Phenothrin_RS_CONF206_gas

Title:	Phenothrin_RS_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410324
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_CONF206_gas
O	-1.697521	1.810251	-0.695090
O	-1.043070	0.834944	1.211404
O	2.918395	0.400662	-2.127140
C	-2.003371	-1.759593	-0.295310
C	-3.083104	-1.352589	0.646913
C	-2.495616	-0.322045	-0.312502
C	-2.403065	-2.587115	-1.495498
C	-0.619804	-2.086321	0.207112
C	-2.884285	-1.282018	2.114747
C	-1.669308	0.792026	0.188784
C	-3.668260	-0.612627	2.958893
C	-3.415695	-0.630769	4.435550
C	-4.828899	0.226431	2.519262
C	-0.915515	2.948064	-0.395241
C	0.554736	2.767052	-0.671488
C	1.059566	1.633102	-1.286283
C	1.427669	3.793591	-0.319664
C	2.423614	1.522937	-1.520826
C	2.781680	3.685774	-0.582785
C	3.294340	2.541651	-1.178929
C	2.899389	-0.775120	-1.438349
C	2.830736	-0.844681	-0.051666
C	2.986442	-1.938639	-2.194411
C	2.861741	-2.085816	0.567811
C	3.017057	-3.169047	-1.559504
C	2.955158	-3.251714	-0.175326
H	-4.082869	-1.658459	0.349168
H	-3.114729	-0.056926	-1.161844
H	-2.416208	-3.648168	-1.239798
H	-1.696304	-2.452358	-2.316000
H	-3.395639	-2.324132	-1.863520
H	-0.567295	-3.139821	0.487604
H	-0.313887	-1.495417	1.065518
H	0.120330	-1.925546	-0.577988
H	-2.048234	-1.838963	2.523406
H	-4.285845	-1.002298	4.982814
H	-3.217557	0.376831	4.809257
H	-2.562897	-1.256102	4.695890
H	-5.762053	-0.126960	2.965394
H	-4.958570	0.243783	1.438817
H	-4.698442	1.259537	2.851311
H	-1.057074	3.256036	0.644372
H	-1.312784	3.740020	-1.032823
H	0.410484	0.822471	-1.591998
H	1.044477	4.684939	0.163200
H	3.449682	4.492004	-0.310127
H	4.353020	2.437743	-1.375808
H	2.750087	0.053141	0.546469
H	3.036400	-1.869372	-3.273215
H	2.806937	-2.134034	1.647468
H	3.087537	-4.070383	-2.154251
H	2.977340	-4.214241	0.317252

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	1.348633
O1	C14	1.412820
O2	C10	1.199903
O3	C21	1.362812
O3	C18	1.368183
C4	C8	1.507792
C4	C6	1.519587
C4	C5	1.489718
C4	C7	1.511621
C5	C6	1.525661
C5	C9	1.482918
C5	H27	1.087078
C6	C10	1.474865
C6	H28	1.083961
C7	H30	1.091281
C7	H31	1.090781
C7	H29	1.091508
C8	H33	1.086100
C8	H32	1.091465
C8	H34	1.090884
C9	H35	1.084514
C9	C11	1.332398
C11	C12	1.498210
C11	C13	1.498124
C12	H36	1.093020
C12	H38	1.089074
C12	H37	1.092782
C13	H41	1.092970
C13	H40	1.088337
C13	H39	1.093021
C14	H43	1.091571
C14	H42	1.093472
C14	C15	1.506889
C15	C17	1.392686
C15	C16	1.385160
C16	C18	1.388443
C16	H44	1.082539
C17	H45	1.083741
C17	C19	1.383547
C18	C20	1.383053
C19	H46	1.081932
C19	C20	1.388245
C20	H47	1.081832
C21	C22	1.390123
C21	C23	1.390318
C22	C24	1.387490
C22	H48	1.081829
C23	C25	1.384900
C23	H49	1.082179
C24	H50	1.082122
C24	C26	1.385748
C25	H51	1.082173
C25	C26	1.388025
C26	H52	1.081473

Total SCF energy

	Value	Units
Total Energy	-1117.84251072	Eh
Nuclear Repulsion	2339.37253550	Eh
Electronic Energy	-3457.21504622	Eh
One Electron Energy	-6167.75576997	Eh
Two Electron Energy	2710.54072375	Eh
Potential Energy	-2230.70148468	Eh
Kinetic Energy	1112.85897396	Eh
Virial Ratio	2.00447814
Dispersion correction	-0.028005065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.74114	19.23378	-0.50736
y	-11.29996	11.41936	0.11940
z	12.56534	-12.58894	-0.02359
μ [Debye]			1.32619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84251072	Eh
Final Single Point Energy	-1117.87051579
Nuclear Repulsion	2339.3725355	Eh
Dispersion correction	-0.028005065	Eh

Report data

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