Phenothrin_RR_CONF442_gas

Title:	Phenothrin_RR_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417570
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_CONF442_gas
O	0.233774	-2.490739	-1.150267
O	-0.260276	-3.135261	0.935282
O	2.912490	2.075219	-1.017922
C	-3.110312	-3.522929	-0.368642
C	-3.072091	-2.312707	0.500944
C	-2.008579	-2.493494	-0.563100
C	-4.126043	-3.594189	-1.483629
C	-2.803020	-4.868827	0.241648
C	-4.066823	-1.215614	0.390532
C	-0.614119	-2.749281	-0.148835
C	-3.824266	0.067173	0.664135
C	-4.900097	1.104438	0.553907
C	-2.484486	0.578497	1.099207
C	1.629920	-2.598463	-0.868608
C	2.142445	-1.371812	-0.168525
C	2.279045	-0.185887	-0.883169
C	2.451215	-1.393297	1.184892
C	2.738081	0.958016	-0.253140
C	2.911964	-0.242612	1.808416
C	3.062378	0.936296	1.098503
C	2.467724	3.281375	-0.564310
C	3.212855	4.399762	-0.912662
C	1.296459	3.418231	0.171749
C	2.782131	5.658124	-0.523930
C	0.883511	4.683088	0.561264
C	1.620172	5.807443	0.218727
H	-2.703416	-2.501741	1.506282
H	-2.108185	-1.881562	-1.452261
H	-3.781982	-4.267881	-2.270068
H	-4.314020	-2.622779	-1.940895
H	-5.079367	-3.977833	-1.114193
H	-3.721789	-5.315205	0.626102
H	-2.095615	-4.806599	1.064529
H	-2.393398	-5.551881	-0.504757
H	-5.073416	-1.495163	0.092675
H	-5.069660	1.599250	1.513290
H	-5.847315	0.678812	0.225045
H	-4.618649	1.887525	-0.154522
H	-1.736566	-0.205148	1.198828
H	-2.562559	1.089102	2.062232
H	-2.104080	1.316481	0.387362
H	2.100991	-2.707664	-1.845508
H	1.841126	-3.497481	-0.287451
H	2.036637	-0.146243	-1.938504
H	2.321675	-2.304987	1.752021
H	3.160440	-0.264165	2.861102
H	3.431225	1.828606	1.587806
H	4.120675	4.276195	-1.488533
H	0.707967	2.548886	0.436431
H	3.366127	6.526753	-0.798325
H	-0.028766	4.786851	1.133992
H	1.290184	6.790740	0.525019

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	1.428342
O1	C10	1.337398
O2	C10	1.203950
O3	C18	1.365083
O3	C21	1.363229
C4	C5	1.490731
C4	C8	1.509412
C4	C6	1.520318
C4	C7	1.509961
C5	C9	1.485024
C5	H27	1.087364
C5	C6	1.515233
C6	C10	1.477011
C6	H28	1.083969
C7	H29	1.091204
C7	H30	1.089984
C7	H31	1.092013
C8	H33	1.086935
C8	H32	1.091419
C8	H34	1.091546
C9	H35	1.086322
C9	C11	1.333880
C11	C12	1.498493
C11	C13	1.498583
C12	H36	1.092706
C12	H37	1.089279
C12	H38	1.092845
C13	H40	1.092808
C13	H39	1.087846
C13	H41	1.093642
C14	C15	1.502488
C14	H43	1.091139
C14	H42	1.090030
C15	C17	1.388358
C15	C16	1.391328
C16	C18	1.384256
C16	H44	1.083543
C17	C19	1.387497
C17	H45	1.081478
C18	C20	1.390172
C19	C20	1.384350
C19	H46	1.081828
C20	H47	1.082443
C21	C23	1.390099
C21	C22	1.388293
C22	H48	1.082143
C22	C24	1.385681
C23	C25	1.386402
C23	H49	1.082654
C24	H50	1.082063
C24	C26	1.387078
C25	H51	1.082143
C25	C26	1.387146
C26	H52	1.081471

Total SCF energy

	Value	Units
Total Energy	-1117.84740351	Eh
Nuclear Repulsion	2235.27497323	Eh
Electronic Energy	-3353.12237675	Eh
One Electron Energy	-5959.25304022	Eh
Two Electron Energy	2606.13066347	Eh
Potential Energy	-2230.70628089	Eh
Kinetic Energy	1112.85887737	Eh
Virial Ratio	2.00448262
Dispersion correction	-0.024461342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.94269	26.62446	-0.31823
y	-6.86046	7.18498	0.32452
z	2.64493	-2.76337	-0.11844
μ [Debye]			1.19387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84740351	Eh
Final Single Point Energy	-1117.87186485
Nuclear Repulsion	2235.27497323	Eh
Dispersion correction	-0.024461342	Eh

Report data

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