Phenothrin_RS_CONF333_water

Title:	Phenothrin_RS_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409945
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_CONF333_water
O	-1.961149	1.809775	-1.433133
O	-1.551613	1.642213	0.754367
O	2.691323	-0.057701	-2.018480
C	-2.124837	-1.398831	-0.114150
C	-3.251255	-0.945621	0.765502
C	-2.805694	-0.065495	-0.391369
C	-2.417461	-2.495406	-1.107874
C	-0.711137	-1.442545	0.409585
C	-3.074272	-0.614661	2.192806
C	-2.058295	1.194427	-0.248087
C	-3.928407	-0.922455	3.176330
C	-3.612764	-0.562609	4.597101
C	-5.238141	-1.628389	3.000525
C	-1.118146	2.959081	-1.505831
C	0.333843	2.624839	-1.299342
C	0.858985	1.411803	-1.736718
C	1.169214	3.545641	-0.679911
C	2.202308	1.138120	-1.545321
C	2.518401	3.264293	-0.509540
C	3.046827	2.057280	-0.937254
C	3.266885	-0.931979	-1.134107
C	4.180648	-1.837498	-1.659430
C	2.940657	-0.961447	0.216825
C	4.767413	-2.777987	-0.826326
C	3.542087	-1.905297	1.038398
C	4.456679	-2.815085	0.526927
H	-4.194157	-1.428216	0.535337
H	-3.465396	-0.073347	-1.251679
H	-1.755249	-2.424887	-1.972968
H	-3.445648	-2.453291	-1.468560
H	-2.264164	-3.475565	-0.651767
H	0.000372	-1.399568	-0.417055
H	-0.543947	-2.385430	0.933974
H	-0.463400	-0.640414	1.100304
H	-2.160367	-0.109810	2.478710
H	-4.391040	0.078323	5.019297
H	-2.660202	-0.041627	4.689766
H	-3.573010	-1.453045	5.230118
H	-5.475350	-1.877220	1.968873
H	-6.056089	-1.017431	3.389982
H	-5.251382	-2.558772	3.574207
H	-1.441484	3.724123	-0.797271
H	-1.279070	3.352210	-2.509690
H	0.233951	0.669492	-2.218754
H	0.766348	4.485322	-0.323191
H	3.163005	3.988680	-0.029660
H	4.096874	1.833386	-0.796992
H	4.426080	-1.806287	-2.713493
H	2.223117	-0.267269	0.634819
H	5.478383	-3.480790	-1.240673
H	3.285349	-1.924837	2.089431
H	4.921413	-3.545784	1.175080

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	1.338815
O1	C14	1.427180
O2	C10	1.209195
O3	C18	1.375864
O3	C21	1.370310
C4	C8	1.508230
C4	C5	1.499335
C4	C7	1.508507
C4	C6	1.522564
C5	C9	1.475823
C5	H27	1.083946
C5	C6	1.520361
C6	C10	1.471917
C6	H28	1.084159
C7	H31	1.091900
C7	H30	1.090430
C7	H29	1.091735
C8	H34	1.087143
C8	H33	1.091773
C8	H32	1.091525
C9	H35	1.082515
C9	C11	1.338508
C11	C13	1.498217
C11	C12	1.499236
C12	H37	1.089671
C12	H36	1.093049
C12	H38	1.093237
C13	H39	1.087424
C13	H40	1.092696
C13	H41	1.093114
C14	H42	1.091739
C14	H43	1.090037
C14	C15	1.504203
C15	C16	1.392310
C15	C17	1.389034
C16	C18	1.384215
C16	H44	1.083537
C17	H45	1.082844
C17	C19	1.388700
C18	C20	1.388457
C19	H46	1.081913
C19	C20	1.385299
C20	H47	1.082775
C21	C23	1.390076
C21	C22	1.389565
C22	H48	1.082709
C22	C24	1.386678
C23	C25	1.388363
C23	H49	1.082343
C24	H50	1.082171
C24	C26	1.388966
C25	C26	1.387730
C25	H51	1.082112
C26	H52	1.081666

Solvation input


CPCM Dielectric	-0.03120172Eh
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	-1117.85297174	Eh
Nuclear Repulsion	2288.96340968	Eh
Electronic Energy	-3406.81638142	Eh
One Electron Energy	-6068.04823442	Eh
Two Electron Energy	2661.23185299	Eh
Potential Energy	-2230.65564223	Eh
Kinetic Energy	1112.80267049	Eh
Virial Ratio	2.00453836
Dispersion correction	-0.026365108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.76698	18.35779	-0.40919
y	-13.48378	13.11545	-0.36833
z	15.36035	-15.60800	-0.24765
μ [Debye]			1.53442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85297174	Eh
Final Single Point Energy	-1117.87933685
CPCM Dielectric	-0.03120172	Eh
Nuclear Repulsion	2288.96340968	Eh
Dispersion correction	-0.026365108	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License