Phenothrin_RR_CONF145_water

Title:	Phenothrin_RR_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417259
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_RR_CONF145_water
O	0.201556	-1.479952	1.605881
O	-0.213863	-2.431758	-0.373395
O	3.772557	1.844843	-0.222056
C	-2.342755	-0.077271	-0.485795
C	-3.022942	-1.383770	-0.208569
C	-1.830796	-0.972331	0.631023
C	-2.987223	1.212426	-0.039897
C	-1.574899	0.062059	-1.776211
C	-4.350928	-1.476146	0.432676
C	-0.558501	-1.707225	0.532904
C	-5.405450	-2.153739	-0.032387
C	-6.694517	-2.189267	0.731933
C	-5.418627	-2.931861	-1.313157
C	1.495872	-2.088006	1.650670
C	2.456737	-1.459528	0.681617
C	2.631167	-0.079316	0.677197
C	3.194371	-2.251464	-0.189747
C	3.532092	0.494043	-0.208681
C	4.108764	-1.667337	-1.054973
C	4.276063	-0.291522	-1.078108
C	2.720028	2.719363	-0.109564
C	1.522777	2.517187	-0.784673
C	2.916475	3.854704	0.662803
C	0.514353	3.463182	-0.672409
C	1.903126	4.798798	0.756167
C	0.698044	4.606150	0.095084
H	-2.801324	-2.152748	-0.941170
H	-2.054353	-0.608792	1.627984
H	-3.734046	1.538639	-0.766392
H	-2.237288	2.002353	0.039333
H	-3.478317	1.128560	0.928723
H	-2.227411	0.487440	-2.541032
H	-1.201493	-0.885042	-2.159157
H	-0.726507	0.738681	-1.658525
H	-4.465490	-0.945097	1.373086
H	-7.508690	-1.754754	0.146340
H	-6.630973	-1.648707	1.675931
H	-6.990086	-3.218350	0.951906
H	-4.537275	-2.773719	-1.932639
H	-6.294475	-2.664773	-1.909349
H	-5.500078	-4.004341	-1.112623
H	1.423404	-3.164227	1.484589
H	1.831180	-1.932498	2.675759
H	2.071624	0.542693	1.366213
H	3.054159	-3.325046	-0.190767
H	4.682702	-2.285233	-1.732713
H	4.977238	0.170821	-1.760957
H	1.375384	1.636490	-1.397118
H	3.855395	3.999287	1.181911
H	-0.418576	3.305849	-1.198537
H	2.057992	5.685208	1.357115
H	-0.091579	5.341156	0.175166

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	1.430730
O1	C10	1.334398
O2	C10	1.210414
O3	C18	1.372102
O3	C21	1.373047
C4	C6	1.520038
C4	C7	1.509133
C4	C8	1.508041
C4	C5	1.498816
C5	C6	1.515061
C5	H27	1.084964
C5	C9	1.477591
C6	H28	1.084467
C6	C10	1.472559
C7	H30	1.092092
C7	H31	1.089234
C7	H29	1.091767
C8	H33	1.087695
C8	H32	1.091637
C8	H34	1.091529
C9	C11	1.336949
C9	H35	1.086052
C11	C12	1.499047
C11	C13	1.498673
C12	H37	1.089667
C12	H36	1.092977
C12	H38	1.093051
C13	H39	1.088829
C13	H40	1.092653
C13	H41	1.094103
C14	C15	1.502435
C14	H43	1.089689
C14	H42	1.091369
C15	C16	1.391198
C15	C17	1.389439
C16	C18	1.387511
C16	H44	1.083848
C17	C19	1.387781
C17	H45	1.082700
C18	C20	1.387987
C19	C20	1.386143
C19	H46	1.081911
C20	H47	1.082446
C21	C22	1.389265
C21	C23	1.387134
C22	C24	1.387238
C22	H48	1.082793
C23	H49	1.082566
C23	C25	1.388131
C24	C26	1.388943
C24	H50	1.082553
C25	H51	1.082056
C25	C26	1.387936
C26	H52	1.081735

Solvation input


CPCM Dielectric	-0.03141116Eh
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	-1117.85685975	Eh
Nuclear Repulsion	2268.75901177	Eh
Electronic Energy	-3386.61587151	Eh
One Electron Energy	-6027.18713750	Eh
Two Electron Energy	2640.57126599	Eh
Potential Energy	-2230.65892664	Eh
Kinetic Energy	1112.80206689	Eh
Virial Ratio	2.00454240
Dispersion correction	-0.025717567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.15259	32.21146	-0.94113
y	-4.39045	4.84388	0.45343
z	-3.93588	4.56228	0.62640
μ [Debye]			3.09609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85685975	Eh
Final Single Point Energy	-1117.88257731
CPCM Dielectric	-0.03141116	Eh
Nuclear Repulsion	2268.75901177	Eh
Dispersion correction	-0.025717567	Eh

Report data

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