	1.092970
C14	H36	1.088077
C14	H37	1.093229
C14	H38	1.092316
C15	H39	1.090229
C15	C18	1.507646
C15	H40	1.092179
C16	C17	1.342682
C16	C19	1.482361
C17	C18	1.465998
C17	C20	1.488772
C19	H43	1.087928
C19	H42	1.091524
C19	H41	1.092936
C20	H45	1.093392
C20	C21	1.501617
C20	H44	1.094150
C21	H46	1.085472
C21	C22	1.327587
C22	H47	1.082263
C22	H48	1.083725

Solvation input


CPCM Dielectric	-0.03724531Eh
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	-965.41918351	Eh
Nuclear Repulsion	1793.99291311	Eh
Electronic Energy	-2759.41209662	Eh
One Electron Energy	-4874.12123373	Eh
Two Electron Energy	2114.70913711	Eh
Potential Energy	-1926.41593156	Eh
Kinetic Energy	960.99674805	Eh
Virial Ratio	2.00460193
Dispersion correction	-0.022968252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.62106	21.03904	-1.58202
y	-11.95368	10.58704	-1.36664
z	-1.42708	1.73019	0.30310
μ [Debye]			5.36937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41918351	Eh
Final Single Point Energy	-965.44215176
CPCM Dielectric	-0.03724531	Eh
Nuclear Repulsion	1793.99291311	Eh
Dispersion correction	-0.022968252	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License