Phenothrin_RS_CONF332_water

Title:	Phenothrin_RS_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405804
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_CONF332_water
O	-1.957252	1.839721	-1.412189
O	-1.552502	1.677047	0.776688
O	2.649660	-0.105274	-2.020482
C	-2.137279	-1.365162	-0.068862
C	-3.284351	-0.904236	0.779584
C	-2.807108	-0.031276	-0.370373
C	-2.411761	-2.463615	-1.066271
C	-0.738105	-1.413985	0.492315
C	-3.148805	-0.564048	2.210003
C	-2.057550	1.226934	-0.225438
C	-3.999791	-0.928566	3.176947
C	-3.745610	-0.537013	4.602320
C	-5.253549	-1.725415	2.978297
C	-1.100104	2.976983	-1.492242
C	0.348562	2.621817	-1.296608
C	0.848331	1.395130	-1.725230
C	1.206236	3.537440	-0.700127
C	2.189840	1.101986	-1.548877
C	2.552848	3.236525	-0.544763
C	3.056709	2.016192	-0.964959
C	3.278936	-0.962464	-1.155715
C	4.191174	-1.849694	-1.713186
C	3.003442	-0.994501	0.206418
C	4.830090	-2.774258	-0.900840
C	3.657696	-1.921195	1.007042
C	4.572424	-2.812339	0.463433
H	-4.223022	-1.383962	0.526748
H	-3.445580	-0.044690	-1.246307
H	-1.728828	-2.399235	-1.915565
H	-3.430839	-2.415653	-1.451273
H	-2.275941	-3.443455	-0.604173
H	-0.004030	-1.377429	-0.315008
H	-0.589884	-2.356776	1.022541
H	-0.505145	-0.611881	1.188383
H	-2.278982	0.006394	2.510210
H	-4.594566	0.015966	5.013124
H	-2.856186	0.083411	4.709500
H	-3.620346	-1.419977	5.234561
H	-6.135698	-1.113214	3.185082
H	-5.288270	-2.559019	3.683807
H	-5.366735	-2.139412	1.978570
H	-1.407254	3.748926	-0.783877
H	-1.261691	3.370663	-2.495942
H	0.205174	0.657855	-2.190793
H	0.821587	4.487708	-0.351285
H	3.216005	3.956817	-0.084438
H	4.105729	1.779803	-0.838776
H	4.395188	-1.816029	-2.775948
H	2.286003	-0.314739	0.648128
H	5.540004	-3.462936	-1.339986
H	3.442214	-1.944055	2.067268
H	5.077377	-3.530516	1.095315

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	1.339383
O1	C14	1.426351
O2	C10	1.209104
O3	C18	1.375254
O3	C21	1.370615
C4	C8	1.508307
C4	C5	1.499362
C4	C7	1.508895
C4	C6	1.522771
C5	C9	1.476550
C5	H27	1.084051
C5	C6	1.520599
C6	C10	1.471712
C6	H28	1.084014
C7	H31	1.091819
C7	H30	1.090434
C7	H29	1.091715
C8	H34	1.087268
C8	H33	1.091771
C8	H32	1.091775
C9	H35	1.082645
C9	C11	1.338668
C11	C13	1.498779
C11	C12	1.499870
C12	H37	1.089719
C12	H36	1.093285
C12	H38	1.093181
C13	H41	1.087961
C13	H39	1.093498
C13	H40	1.092632
C14	H42	1.091796
C14	H43	1.090187
C14	C15	1.504343
C15	C16	1.392209
C15	C17	1.389158
C16	C18	1.384442
C16	H44	1.083501
C17	H45	1.082892
C17	C19	1.388543
C18	C20	1.388595
C19	H46	1.081895
C19	C20	1.385516
C20	H47	1.082703
C21	C23	1.390083
C21	C22	1.389291
C22	H48	1.082690
C22	C24	1.386700
C23	C25	1.388456
C23	H49	1.082545
C24	H50	1.082176
C24	C26	1.388914
C25	C26	1.387939
C25	H51	1.082143
C26	H52	1.081680

Solvation input


CPCM Dielectric	-0.03095490Eh
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	-1117.85274680	Eh
Nuclear Repulsion	2283.44080900	Eh
Electronic Energy	-3401.29355580	Eh
One Electron Energy	-6056.99558576	Eh
Two Electron Energy	2655.70202996	Eh
Potential Energy	-2230.64424380	Eh
Kinetic Energy	1112.79149700	Eh
Virial Ratio	2.00454825
Dispersion correction	-0.026199777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90112	18.54028	-0.36084
y	-13.47609	13.08660	-0.38949
z	15.42306	-15.68243	-0.25937
μ [Debye]			1.50199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8527468	Eh
Final Single Point Energy	-1117.87894658
CPCM Dielectric	-0.0309549	Eh
Nuclear Repulsion	2283.440809	Eh
Dispersion correction	-0.026199777	Eh

Report data

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