Phenothrin_RS_CONF185_water

Title:	Phenothrin_RS_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410002
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_CONF185_water
O	-1.894061	1.853554	-0.878101
O	-3.009049	-0.001810	-1.434752
O	3.005033	0.601299	0.570468
C	-4.980121	0.697370	0.847844
C	-3.840780	0.020255	1.524523
C	-3.574089	1.190854	0.566358
C	-5.810285	1.640365	1.687387
C	-5.799357	-0.015104	-0.200101
C	-3.421038	-1.363998	1.192942
C	-2.838884	0.927112	-0.678233
C	-2.172461	-1.825465	1.300615
C	-1.830019	-3.241575	0.954418
C	-1.016313	-0.983000	1.741591
C	-0.983159	1.657020	-1.971093
C	0.086090	0.670725	-1.596036
C	1.094490	1.066548	-0.721788
C	0.074906	-0.631540	-2.081768
C	2.069025	0.162802	-0.332122
C	1.054479	-1.530612	-1.680730
C	2.051735	-1.146209	-0.798614
C	4.324344	0.263174	0.403500
C	5.071665	0.067974	1.556797
C	4.917975	0.172553	-0.849962
C	6.424798	-0.220749	1.452997
C	6.269772	-0.129094	-0.937654
C	7.028887	-0.327993	0.207707
H	-3.680438	0.309001	2.559900
H	-3.302988	2.122473	1.048791
H	-6.285823	2.401576	1.066278
H	-5.209486	2.151032	2.440772
H	-6.599603	1.093558	2.206722
H	-5.258041	-0.779695	-0.748819
H	-6.197860	0.696972	-0.924775
H	-6.651017	-0.500693	0.280018
H	-4.194459	-2.045941	0.851562
H	-1.088338	-3.271854	0.151173
H	-2.701813	-3.810107	0.631425
H	-1.382993	-3.760213	1.806220
H	-0.571016	-1.388074	2.654291
H	-1.283000	0.054762	1.932589
H	-0.225101	-0.994906	0.987567
H	-0.554296	2.641377	-2.151626
H	-1.513877	1.349324	-2.872326
H	1.125716	2.082679	-0.345663
H	-0.695381	-0.947130	-2.772771
H	1.038738	-2.546402	-2.053061
H	2.803217	-1.858759	-0.483202
H	4.597483	0.147005	2.526784
H	4.342938	0.337160	-1.752205
H	7.005106	-0.370721	2.353872
H	6.730938	-0.202880	-1.913785
H	8.082399	-0.560483	0.129925

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	1.436315
O1	C10	1.338257
O2	C10	1.210030
O3	C21	1.372147
O3	C18	1.372246
C4	C6	1.516472
C4	C7	1.511041
C4	C8	1.508958
C4	C5	1.488112
C5	C9	1.484010
C5	H27	1.086779
C5	C6	1.536068
C6	H28	1.083583
C6	C10	1.469385
C7	H30	1.090564
C7	H29	1.091492
C7	H31	1.091664
C8	H34	1.091621
C8	H32	1.085686
C8	H33	1.091334
C9	H35	1.086171
C9	C11	1.335474
C11	C12	1.497493
C11	C13	1.496959
C12	H38	1.092879
C12	H36	1.093714
C12	H37	1.089760
C13	H40	1.088371
C13	H41	1.093028
C13	H39	1.093342
C14	H42	1.088795
C14	C15	1.502245
C14	H43	1.090211
C15	C16	1.392069
C15	C17	1.389948
C16	H44	1.083959
C16	C18	1.385032
C17	C19	1.388786
C17	H45	1.081861
C18	C20	1.389757
C19	C20	1.385790
C19	H46	1.081992
C20	H47	1.082561
C21	C22	1.388051
C21	C23	1.389884
C22	H48	1.082575
C22	C24	1.387481
C23	H49	1.082500
C23	C25	1.387817
C24	C26	1.388226
C24	H50	1.082047
C25	H51	1.082105
C25	C26	1.388405
C26	H52	1.081660

Solvation input


CPCM Dielectric	-0.02981687Eh
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	-1117.85288743	Eh
Nuclear Repulsion	2279.43907816	Eh
Electronic Energy	-3397.29196559	Eh
One Electron Energy	-6049.20071770	Eh
Two Electron Energy	2651.90875211	Eh
Potential Energy	-2230.66079179	Eh
Kinetic Energy	1112.80790436	Eh
Virial Ratio	2.00453356
Dispersion correction	-0.027679227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.23583	20.85212	0.61629
y	-6.92963	7.16144	0.23180
z	7.19191	-6.91714	0.27477
μ [Debye]			1.81350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85288743	Eh
Final Single Point Energy	-1117.88056665
CPCM Dielectric	-0.02981687	Eh
Nuclear Repulsion	2279.43907816	Eh
Dispersion correction	-0.027679227	Eh

Report data

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