Phenothrin_RS_CONF241_water

Title:	Phenothrin_RS_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462384
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_RS_CONF241_water
O	-1.481594	1.502180	-0.647398
O	-1.087923	0.545403	1.336200
O	3.385304	0.701222	-1.707756
C	-1.811814	-2.129151	-0.094202
C	-3.133529	-1.587690	0.322448
C	-2.152338	-0.689536	-0.433442
C	-1.776792	-3.053314	-1.288213
C	-0.763069	-2.465352	0.936262
C	-3.491486	-1.367618	1.746963
C	-1.520525	0.470012	0.209957
C	-4.286975	-0.393660	2.196160
C	-4.648317	-0.286748	3.645761
C	-4.871958	0.665517	1.314654
C	-0.873424	2.714639	-0.230232
C	0.621707	2.719848	-0.407171
C	1.311850	1.646941	-0.950993
C	1.319015	3.873141	-0.049901
C	2.689109	1.732555	-1.124434
C	2.687637	3.948642	-0.241816
C	3.388084	2.874210	-0.776093
C	3.196606	-0.572237	-1.227576
C	3.110123	-1.599730	-2.155478
C	3.146554	-0.838237	0.135631
C	2.982602	-2.909014	-1.711648
C	3.014851	-2.151080	0.563977
C	2.931788	-3.190631	-0.353490
H	-3.970000	-1.874860	-0.310045
H	-2.411102	-0.514612	-1.470730
H	-0.802851	-3.014554	-1.780105
H	-2.534991	-2.791738	-2.027108
H	-1.952904	-4.085533	-0.979849
H	0.238385	-2.302614	0.535449
H	-0.841348	-3.522892	1.195116
H	-0.848359	-1.899523	1.859577
H	-3.103942	-2.087347	2.462579
H	-4.182702	-1.068741	4.245012
H	-5.730408	-0.354028	3.783694
H	-4.345486	0.680247	4.054961
H	-4.622945	0.538353	0.262841
H	-4.526505	1.655145	1.625413
H	-5.961317	0.680061	1.401379
H	-1.135937	2.954365	0.801607
H	-1.316084	3.485706	-0.860508
H	0.797569	0.746878	-1.264282
H	0.784743	4.716336	0.371139
H	3.221490	4.848418	0.033925
H	4.459104	2.925536	-0.922331
H	3.146775	-1.376321	-3.214117
H	3.218860	-0.035632	0.859028
H	2.915412	-3.710381	-2.435746
H	2.977915	-2.359598	1.625184
H	2.827024	-4.211346	-0.011179

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	C10	1.342365
O1	C14	1.419139
O2	C10	1.208822
O3	C21	1.374001
O3	C18	1.374263
C4	C5	1.487853
C4	C6	1.517739
C4	C7	1.510287
C4	C8	1.508229
C5	C9	1.485196
C5	C6	1.529963
C5	H27	1.087289
C6	H28	1.083293
C6	C10	1.468912
C7	H31	1.091595
C7	H30	1.090529
C7	H29	1.091797
C8	H33	1.091569
C8	H32	1.090892
C8	H34	1.086254
C9	C11	1.335356
C9	H35	1.086419
C11	C13	1.497035
C11	C12	1.497779
C12	H37	1.092920
C12	H38	1.092809
C12	H36	1.089684
C13	H40	1.093285
C13	H41	1.092902
C13	H39	1.088342
C14	H43	1.089835
C14	H42	1.091363
C14	C15	1.505573
C15	C17	1.394261
C15	C16	1.386784
C16	C18	1.390775
C16	H44	1.082935
C17	C19	1.384073
C17	H45	1.083374
C18	C20	1.383215
C19	H46	1.081956
C19	C20	1.389418
C20	H47	1.082175
C21	C22	1.387164
C21	C23	1.389818
C22	C24	1.388334
C22	H48	1.082576
C23	C25	1.387221
C23	H49	1.082916
C24	C26	1.387978
C24	H50	1.082137
C25	H51	1.082130
C25	C26	1.388997
C26	H52	1.081671

Solvation input


CPCM Dielectric	-0.03198575Eh
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	-1117.85259381	Eh
Nuclear Repulsion	2329.26197497	Eh
Electronic Energy	-3447.11456878	Eh
One Electron Energy	-6148.86674401	Eh
Two Electron Energy	2701.75217523	Eh
Potential Energy	-2230.65580134	Eh
Kinetic Energy	1112.80320753	Eh
Virial Ratio	2.00453754
Dispersion correction	-0.027552883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.36255	21.33103	-1.03152
y	-11.25416	11.23089	-0.02327
z	9.63977	-10.05081	-0.41104
μ [Debye]			2.82303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85259381	Eh
Final Single Point Energy	-1117.88014669
CPCM Dielectric	-0.03198575	Eh
Nuclear Repulsion	2329.26197497	Eh
Dispersion correction	-0.027552883	Eh

Report data

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