Phenothrin_RS_CONF266_gas

Title:	Phenothrin_RS_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462062
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF266_gas
O	-1.014182	-1.775791	0.951265
O	-2.560355	-0.494116	1.934580
O	3.575622	1.063465	0.299878
C	-4.416353	-1.154705	-0.431330
C	-3.502543	-0.123978	-1.001799
C	-2.923266	-1.343154	-0.279135
C	-5.073133	-2.102402	-1.409484
C	-5.299780	-0.833033	0.749676
C	-3.382581	1.243442	-0.438144
C	-2.194957	-1.141313	0.990020
C	-2.272638	1.981011	-0.465972
C	-2.236802	3.361985	0.112430
C	-0.973828	1.498548	-1.035157
C	-0.146647	-1.604032	2.072705
C	0.616285	-0.311754	1.985940
C	1.737474	-0.243962	1.165621
C	0.208771	0.814336	2.691042
C	2.443707	0.945436	1.048123
C	0.925622	1.996037	2.573206
C	2.037240	2.072580	1.750961
C	3.748086	0.277993	-0.803944
C	2.782935	0.201254	-1.800802
C	4.946583	-0.407188	-0.928759
C	3.027063	-0.573575	-2.923156
C	5.182498	-1.171307	-2.062220
C	4.224041	-1.262766	-3.059758
H	-3.363735	-0.178538	-2.079035
H	-2.474048	-2.090221	-0.923736
H	-4.437593	-2.307808	-2.272154
H	-6.008541	-1.681247	-1.782805
H	-5.304535	-3.056872	-0.933305
H	-4.852931	-0.135449	1.450036
H	-5.541575	-1.742856	1.301581
H	-6.239923	-0.406931	0.393361
H	-4.273272	1.667536	0.013989
H	-3.202137	3.662467	0.517681
H	-1.941149	4.099048	-0.638428
H	-1.499089	3.420466	0.916838
H	-0.199913	1.502359	-0.262880
H	-0.628855	2.166104	-1.829546
H	-1.031083	0.490823	-1.441961
H	0.535414	-2.452974	2.026710
H	-0.705135	-1.667039	3.007857
H	2.059326	-1.125816	0.624367
H	-0.671553	0.769853	3.316272
H	0.610596	2.873093	3.123247
H	2.597751	2.993121	1.654566
H	1.850856	0.743424	-1.701805
H	5.687100	-0.333737	-0.143115
H	2.275314	-0.633937	-3.699089
H	6.119829	-1.702936	-2.159705
H	4.408371	-1.864742	-3.939163

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	1.341005
O1	C14	1.428197
O2	C10	1.201904
O3	C18	1.361996
O3	C21	1.365699
C4	C6	1.512609
C4	C7	1.512043
C4	C8	1.509533
C4	C5	1.490933
C5	C9	1.483892
C5	H27	1.087512
C5	C6	1.531076
C6	C10	1.477135
C6	H28	1.084166
C7	H29	1.091010
C7	H30	1.091663
C7	H31	1.091470
C8	H34	1.091967
C8	H33	1.091257
C8	H32	1.084805
C9	H35	1.085178
C9	C11	1.332950
C11	C13	1.497882
C11	C12	1.497639
C12	H36	1.089215
C12	H38	1.093029
C12	H37	1.092914
C13	H41	1.088245
C13	H39	1.093330
C13	H40	1.093477
C14	C15	1.503189
C14	H42	1.089966
C14	H43	1.091049
C15	C16	1.390893
C15	C17	1.389718
C16	C18	1.388250
C16	H44	1.083610
C17	H45	1.080676
C17	C19	1.387147
C18	C20	1.389119
C19	C20	1.384789
C19	H46	1.082134
C20	H47	1.082063
C21	C22	1.389651
C21	C23	1.386163
C22	H48	1.082830
C22	C24	1.385510
C23	H49	1.082126
C23	C25	1.387180
C24	H50	1.082055
C24	C26	1.387948
C25	H51	1.081999
C25	C26	1.386393
C26	H52	1.081529

Total SCF energy

	Value	Units
Total Energy	-1117.84410885	Eh
Nuclear Repulsion	2332.82738066	Eh
Electronic Energy	-3450.67148951	Eh
One Electron Energy	-6154.50681830	Eh
Two Electron Energy	2703.83532879	Eh
Potential Energy	-2230.70806679	Eh
Kinetic Energy	1112.86395794	Eh
Virial Ratio	2.00447508
Dispersion correction	-0.028864184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.31227	22.43769	0.12542
y	2.16290	-2.56229	-0.39939
z	-6.98950	6.42093	-0.56857
μ [Debye]			1.79464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84410885	Eh
Final Single Point Energy	-1117.87297303
Nuclear Repulsion	2332.82738066	Eh
Dispersion correction	-0.028864184	Eh

Report data

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