Phenothrin_RS_CONF102_water

Title:	Phenothrin_RS_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416846
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_RS_CONF102_water
O	-1.875365	0.474743	-1.126198
O	-2.530337	2.307734	-0.041708
O	2.867302	1.131191	0.821702
C	-4.236392	-0.886550	0.306555
C	-2.974161	-1.254927	1.004841
C	-3.289865	0.220904	0.747912
C	-5.517202	-0.968614	1.103152
C	-4.440155	-1.207407	-1.153226
C	-1.865218	-1.987552	0.349152
C	-2.540626	1.100155	-0.162926
C	-0.640817	-2.101007	0.869611
C	0.426168	-2.907399	0.196812
C	-0.248134	-1.432975	2.154266
C	-1.131945	1.270739	-2.050712
C	0.078094	1.911308	-1.431218
C	0.915610	1.179558	-0.595357
C	0.378080	3.237350	-1.720612
C	2.044802	1.785049	-0.061566
C	1.512243	3.828102	-1.183995
C	2.354517	3.105458	-0.353646
C	3.294541	-0.144631	0.557343
C	3.512460	-0.967017	1.654904
C	3.562044	-0.595077	-0.729595
C	3.997457	-2.252059	1.461468
C	4.038551	-1.887106	-0.907431
C	4.257904	-2.720651	0.180772
H	-3.095631	-1.494766	2.057868
H	-3.627250	0.770785	1.618628
H	-5.355828	-0.740472	2.157236
H	-5.940988	-1.972861	1.041073
H	-6.262764	-0.269512	0.719906
H	-5.125503	-0.489916	-1.607716
H	-4.894858	-2.195425	-1.246513
H	-3.529255	-1.214495	-1.744448
H	-2.081127	-2.494555	-0.586246
H	1.262660	-2.270437	-0.103062
H	0.056274	-3.417152	-0.692682
H	0.838256	-3.661155	0.872875
H	-0.412871	-2.094011	3.008702
H	-0.807824	-0.517373	2.339028
H	0.811953	-1.181687	2.156849
H	-1.773077	2.022711	-2.513913
H	-0.832772	0.568184	-2.828077
H	0.686760	0.146884	-0.355532
H	-0.280056	3.809808	-2.362105
H	1.742852	4.860606	-1.410414
H	3.238945	3.561665	0.071898
H	3.304956	-0.601091	2.652586
H	3.407796	0.045620	-1.588424
H	4.163902	-2.890184	2.319358
H	4.244215	-2.238615	-1.909982
H	4.628959	-3.725785	0.032091

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	1.327255
O1	C14	1.428639
O2	C10	1.213691
O3	C21	1.371182
O3	C18	1.372661
C4	C8	1.508453
C4	C5	1.488802
C4	C7	1.510555
C4	C6	1.522223
C5	H27	1.086804
C5	C9	1.482033
C5	C6	1.530934
C6	C10	1.471077
C6	H28	1.083672
C7	H29	1.090497
C7	H30	1.091769
C7	H31	1.091551
C8	H34	1.085971
C8	H33	1.091621
C8	H32	1.091355
C9	C11	1.335256
C9	H35	1.085651
C11	C13	1.500268
C11	C12	1.497125
C12	H37	1.089894
C12	H38	1.093172
C12	H36	1.093327
C13	H39	1.092780
C13	H40	1.088906
C13	H41	1.089466
C14	H43	1.089672
C14	H42	1.091360
C14	C15	1.502763
C15	C17	1.390010
C15	C16	1.391242
C16	H44	1.084575
C16	C18	1.388030
C17	C19	1.386821
C17	H45	1.082758
C18	C20	1.387341
C19	H46	1.081901
C19	C20	1.386044
C20	H47	1.082324
C21	C23	1.389485
C21	C22	1.388686
C22	C24	1.387073
C22	H48	1.082741
C23	H49	1.082531
C23	C25	1.388533
C24	H50	1.082073
C24	C26	1.388378
C25	H51	1.082111
C25	C26	1.388200
C26	H52	1.081703

Solvation input


CPCM Dielectric	-0.03269595Eh
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	-1117.85082674	Eh
Nuclear Repulsion	2366.73027013	Eh
Electronic Energy	-3484.58109687	Eh
One Electron Energy	-6223.20486215	Eh
Two Electron Energy	2738.62376528	Eh
Potential Energy	-2230.67139994	Eh
Kinetic Energy	1112.82057320	Eh
Virial Ratio	2.00452027
Dispersion correction	-0.030408001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.79483	14.78845	-0.00638
y	-16.57795	14.98553	-1.59242
z	2.00471	-2.76561	-0.76090
μ [Debye]			4.48598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85082674	Eh
Final Single Point Energy	-1117.88123474
CPCM Dielectric	-0.03269595	Eh
Nuclear Repulsion	2366.73027013	Eh
Dispersion correction	-0.030408001	Eh

Report data

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