Phenothrin_RS_CONF84_gas

Title:	Phenothrin_RS_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417065
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_CONF84_gas
O	-1.696139	1.055727	-0.588444
O	-3.831598	1.643884	-0.351443
O	3.258937	0.822021	0.273685
C	-2.581692	-1.816167	-0.980806
C	-2.526118	-1.658032	0.501464
C	-3.314540	-0.656172	-0.337183
C	-3.481671	-2.902974	-1.524800
C	-1.342134	-1.618235	-1.819086
C	-1.271678	-1.332499	1.227982
C	-2.991220	0.785697	-0.426843
C	-1.184979	-0.557434	2.310015
C	0.119386	-0.358032	3.019127
C	-2.349147	0.177072	2.901011
C	-1.315418	2.423542	-0.606381
C	0.174742	2.504543	-0.771704
C	1.014084	1.571744	-0.174020
C	0.724026	3.559044	-1.491655
C	2.389770	1.691301	-0.319413
C	2.099546	3.680441	-1.610919
C	2.941259	2.743339	-1.036022
C	3.001048	-0.515551	0.277264
C	2.406273	-1.167124	-0.796544
C	3.407831	-1.233435	1.394137
C	2.208193	-2.537878	-0.734722
C	3.209599	-2.604553	1.438708
C	2.600515	-3.263199	0.380631
H	-3.181690	-2.327954	1.054246
H	-4.390361	-0.778243	-0.283239
H	-4.371662	-3.042682	-0.910038
H	-2.952735	-3.857461	-1.559406
H	-3.812774	-2.668574	-2.538069
H	-0.620767	-0.934386	-1.382938
H	-1.602594	-1.243311	-2.810321
H	-0.844127	-2.580923	-1.953416
H	-0.368531	-1.823040	0.873249
H	0.928353	-0.918463	2.552909
H	0.048214	-0.673700	4.063147
H	0.404664	0.697616	3.032954
H	-2.176560	1.256511	2.877445
H	-2.478228	-0.089017	3.953066
H	-3.289403	-0.019617	2.390895
H	-1.624252	2.906815	0.325980
H	-1.818265	2.953037	-1.419814
H	0.594328	0.752421	0.397107
H	0.076388	4.286060	-1.966084
H	2.521048	4.502989	-2.173195
H	4.015699	2.819283	-1.136725
H	2.101144	-0.614451	-1.675550
H	3.874160	-0.712791	2.220317
H	1.743263	-3.040290	-1.572763
H	3.525807	-3.158271	2.312897
H	2.440354	-4.331876	0.421045

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	1.419925
O1	C10	1.332766
O2	C10	1.203497
O3	C18	1.364868
O3	C21	1.362211
C4	C5	1.491717
C4	C7	1.512297
C4	C8	1.509435
C4	C6	1.515554
C5	C9	1.485739
C5	H27	1.088181
C5	C6	1.525995
C6	H28	1.084067
C6	C10	1.480392
C7	H31	1.091461
C7	H30	1.091795
C7	H29	1.090658
C8	H32	1.085470
C8	H33	1.091309
C8	H34	1.092165
C9	H35	1.087263
C9	C11	1.333806
C11	C13	1.498020
C11	C12	1.497988
C12	H37	1.093019
C12	H38	1.093603
C12	H36	1.088976
C13	H39	1.093403
C13	H41	1.087652
C13	H40	1.092833
C14	H42	1.094636
C14	H43	1.093112
C14	C15	1.501489
C15	C16	1.389905
C15	C17	1.389969
C16	C18	1.388505
C16	H44	1.083361
C17	C19	1.386007
C17	H45	1.083084
C18	C20	1.387246
C19	H46	1.081852
C19	C20	1.384611
C20	H47	1.081818
C21	C22	1.389737
C21	C23	1.388609
C22	C24	1.386371
C22	H48	1.082221
C23	H49	1.082177
C23	C25	1.386091
C24	H50	1.082077
C24	C26	1.387090
C25	H51	1.082034
C25	C26	1.387200
C26	H52	1.081367

Total SCF energy

	Value	Units
Total Energy	-1117.84128139	Eh
Nuclear Repulsion	2407.76861501	Eh
Electronic Energy	-3525.60989640	Eh
One Electron Energy	-6303.87950680	Eh
Two Electron Energy	2778.26961040	Eh
Potential Energy	-2230.69744025	Eh
Kinetic Energy	1112.85615886	Eh
Virial Ratio	2.00447957
Dispersion correction	-0.032269124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.57152	11.07121	0.49969
y	-12.26366	11.63601	-0.62766
z	4.46716	-4.49310	-0.02594
μ [Debye]			2.04029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84128139	Eh
Final Single Point Energy	-1117.87355051
Nuclear Repulsion	2407.76861501	Eh
Dispersion correction	-0.032269124	Eh

Report data

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