Phenothrin_RR_CONF48_water

Title:	Phenothrin_RR_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410380
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF48_water
O	0.659811	-2.118579	-1.473680
O	0.177222	-2.822054	0.591676
O	2.643537	2.192262	0.452737
C	-2.787490	-2.556620	-0.421261
C	-2.422161	-1.364269	0.401609
C	-1.517448	-1.791409	-0.751213
C	-3.881230	-2.452729	-1.457382
C	-2.724550	-3.919613	0.223711
C	-3.149129	-0.081830	0.337300
C	-0.172576	-2.303075	-0.444753
C	-3.128217	0.886022	1.261428
C	-3.954706	2.125177	1.090034
C	-2.307021	0.859084	2.514030
C	2.050332	-2.384492	-1.252632
C	2.636744	-1.414926	-0.264327
C	2.379435	-0.055154	-0.414103
C	3.404018	-1.862025	0.802394
C	2.853738	0.842203	0.530899
C	3.907166	-0.949110	1.719955
C	3.624506	0.401426	1.600673
C	1.556048	2.710767	-0.206544
C	1.776193	3.854665	-0.960528
C	0.278864	2.174036	-0.088292
C	0.709353	4.469686	-1.600195
C	-0.774481	2.789646	-0.749677
C	-0.568422	3.937493	-1.503304
H	-2.014883	-1.616851	1.374699
H	-1.574331	-1.187904	-1.649787
H	-4.863744	-2.556249	-0.992835
H	-3.777531	-3.252791	-2.192539
H	-3.865270	-1.509526	-2.001496
H	-2.450252	-4.686251	-0.503285
H	-3.709675	-4.178406	0.616330
H	-2.022622	-3.972740	1.052625
H	-3.766050	0.080755	-0.541101
H	-4.530235	2.112774	0.164834
H	-3.326260	3.019501	1.086643
H	-4.654436	2.245391	1.921256
H	-1.643311	0.000749	2.588972
H	-2.948670	0.864983	3.398612
H	-1.690909	1.759268	2.577188
H	2.508161	-2.268644	-2.234857
H	2.205789	-3.416074	-0.931202
H	1.800124	0.292273	-1.260349
H	3.597787	-2.920200	0.924240
H	4.504888	-1.294325	2.553181
H	3.995871	1.110483	2.329420
H	2.775588	4.263049	-1.040464
H	0.095825	1.288010	0.506817
H	0.884463	5.363697	-2.183882
H	-1.764931	2.361366	-0.671018
H	-1.397815	4.409982	-2.012174

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	1.336263
O1	C14	1.432871
O2	C10	1.210737
O3	C18	1.368559
O3	C21	1.373365
C4	C5	1.494082
C4	C8	1.509205
C4	C6	1.519020
C4	C7	1.510168
C5	C9	1.475557
C5	H27	1.084701
C5	C6	1.526418
C6	H28	1.083923
C6	C10	1.471190
C7	H30	1.091471
C7	H31	1.089012
C7	H29	1.091721
C8	H32	1.091557
C8	H33	1.091602
C8	H34	1.087485
C9	C11	1.338352
C9	H35	1.085640
C11	C13	1.498032
C11	C12	1.499322
C12	H37	1.093056
C12	H36	1.089671
C12	H38	1.093162
C13	H41	1.092664
C13	H39	1.087597
C13	H40	1.092810
C14	C15	1.503557
C14	H43	1.091625
C14	H42	1.089860
C15	C17	1.387984
C15	C16	1.391984
C16	H44	1.082792
C16	C18	1.386810
C17	H45	1.082648
C17	C19	1.388701
C18	C20	1.390246
C19	H46	1.081994
C19	C20	1.384945
C20	H47	1.082472
C21	C23	1.390418
C21	C22	1.387609
C22	H48	1.082570
C22	C24	1.387650
C23	C25	1.387783
C23	H49	1.082913
C24	H50	1.081947
C24	C26	1.387561
C25	C26	1.388512
C25	H51	1.081944
C26	H52	1.081706

Solvation input


CPCM Dielectric	-0.02947961Eh
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	-1117.85580285	Eh
Nuclear Repulsion	2342.91749282	Eh
Electronic Energy	-3460.77329568	Eh
One Electron Energy	-6175.52479538	Eh
Two Electron Energy	2714.75149970	Eh
Potential Energy	-2230.65575797	Eh
Kinetic Energy	1112.79995512	Eh
Virial Ratio	2.00454336
Dispersion correction	-0.027816515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.96155	25.16045	-0.80110
y	-3.45391	3.73716	0.28324
z	2.66386	-3.58618	-0.92232
μ [Debye]			3.18757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85580285	Eh
Final Single Point Energy	-1117.88361937
CPCM Dielectric	-0.02947961	Eh
Nuclear Repulsion	2342.91749282	Eh
Dispersion correction	-0.027816515	Eh

Report data

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