Phenothrin_RR_CONF126_water

Title:	Phenothrin_RR_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461917
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF126_water
O	0.672206	-2.742846	0.190477
O	-0.102648	-1.095416	1.495538
O	2.998047	2.237490	-0.169619
C	-2.895663	-2.293628	0.676316
C	-2.591974	-1.073403	-0.134774
C	-1.563835	-2.193750	-0.046406
C	-3.851887	-3.332218	0.139474
C	-2.965470	-2.158402	2.177727
C	-3.212896	-0.784588	-1.440922
C	-0.288589	-1.935158	0.642482
C	-3.563401	0.421313	-1.901152
C	-4.140177	0.577529	-3.275986
C	-3.403416	1.705170	-1.143614
C	2.029537	-2.511150	0.612209
C	2.629259	-1.412014	-0.215553
C	2.611872	-0.103191	0.249110
C	3.129615	-1.684988	-1.485722
C	3.032672	0.928975	-0.577713
C	3.594672	-0.650412	-2.283707
C	3.532511	0.664304	-1.843820
C	1.954983	2.659056	0.621228
C	2.258344	3.514470	1.669503
C	0.640008	2.285964	0.365201
C	1.234695	3.999384	2.472588
C	-0.369812	2.764995	1.186480
C	-0.080181	3.621236	2.241253
H	-2.335207	-0.204865	0.462124
H	-1.479000	-2.826747	-0.922459
H	-3.740768	-3.502436	-0.930387
H	-4.884484	-3.030308	0.324348
H	-3.692643	-4.288283	0.640996
H	-2.373597	-1.332359	2.564516
H	-2.631348	-3.074524	2.668472
H	-4.000175	-1.984951	2.479057
H	-3.369404	-1.637197	-2.094948
H	-4.189246	-0.368808	-3.813831
H	-3.543171	1.273248	-3.871510
H	-5.148491	0.997127	-3.234190
H	-2.571650	2.289209	-1.544639
H	-3.228751	1.567827	-0.079244
H	-4.294479	2.325969	-1.251380
H	2.538312	-3.457305	0.437142
H	2.075193	-2.291507	1.678921
H	2.253240	0.106845	1.247865
H	3.156418	-2.704453	-1.849842
H	3.992104	-0.862508	-3.267386
H	3.868760	1.475383	-2.476908
H	3.286304	3.798462	1.855421
H	0.397671	1.626829	-0.458959
H	1.473032	4.667716	3.289415
H	-1.392350	2.468098	0.992724
H	-0.874189	3.991443	2.875768

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	1.440100
O1	C10	1.334090
O2	C10	1.211382
O3	C21	1.375187
O3	C18	1.371113
C4	C8	1.509104
C4	C5	1.496343
C4	C7	1.510375
C4	C6	1.518575
C5	C9	1.474782
C5	C6	1.523173
C5	H27	1.084700
C6	H28	1.084136
C6	C10	1.472307
C7	H30	1.091597
C7	H29	1.089001
C7	H31	1.091303
C8	H34	1.091558
C8	H32	1.087321
C8	H33	1.091672
C9	C11	1.337484
C9	H35	1.085904
C11	C12	1.499081
C11	C13	1.499249
C12	H38	1.092935
C12	H36	1.089605
C12	H37	1.093202
C13	H41	1.091329
C13	H40	1.087315
C13	H39	1.092592
C14	H43	1.090047
C14	H42	1.088444
C14	C15	1.500985
C15	C16	1.388968
C15	C17	1.392193
C16	H44	1.081778
C16	C18	1.387831
C17	H45	1.082871
C17	C19	1.386869
C18	C20	1.386693
C19	H46	1.081925
C19	C20	1.387747
C20	H47	1.082457
C21	C22	1.386593
C21	C23	1.390650
C22	H48	1.082552
C22	C24	1.388504
C23	C25	1.386977
C23	H49	1.082786
C24	H50	1.081979
C24	C26	1.387592
C25	C26	1.389094
C25	H51	1.082254
C26	H52	1.081717

Solvation input


CPCM Dielectric	-0.03014279Eh
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	-1117.85515716	Eh
Nuclear Repulsion	2311.72657707	Eh
Electronic Energy	-3429.58173422	Eh
One Electron Energy	-6113.62882544	Eh
Two Electron Energy	2684.04709122	Eh
Potential Energy	-2230.66462467	Eh
Kinetic Energy	1112.80946752	Eh
Virial Ratio	2.00453419
Dispersion correction	-0.026205755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.66951	27.98696	-0.68255
y	-5.07879	4.26571	-0.81308
z	-4.29763	3.65950	-0.63812
μ [Debye]			3.14832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85515716	Eh
Final Single Point Energy	-1117.88136291
CPCM Dielectric	-0.03014279	Eh
Nuclear Repulsion	2311.72657707	Eh
Dispersion correction	-0.026205755	Eh

Report data

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