Phenothrin_RS_CONF11_octanol

Title:	Phenothrin_RS_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417048
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_CONF11_octanol
O	-1.727461	2.066588	0.088887
O	-2.043625	0.623036	-1.587844
O	3.219622	1.007630	-0.299874
C	-3.373265	-1.200824	0.571148
C	-1.914875	-1.504766	0.727204
C	-2.393187	-0.052575	0.697689
C	-4.252622	-1.417345	1.779782
C	-4.074840	-1.504518	-0.728473
C	-1.099758	-2.106370	-0.350423
C	-2.052946	0.864432	-0.404879
C	-0.514371	-3.307627	-0.289673
C	0.289867	-3.826503	-1.443289
C	-0.604031	-4.244153	0.875710
C	-1.262008	3.071490	-0.799506
C	0.231174	3.026948	-1.000624
C	1.013370	1.982168	-0.525133
C	0.831464	4.084872	-1.677381
C	2.390782	2.005983	-0.719347
C	2.203437	4.091569	-1.872640
C	2.994040	3.058899	-1.393202
C	2.789480	0.077954	0.611778
C	2.353631	0.455000	1.876115
C	2.857026	-1.259236	0.253013
C	1.964041	-0.524041	2.777857
C	2.483520	-2.230151	1.172548
C	2.025696	-1.867960	2.430908
H	-1.626828	-1.804770	1.729529
H	-2.383753	0.432694	1.666612
H	-5.139523	-0.781152	1.739366
H	-3.729096	-1.197838	2.711417
H	-4.591009	-2.454560	1.827094
H	-4.908863	-0.818578	-0.889134
H	-4.487281	-2.514692	-0.684362
H	-3.431091	-1.456777	-1.601883
H	-0.975545	-1.539164	-1.265186
H	0.332833	-3.117156	-2.269809
H	-0.127823	-4.762445	-1.825026
H	1.315762	-4.051186	-1.138338
H	0.388420	-4.593293	1.171521
H	-1.172098	-5.138051	0.602307
H	-1.081400	-3.812796	1.753662
H	-1.538481	4.018312	-0.334054
H	-1.779114	3.021222	-1.760256
H	0.566402	1.152452	0.004849
H	0.227654	4.905581	-2.046240
H	2.668551	4.916542	-2.396699
H	4.066789	3.066630	-1.539753
H	2.314290	1.500756	2.155184
H	3.202361	-1.537543	-0.734873
H	1.617823	-0.232122	3.760938
H	2.543250	-3.274818	0.895892
H	1.725522	-2.627618	3.140666

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	C14	1.419759
O1	C10	1.339748
O2	C10	1.207379
O3	C21	1.371287
O3	C18	1.363687
C4	C7	1.510280
C4	C6	1.514939
C4	C5	1.497877
C4	C8	1.507797
C5	H27	1.085186
C5	C9	1.479062
C5	C6	1.529219
C6	H28	1.083691
C6	C10	1.473880
C7	H29	1.092231
C7	H30	1.090966
C7	H31	1.092044
C8	H34	1.086065
C8	H33	1.092019
C8	H32	1.091751
C9	C11	1.337680
C9	H35	1.083486
C11	C13	1.497744
C11	C12	1.498953
C12	H36	1.090025
C12	H38	1.093590
C12	H37	1.093698
C13	H40	1.093848
C13	H41	1.088462
C13	H39	1.092869
C14	H43	1.092230
C14	H42	1.090667
C14	C15	1.507324
C15	C17	1.391960
C15	C16	1.389060
C16	C18	1.391240
C16	H44	1.081245
C17	H45	1.083608
C17	C19	1.385814
C18	C20	1.388032
C19	H46	1.082381
C19	C20	1.386117
C20	H47	1.082741
C21	C22	1.389488
C21	C23	1.386128
C22	H48	1.083066
C22	C24	1.386881
C23	H49	1.082880
C23	C25	1.388426
C24	C26	1.389350
C24	H50	1.082373
C25	C26	1.387175
C25	H51	1.082329
C26	H52	1.082100

Solvation input


CPCM Dielectric	-0.02611963Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86607934	Eh
Nuclear Repulsion	2366.22632150	Eh
Electronic Energy	-3484.09240084	Eh
One Electron Energy	-6222.38037034	Eh
Two Electron Energy	2738.28796949	Eh
Potential Energy	-2230.65673400	Eh
Kinetic Energy	1112.79065466	Eh
Virial Ratio	2.00456099
Dispersion correction	-0.028864939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.69788	15.16138	-0.53650
y	-21.82268	21.60548	-0.21720
z	3.88445	-2.58914	1.29531
μ [Debye]			3.60616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86607934	Eh
Final Single Point Energy	-1117.89494428
CPCM Dielectric	-0.02611963	Eh
Nuclear Repulsion	2366.2263215	Eh
Dispersion correction	-0.028864939	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License