Phenothrin_RR_CONF115_water

Title:	Phenothrin_RR_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417271
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_CONF115_water
O	0.475220	-2.870124	0.193995
O	-0.186713	-1.306064	1.651955
O	2.743432	2.210890	0.039450
C	-3.082421	-1.965526	0.706945
C	-2.530776	-0.902598	-0.174889
C	-1.732061	-2.187518	0.051975
C	-4.186143	-2.851631	0.179185
C	-3.199451	-1.704929	2.188901
C	-3.073082	-0.586906	-1.519134
C	-0.439877	-2.061735	0.739530
C	-2.375473	-0.002963	-2.497996
C	-3.010381	0.343636	-3.809311
C	-0.927040	0.361657	-2.374561
C	1.861970	-2.604515	0.469648
C	2.289260	-1.408942	-0.332244
C	2.391943	-0.160293	0.266095
C	2.485547	-1.532321	-1.706122
C	2.641365	0.959830	-0.515887
C	2.772183	-0.412614	-2.470164
C	2.833336	0.844503	-1.883071
C	1.803424	2.626607	0.948960
C	0.476361	2.215225	0.899491
C	2.227102	3.532865	1.911680
C	-0.421785	2.710795	1.834203
C	1.314374	4.028101	2.831685
C	-0.011157	3.616412	2.802896
H	-2.114492	-0.051971	0.360514
H	-1.732950	-2.888136	-0.774658
H	-5.158405	-2.371298	0.304857
H	-4.211373	-3.793960	0.729073
H	-4.065824	-3.090955	-0.877325
H	-4.205838	-1.345813	2.412426
H	-2.500577	-0.955050	2.550802
H	-3.044080	-2.620326	2.762811
H	-4.119456	-0.818611	-1.696778
H	-2.929899	1.415018	-4.010433
H	-4.065570	0.073261	-3.840702
H	-2.504796	-0.162820	-4.635195
H	-0.371337	0.027675	-3.254456
H	-0.448133	-0.066792	-1.494426
H	-0.803432	1.447647	-2.327012
H	2.385089	-3.503987	0.150352
H	2.036879	-2.469104	1.537109
H	2.262155	-0.061041	1.336380
H	2.414214	-2.504989	-2.177045
H	2.931025	-0.510747	-3.535862
H	3.033218	1.725126	-2.479923
H	0.133316	1.522128	0.142221
H	3.262300	3.848695	1.937740
H	-1.453379	2.385094	1.795218
H	1.647691	4.734752	3.580368
H	-0.717716	3.998877	3.527203

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	1.438613
O1	C10	1.337350
O2	C10	1.211466
O3	C21	1.372459
O3	C18	1.372577
C4	C8	1.509238
C4	C5	1.487198
C4	C7	1.510601
C4	C6	1.517148
C5	C6	1.529847
C5	H27	1.087895
C5	C9	1.483493
C6	H28	1.083600
C6	C10	1.469113
C7	H29	1.091699
C7	H31	1.089939
C7	H30	1.091328
C8	H34	1.091542
C8	H32	1.091670
C8	H33	1.087067
C9	H35	1.086344
C9	C11	1.336345
C11	C13	1.498713
C11	C12	1.497593
C12	H38	1.092794
C12	H36	1.093063
C12	H37	1.089730
C13	H41	1.094036
C13	H40	1.089751
C13	H39	1.092962
C14	H43	1.090139
C14	H42	1.088418
C14	C15	1.501667
C15	C17	1.393302
C15	C16	1.388408
C16	H44	1.082685
C16	C18	1.388662
C17	C19	1.385519
C17	H45	1.083024
C18	C20	1.385404
C19	H46	1.081930
C19	C20	1.388798
C20	H47	1.082443
C21	C23	1.388393
C21	C22	1.390244
C22	C24	1.387783
C22	H48	1.082368
C23	H49	1.082618
C23	C25	1.387350
C24	C26	1.388209
C24	H50	1.082491
C25	H51	1.082119
C25	C26	1.388290
C26	H52	1.081723

Solvation input


CPCM Dielectric	-0.02896249Eh
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	-1117.85355249	Eh
Nuclear Repulsion	2366.30815466	Eh
Electronic Energy	-3484.16170716	Eh
One Electron Energy	-6222.58448946	Eh
Two Electron Energy	2738.42278230	Eh
Potential Energy	-2230.65653199	Eh
Kinetic Energy	1112.80297949	Eh
Virial Ratio	2.00453860
Dispersion correction	-0.029600489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.87796	22.31929	-0.55867
y	-5.46922	4.79654	-0.67268
z	-7.78217	6.73692	-1.04525
μ [Debye]			3.46390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85355249	Eh
Final Single Point Energy	-1117.88315298
CPCM Dielectric	-0.02896249	Eh
Nuclear Repulsion	2366.30815466	Eh
Dispersion correction	-0.029600489	Eh

Report data

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