Allethrin_RS_CONF17_water

Title:	Allethrin_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453801
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_CONF17_water
O	-0.055928	1.599351	1.262816
O	0.112277	0.588121	-0.719315
O	-4.061946	1.739255	-1.246534
C	3.149869	1.189613	-0.547791
C	3.011613	-0.054917	0.269192
C	2.086840	1.146368	0.530119
C	2.801771	1.205397	-2.016096
C	4.323846	2.084492	-0.223957
C	2.502734	-1.329633	-0.267766
C	0.644859	1.067135	0.255272
C	2.890665	-2.553943	0.109076
C	-1.483813	1.563988	1.222171
C	3.921343	-2.855410	1.153680
C	2.271677	-3.768982	-0.514823
C	-2.156041	2.369316	0.113961
C	-2.073231	0.180140	1.115376
C	-3.112159	0.149720	0.264531
C	-3.229385	1.444415	-0.409061
C	-1.555097	-0.933294	1.943328
C	-4.036514	-0.987713	-0.013472
C	-3.540592	-1.996183	-1.007821
C	-2.343283	-2.024156	-1.579682
H	3.748828	-0.155936	1.057353
H	2.322550	1.698430	1.432082
H	2.461066	2.197100	-2.318111
H	3.698563	0.978380	-2.595284
H	2.039728	0.490143	-2.308754
H	4.114228	3.118340	-0.504781
H	4.567073	2.069980	0.838978
H	5.210854	1.764232	-0.773641
H	1.745582	-1.274629	-1.040485
H	-1.759240	1.967881	2.198719
H	4.500797	-1.990158	1.469510
H	4.623984	-3.607540	0.787561
H	3.450505	-3.282353	2.043444
H	3.020576	-4.366965	-1.040476
H	1.484316	-3.513604	-1.223920
H	1.839086	-4.420955	0.248607
H	-1.477058	2.649568	-0.692066
H	-2.604251	3.291638	0.485709
H	-2.234007	-1.784000	1.952737
H	-0.594208	-1.285412	1.557811
H	-1.382804	-0.611122	2.971564
H	-4.996009	-0.598052	-0.365883
H	-4.270395	-1.513373	0.917711
H	-4.256828	-2.774970	-1.251242
H	-2.082018	-2.808123	-2.278632
H	-1.583165	-1.280659	-1.379121

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	1.337722
O1	C12	1.428901
O2	C10	1.209511
O3	C18	1.217148
C4	C5	1.495136
C4	C6	1.514527
C4	C8	1.511257
C4	C7	1.509086
C5	C6	1.538302
C5	H23	1.083923
C5	C9	1.473833
C6	H24	1.083452
C6	C10	1.470078
C7	H26	1.091435
C7	H25	1.091223
C7	H27	1.085332
C8	H28	1.091624
C8	H29	1.090505
C8	H30	1.091560
C9	C11	1.338445
C9	H31	1.083236
C11	C14	1.499572
C11	C13	1.498124
C12	H32	1.092079
C12	C16	1.507930
C12	C15	1.525966
C13	H33	1.088199
C13	H34	1.092450
C13	H35	1.093457
C14	H37	1.089942
C14	H38	1.093174
C14	H36	1.093044
C15	H39	1.090522
C15	C18	1.510318
C15	H40	1.090764
C16	C17	1.343218
C16	C19	1.481115
C17	C18	1.464139
C17	C20	1.491801
C19	H43	1.091214
C19	H42	1.093580
C19	H41	1.088443
C20	H45	1.094587
C20	C21	1.500560
C20	H44	1.093919
C21	C22	1.327161
C21	H46	1.085706
C22	H48	1.082031
C22	H47	1.082310

Solvation input


CPCM Dielectric	-0.03745213Eh
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	-965.41342276	Eh
Nuclear Repulsion	1874.88918794	Eh
Electronic Energy	-2840.30261069	Eh
One Electron Energy	-5036.88965296	Eh
Two Electron Energy	2196.58704226	Eh
Potential Energy	-1926.41013735	Eh
Kinetic Energy	960.99671459	Eh
Virial Ratio	2.00459597
Dispersion correction	-0.024904492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65886	-17.62826	2.03061
y	-13.92260	13.33614	-0.58646
z	0.67618	1.96181	2.63799
μ [Debye]			8.59198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41342276	Eh
Final Single Point Energy	-965.43832725
CPCM Dielectric	-0.03745213	Eh
Nuclear Repulsion	1874.88918794	Eh
Dispersion correction	-0.024904492	Eh

Report data

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