Phenothrin_RS_CONF316_water

Title:	Phenothrin_RS_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409956
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_CONF316_water
O	-1.664135	2.043734	0.399019
O	-0.646160	0.099517	0.827400
O	3.503091	0.831640	-1.586071
C	-3.076255	-1.150113	-0.675897
C	-3.452140	-1.150501	0.763023
C	-2.940029	0.138406	0.122801
C	-4.195371	-1.139766	-1.689943
C	-1.860437	-1.904891	-1.153457
C	-2.681633	-1.895078	1.791118
C	-1.635171	0.708567	0.486982
C	-2.539949	-1.511940	3.061999
C	-1.767733	-2.333592	4.047162
C	-3.095665	-0.228819	3.597679
C	-0.440375	2.762789	0.613461
C	0.466023	2.620211	-0.575177
C	1.606773	1.834941	-0.493425
C	0.132753	3.227248	-1.783765
C	2.380009	1.620033	-1.626116
C	0.932947	3.035815	-2.898752
C	2.053041	2.217821	-2.832435
C	3.455818	-0.356118	-0.897107
C	4.613013	-0.748169	-0.239377
C	2.324251	-1.164189	-0.884610
C	4.636480	-1.959444	0.437706
C	2.359261	-2.366036	-0.192299
C	3.509965	-2.769253	0.472496
H	-4.520809	-1.097377	0.956348
H	-3.698652	0.884215	-0.082770
H	-4.514027	-2.158864	-1.917275
H	-3.873525	-0.675869	-2.624165
H	-5.066383	-0.592792	-1.327821
H	-1.429095	-1.423007	-2.032757
H	-2.156056	-2.913291	-1.447842
H	-1.075832	-2.003681	-0.408521
H	-2.226601	-2.830832	1.478798
H	-0.940008	-1.757568	4.468877
H	-1.355624	-3.236564	3.597297
H	-2.396623	-2.631008	4.889989
H	-3.627186	-0.397576	4.536211
H	-3.779951	0.263856	2.910475
H	-2.288585	0.472606	3.823941
H	0.047062	2.435462	1.532636
H	-0.752329	3.797199	0.746773
H	1.874966	1.374188	0.449197
H	-0.750713	3.849916	-1.852113
H	0.677064	3.511677	-3.836055
H	2.665912	2.045460	-3.707891
H	5.487125	-0.109971	-0.258991
H	1.422379	-0.869753	-1.406373
H	5.540043	-2.262897	0.949801
H	1.476080	-2.991383	-0.179200
H	3.528565	-3.707743	1.009952

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	1.338375
O1	C14	1.435484
O2	C10	1.210359
O3	C18	1.372764
O3	C21	1.373927
C4	C6	1.522090
C4	C7	1.510237
C4	C8	1.508631
C4	C5	1.487206
C5	C9	1.484943
C5	H27	1.087313
C5	C6	1.527555
C6	C10	1.469818
C6	H28	1.083513
C7	H30	1.091584
C7	H31	1.090401
C7	H29	1.091688
C8	H32	1.091529
C8	H34	1.086413
C8	H33	1.091294
C9	H35	1.086385
C9	C11	1.334919
C11	C12	1.497323
C11	C13	1.497389
C12	H36	1.093058
C12	H37	1.089757
C12	H38	1.092848
C13	H39	1.091712
C13	H41	1.092964
C13	H40	1.087762
C14	H43	1.088619
C14	C15	1.501581
C14	H42	1.090697
C15	C16	1.387315
C15	C17	1.392928
C16	C18	1.388189
C16	H44	1.082939
C17	C19	1.385696
C17	H45	1.083005
C18	C20	1.385447
C19	C20	1.388569
C19	H46	1.081877
C20	H47	1.082471
C21	C22	1.387593
C21	C23	1.390532
C22	H48	1.082475
C22	C24	1.387869
C23	H49	1.082729
C23	C25	1.387428
C24	H50	1.082013
C24	C26	1.387817
C25	H51	1.082238
C25	C26	1.388761
C26	H52	1.081651

Solvation input


CPCM Dielectric	-0.03108962Eh
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	-1117.85193070	Eh
Nuclear Repulsion	2330.10499306	Eh
Electronic Energy	-3447.95692376	Eh
One Electron Energy	-6150.95029274	Eh
Two Electron Energy	2702.99336898	Eh
Potential Energy	-2230.67152301	Eh
Kinetic Energy	1112.81959231	Eh
Virial Ratio	2.00452215
Dispersion correction	-0.027103435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.83264	19.49910	-1.33354
y	-12.47565	12.82372	0.34807
z	9.76675	-9.70559	0.06117
μ [Debye]			3.50660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8519307	Eh
Final Single Point Energy	-1117.87903414
CPCM Dielectric	-0.03108962	Eh
Nuclear Repulsion	2330.10499306	Eh
Dispersion correction	-0.027103435	Eh

Report data

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