Phenothrin_RR_CONF216_water

Title:	Phenothrin_RR_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417231
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_CONF216_water
O	0.241871	-2.807553	0.651430
O	-0.325795	-2.063555	-1.378748
O	2.654891	1.544552	1.362977
C	-2.303917	-0.411304	0.488169
C	-3.048985	-1.395687	-0.365799
C	-1.863609	-1.867225	0.447923
C	-2.893836	0.059957	1.795046
C	-1.482835	0.655921	-0.194306
C	-4.398755	-1.880186	-0.019560
C	-0.605939	-2.246707	-0.216146
C	-5.405788	-2.118223	-0.866814
C	-6.734263	-2.592655	-0.358809
C	-5.340994	-1.935190	-2.352891
C	1.572543	-3.057643	0.198892
C	2.334010	-1.786269	-0.056502
C	2.135168	-0.668322	0.748026
C	3.257578	-1.727201	-1.092258
C	2.856028	0.489513	0.507364
C	3.983182	-0.564347	-1.314072
C	3.787829	0.555071	-0.521033
C	2.455000	2.800784	0.848578
C	1.704597	3.021025	-0.300615
C	2.990052	3.864904	1.561378
C	1.496056	4.324066	-0.731162
C	2.765225	5.162004	1.123149
C	2.022533	5.398224	-0.025811
H	-2.843154	-1.295637	-1.426066
H	-2.081242	-2.427073	1.351047
H	-2.105351	0.440035	2.447022
H	-3.413744	-0.726697	2.339156
H	-3.601222	0.873747	1.624922
H	-0.630219	0.946293	0.423680
H	-2.095350	1.547089	-0.343036
H	-1.106708	0.356526	-1.170332
H	-4.583027	-2.059478	1.035670
H	-6.988994	-3.568729	-0.779964
H	-7.534000	-1.910412	-0.658849
H	-6.754106	-2.677833	0.727473
H	-4.338670	-1.739149	-2.730078
H	-5.979650	-1.104716	-2.666931
H	-5.719683	-2.823154	-2.864553
H	1.571224	-3.693514	-0.688430
H	2.034883	-3.623407	1.007760
H	1.420958	-0.683791	1.562605
H	3.407627	-2.588397	-1.731254
H	4.704450	-0.525241	-2.119650
H	4.354862	1.459772	-0.700369
H	1.278081	2.193759	-0.854811
H	3.572503	3.677959	2.454622
H	0.910689	4.496709	-1.624763
H	3.181558	5.990050	1.681811
H	1.853440	6.410493	-0.367583

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	1.427594
O1	C10	1.336420
O2	C10	1.209822
O3	C21	1.372108
O3	C18	1.373185
C4	C7	1.509311
C4	C5	1.501132
C4	C8	1.509608
C4	C6	1.521577
C5	H27	1.084685
C5	C9	1.475297
C5	C6	1.513145
C6	H28	1.084632
C6	C10	1.471981
C7	H29	1.091440
C7	H31	1.091600
C7	H30	1.088662
C8	H32	1.092326
C8	H33	1.091547
C8	H34	1.087996
C9	H35	1.086100
C9	C11	1.337392
C11	C12	1.499333
C11	C13	1.498708
C12	H38	1.089797
C12	H37	1.093187
C12	H36	1.093151
C13	H39	1.088740
C13	H41	1.092558
C13	H40	1.093705
C14	C15	1.503812
C14	H43	1.090007
C14	H42	1.091638
C15	C16	1.391621
C15	C17	1.388977
C16	C18	1.384969
C16	H44	1.083455
C17	H45	1.082815
C17	C19	1.388500
C18	C20	1.389299
C19	C20	1.385702
C19	H46	1.081995
C20	H47	1.082669
C21	C23	1.388062
C21	C22	1.390056
C22	C24	1.388084
C22	H48	1.083244
C23	H49	1.082628
C23	C25	1.387465
C24	H50	1.082120
C24	C26	1.388709
C25	H51	1.082172
C25	C26	1.388344
C26	H52	1.081707

Solvation input


CPCM Dielectric	-0.03091115Eh
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	-1117.85661782	Eh
Nuclear Repulsion	2250.11265902	Eh
Electronic Energy	-3367.96927684	Eh
One Electron Energy	-5990.12867734	Eh
Two Electron Energy	2622.15940050	Eh
Potential Energy	-2230.65040018	Eh
Kinetic Energy	1112.79378236	Eh
Virial Ratio	2.00454966
Dispersion correction	-0.025399596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.55323	29.29747	-0.25576
y	-2.40683	2.54169	0.13486
z	-3.64887	3.96174	0.31287
μ [Debye]			1.08285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85661782	Eh
Final Single Point Energy	-1117.88201742
CPCM Dielectric	-0.03091115	Eh
Nuclear Repulsion	2250.11265902	Eh
Dispersion correction	-0.025399596	Eh

Report data

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