Phenothrin_RR_CONF94_water

Title:	Phenothrin_RR_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410362
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_CONF94_water
O	0.122112	-2.193796	-0.094215
O	-0.575722	-0.842058	-1.742213
O	3.326755	1.652377	1.037893
C	-2.360644	0.237966	0.648980
C	-3.190070	-0.539845	-0.312923
C	-1.912757	-1.154926	0.220582
C	-2.801809	0.347456	2.087873
C	-1.619982	1.458819	0.160698
C	-4.500212	-1.134521	0.061039
C	-0.752944	-1.354648	-0.659850
C	-5.005767	-2.250980	-0.469517
C	-6.343014	-2.780412	-0.051997
C	-4.295195	-3.062592	-1.507871
C	1.337578	-2.506692	-0.767082
C	2.491340	-1.671421	-0.281227
C	2.323508	-0.364711	0.163476
C	3.766820	-2.227522	-0.312428
C	3.433537	0.378194	0.545986
C	4.864409	-1.477803	0.081527
C	4.708205	-0.167671	0.506461
C	2.372528	2.515388	0.558680
C	2.076403	2.619817	-0.795281
C	1.755778	3.343981	1.485509
C	1.146974	3.561752	-1.213016
C	0.838481	4.290527	1.051118
C	0.526361	4.401029	-0.296802
H	-3.113500	-0.201980	-1.343854
H	-2.029120	-1.916751	0.982857
H	-3.506660	1.171616	2.214245
H	-1.943889	0.545322	2.732943
H	-3.282507	-0.561568	2.449027
H	-1.385530	1.422148	-0.900905
H	-0.686976	1.597787	0.711630
H	-2.232799	2.347043	0.326001
H	-5.086471	-0.603654	0.805895
H	-6.252894	-3.794733	0.345254
H	-7.024241	-2.843534	-0.904280
H	-6.811887	-2.159135	0.710637
H	-4.902259	-3.143427	-2.413153
H	-4.134877	-4.084675	-1.155299
H	-3.328213	-2.650082	-1.790426
H	1.223083	-2.402803	-1.847923
H	1.530277	-3.559241	-0.560720
H	1.341208	0.086528	0.222669
H	3.900095	-3.251004	-0.640671
H	5.852961	-1.916896	0.059772
H	5.561874	0.421567	0.815581
H	2.564236	1.982233	-1.521681
H	1.999369	3.253062	2.536450
H	0.914891	3.643387	-2.266851
H	0.363452	4.939671	1.774911
H	-0.192385	5.136671	-0.631867

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	1.424083
O1	C10	1.337847
O2	C10	1.210647
O3	C18	1.370006
O3	C21	1.372947
C4	C5	1.489361
C4	C8	1.509133
C4	C7	1.508982
C4	C6	1.524558
C5	H27	1.087582
C5	C9	1.486593
C5	C6	1.514754
C6	H28	1.083965
C6	C10	1.469767
C7	H31	1.089875
C7	H30	1.091464
C7	H29	1.091799
C8	H33	1.092400
C8	H34	1.091701
C8	H32	1.087802
C9	C11	1.335498
C9	H35	1.086430
C11	C12	1.497615
C11	C13	1.497266
C12	H38	1.089696
C12	H36	1.093059
C12	H37	1.092905
C13	H40	1.093006
C13	H39	1.092976
C13	H41	1.088603
C14	C15	1.504958
C14	H42	1.091842
C14	H43	1.089760
C15	C17	1.391787
C15	C16	1.390475
C16	C18	1.389383
C16	H44	1.082605
C17	H45	1.083061
C17	C19	1.386355
C18	C20	1.387195
C19	C20	1.386151
C19	H46	1.081902
C20	H47	1.082362
C21	C22	1.389894
C21	C23	1.387789
C22	H48	1.082659
C22	C24	1.387654
C23	H49	1.082626
C23	C25	1.387832
C24	H50	1.082171
C24	C26	1.388882
C25	H51	1.082089
C25	C26	1.387991
C26	H52	1.081681

Solvation input


CPCM Dielectric	-0.02876167Eh
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	-1117.85558831	Eh
Nuclear Repulsion	2296.38224984	Eh
Electronic Energy	-3414.23783815	Eh
One Electron Energy	-6082.59064293	Eh
Two Electron Energy	2668.35280479	Eh
Potential Energy	-2230.64160420	Eh
Kinetic Energy	1112.78601590	Eh
Virial Ratio	2.00455575
Dispersion correction	-0.027240035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.81950	28.23654	-0.58296
y	-6.21646	5.50585	-0.71061
z	0.73838	-0.29350	0.44488
μ [Debye]			2.59553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85558831	Eh
Final Single Point Energy	-1117.88282834
CPCM Dielectric	-0.02876167	Eh
Nuclear Repulsion	2296.38224984	Eh
Dispersion correction	-0.027240035	Eh

Report data

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