Phenothrin_RS_CONF76_water

Title:	Phenothrin_RS_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445869
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_CONF76_water
O	-1.724280	1.037687	-0.505929
O	-3.857252	1.600657	-0.215005
O	3.264859	0.794027	0.071435
C	-2.567154	-1.860464	-0.761622
C	-2.432679	-1.636552	0.704096
C	-3.296989	-0.686782	-0.131168
C	-3.479457	-2.981834	-1.203951
C	-1.390688	-1.677336	-1.688684
C	-1.160761	-1.214968	1.344736
C	-2.996441	0.746224	-0.285944
C	-1.080782	-0.489415	2.463288
C	0.239218	-0.135931	3.075214
C	-2.278573	0.046982	3.184169
C	-1.349654	2.411378	-0.589116
C	0.133061	2.492133	-0.807765
C	1.001665	1.549427	-0.269560
C	0.647648	3.571938	-1.519145
C	2.369836	1.684896	-0.467269
C	2.017176	3.708342	-1.684781
C	2.889385	2.760545	-1.170453
C	2.989253	-0.550675	0.026587
C	3.329988	-1.305694	1.139874
C	2.441382	-1.153059	-1.099270
C	3.115680	-2.676942	1.125867
C	2.225298	-2.523797	-1.095652
C	2.556999	-3.291041	0.013494
H	-3.047726	-2.284230	1.323733
H	-4.363689	-0.835442	-0.010658
H	-4.326927	-3.107364	-0.529431
H	-2.935062	-3.927572	-1.233927
H	-3.873318	-2.793584	-2.204298
H	-0.893851	-2.639765	-1.826198
H	-0.641284	-0.976477	-1.332463
H	-1.724114	-1.341085	-2.671987
H	-0.237261	-1.556001	0.882420
H	0.297265	-0.478060	4.111759
H	0.377807	0.948385	3.099882
H	1.075986	-0.570312	2.528995
H	-2.329240	-0.355415	4.198546
H	-3.220091	-0.180361	2.687693
H	-2.207442	1.132226	3.288892
H	-1.621504	2.924817	0.337180
H	-1.877333	2.903606	-1.408332
H	0.620276	0.713090	0.303448
H	-0.023621	4.307079	-1.945428
H	2.411307	4.550540	-2.237735
H	3.958157	2.854002	-1.313109
H	3.757734	-0.823518	2.009645
H	2.187134	-0.568150	-1.974126
H	3.380290	-3.263783	1.995625
H	1.797660	-2.992286	-1.972372
H	2.386060	-4.359080	0.007782

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	1.426286
O1	C10	1.323532
O2	C10	1.214942
O3	C18	1.372922
O3	C21	1.373388
C4	C7	1.511761
C4	C5	1.488808
C4	C8	1.508990
C4	C6	1.519099
C5	C9	1.485237
C5	H27	1.087069
C5	C6	1.531914
C6	H28	1.083730
C6	C10	1.472342
C7	H29	1.090385
C7	H31	1.091448
C7	H30	1.091643
C8	H33	1.086141
C8	H32	1.091800
C8	H34	1.091386
C9	H35	1.087608
C9	C11	1.335658
C11	C13	1.497362
C11	C12	1.497266
C12	H36	1.093091
C12	H37	1.093415
C12	H38	1.089598
C13	H41	1.092603
C13	H40	1.088407
C13	H39	1.092452
C14	H42	1.093410
C14	H43	1.091718
C14	C15	1.500924
C15	C17	1.391704
C15	C16	1.390263
C16	C18	1.389004
C16	H44	1.083169
C17	H45	1.082937
C17	C19	1.386235
C18	C20	1.386153
C19	H46	1.081848
C19	C20	1.386939
C20	H47	1.082293
C21	C22	1.387646
C21	C23	1.389454
C22	H48	1.082572
C22	C24	1.387964
C23	C25	1.387670
C23	H49	1.082651
C24	H50	1.082072
C24	C26	1.388026
C25	H51	1.082125
C25	C26	1.388846
C26	H52	1.081647

Solvation input


CPCM Dielectric	-0.02978693Eh
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	-1117.85131843	Eh
Nuclear Repulsion	2404.32042435	Eh
Electronic Energy	-3522.17174278	Eh
One Electron Energy	-6297.71299417	Eh
Two Electron Energy	2775.54125139	Eh
Potential Energy	-2230.65575838	Eh
Kinetic Energy	1112.80443994	Eh
Virial Ratio	2.00453528
Dispersion correction	-0.031877754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34567	10.94145	0.59578
y	-12.12621	11.20660	-0.91960
z	5.76886	-5.85093	-0.08207
μ [Debye]			2.79293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85131843	Eh
Final Single Point Energy	-1117.88319619
CPCM Dielectric	-0.02978693	Eh
Nuclear Repulsion	2404.32042435	Eh
Dispersion correction	-0.031877754	Eh

Report data

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