Phenothrin_RS_CONF116_gas

Title:	Phenothrin_RS_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410352
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_CONF116_gas
O	-1.124548	-0.963239	1.601085
O	-2.550682	0.757858	1.662172
O	3.265260	0.597415	-1.041396
C	-4.548690	-1.029514	0.136452
C	-3.618299	-0.555095	-0.926383
C	-3.060280	-1.186673	0.354491
C	-5.287691	-2.321247	-0.131120
C	-5.366803	-0.048506	0.940101
C	-3.418708	0.882879	-1.232087
C	-2.267201	-0.341694	1.269270
C	-2.299705	1.401909	-1.737064
C	-2.176230	2.866949	-2.021009
C	-1.070665	0.596164	-2.021607
C	-0.179716	-0.215347	2.364885
C	0.608759	0.722494	1.493102
C	1.598584	0.204068	0.663940
C	0.338390	2.084629	1.475392
C	2.320933	1.047563	-0.168776
C	1.064997	2.919698	0.639047
C	2.057555	2.411705	-0.181620
C	3.979276	-0.530716	-0.756479
C	4.652109	-0.682436	0.449721
C	4.063341	-1.506408	-1.737661
C	5.406156	-1.824171	0.667656
C	4.830790	-2.639305	-1.511322
C	5.499549	-2.806356	-0.308684
H	-3.525184	-1.215533	-1.785114
H	-2.670903	-2.191951	0.241847
H	-4.688434	-3.024693	-0.711000
H	-6.203769	-2.128280	-0.692476
H	-5.566538	-2.813569	0.802172
H	-5.621187	-0.474023	1.912123
H	-6.303281	0.156527	0.417143
H	-4.862640	0.895308	1.119204
H	-4.252325	1.547947	-1.032826
H	-3.092806	3.408938	-1.792146
H	-1.927970	3.047943	-3.069771
H	-1.367873	3.302060	-1.427714
H	-0.762095	0.708610	-3.064710
H	-1.196591	-0.465909	-1.821124
H	-0.236749	0.951264	-1.411295
H	0.474901	-0.965965	2.808336
H	-0.672822	0.326264	3.173693
H	1.795008	-0.861586	0.665799
H	-0.446879	2.486498	2.100175
H	0.857760	3.981705	0.626929
H	2.626703	3.059313	-0.835533
H	4.589882	0.086558	1.209231
H	3.534994	-1.369275	-2.671949
H	5.931351	-1.941838	1.606294
H	4.898828	-3.397593	-2.280101
H	6.093906	-3.692792	-0.133905

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	1.342414
O1	C14	1.426689
O2	C10	1.201561
O3	C18	1.362297
O3	C21	1.365165
C4	C8	1.509151
C4	C6	1.512483
C4	C5	1.490074
C4	C7	1.512049
C5	H27	1.087321
C5	C6	1.533269
C5	C9	1.483597
C6	H28	1.083922
C6	C10	1.476409
C7	H30	1.091584
C7	H29	1.090966
C7	H31	1.091408
C8	H34	1.084916
C8	H33	1.092023
C8	H32	1.091147
C9	H35	1.084868
C9	C11	1.332877
C11	C12	1.497402
C11	C13	1.496906
C12	H38	1.093051
C12	H37	1.092837
C12	H36	1.089147
C13	H39	1.093583
C13	H40	1.088141
C13	H41	1.092700
C14	H43	1.091177
C14	C15	1.503743
C14	H42	1.090229
C15	C16	1.391412
C15	C17	1.388821
C16	C18	1.388052
C16	H44	1.083607
C17	C19	1.387361
C17	H45	1.080972
C18	C20	1.389394
C19	C20	1.384458
C19	H46	1.082106
C20	H47	1.082094
C21	C23	1.386276
C21	C22	1.389475
C22	C24	1.385511
C22	H48	1.082626
C23	C25	1.386962
C23	H49	1.082058
C24	H50	1.081997
C24	C26	1.388038
C25	C26	1.386176
C25	H51	1.081966
C26	H52	1.081470

Total SCF energy

	Value	Units
Total Energy	-1117.84374084	Eh
Nuclear Repulsion	2309.38832274	Eh
Electronic Energy	-3427.23206359	Eh
One Electron Energy	-6107.78707611	Eh
Two Electron Energy	2680.55501252	Eh
Potential Energy	-2230.71260240	Eh
Kinetic Energy	1112.86886156	Eh
Virial Ratio	2.00447032
Dispersion correction	-0.027993772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.77686	22.14053	0.36366
y	-0.47832	-0.13010	-0.60842
z	-5.78439	5.77483	-0.00956
μ [Debye]			1.80184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84374084	Eh
Final Single Point Energy	-1117.87173462
Nuclear Repulsion	2309.38832274	Eh
Dispersion correction	-0.027993772	Eh

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