Phenothrin_RS_CONF205_gas

Title:	Phenothrin_RS_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410325
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_CONF205_gas
O	-1.690924	1.731812	-0.761911
O	-1.120591	0.743393	1.164904
O	3.060769	0.520979	-1.952322
C	-1.962245	-1.853009	-0.408043
C	-3.109146	-1.461023	0.458343
C	-2.464997	-0.419846	-0.451201
C	-2.269823	-2.673648	-1.639117
C	-0.615844	-2.172633	0.191719
C	-3.014530	-1.409402	1.938250
C	-1.688062	0.702154	0.108599
C	-3.806197	-0.688799	2.731413
C	-3.669881	-0.739251	4.222573
C	-4.864190	0.239596	2.219352
C	-0.965616	2.889395	-0.401101
C	0.521946	2.770425	-0.608590
C	1.105706	1.663602	-1.201791
C	1.330373	3.833446	-0.212038
C	2.483983	1.615601	-1.368424
C	2.698749	3.788003	-0.408920
C	3.290532	2.670440	-0.981753
C	3.023104	-0.668196	-1.287042
C	3.193146	-1.815100	-2.054720
C	2.860764	-0.764979	0.090051
C	3.209268	-3.056168	-1.440463
C	2.878328	-2.016647	0.688918
C	3.050091	-3.166031	-0.065798
H	-4.083155	-1.772304	0.088255
H	-3.026034	-0.156798	-1.340613
H	-3.239365	-2.419873	-2.069586
H	-2.285476	-3.737428	-1.394814
H	-1.512136	-2.520795	-2.409587
H	0.179175	-2.006027	-0.537635
H	-0.577786	-3.227032	0.473889
H	-0.378268	-1.581077	1.071649
H	-2.256966	-2.033582	2.400385
H	-2.889600	-1.430177	4.538795
H	-4.605589	-1.048909	4.695263
H	-3.426709	0.247084	4.625405
H	-5.850676	-0.042185	2.596516
H	-4.916199	0.269833	1.132635
H	-4.677892	1.257903	2.570167
H	-1.167922	3.168960	0.636628
H	-1.360726	3.680988	-1.040636
H	0.509613	0.825806	-1.540675
H	0.884199	4.704665	0.253264
H	3.315523	4.621806	-0.100508
H	4.361187	2.614147	-1.126380
H	3.317347	-1.723765	-3.125966
H	2.718843	0.119169	0.697268
H	3.341945	-3.944647	-2.043977
H	2.749067	-2.085868	1.761087
H	3.059607	-4.136878	0.410550

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	1.348329
O1	C14	1.412889
O2	C10	1.199793
O3	C21	1.363141
O3	C18	1.368143
C4	C8	1.508201
C4	C6	1.519401
C4	C5	1.489852
C4	C7	1.511157
C5	C6	1.525204
C5	C9	1.483827
C5	H27	1.087453
C6	C10	1.475089
C6	H28	1.083979
C7	H31	1.091365
C7	H29	1.090741
C7	H30	1.091585
C8	H34	1.086581
C8	H33	1.092166
C8	H32	1.091682
C9	H35	1.084930
C9	C11	1.332334
C11	C12	1.498227
C11	C13	1.497823
C12	H37	1.093103
C12	H36	1.089134
C12	H38	1.092823
C13	H40	1.088381
C13	H41	1.093036
C13	H39	1.093073
C14	H43	1.091667
C14	H42	1.093602
C14	C15	1.506667
C15	C17	1.393134
C15	C16	1.384818
C16	C18	1.389143
C16	H44	1.082622
C17	C19	1.383214
C17	H45	1.083790
C18	C20	1.383012
C19	H46	1.082015
C19	C20	1.388269
C20	H47	1.081845
C21	C23	1.390002
C21	C22	1.390551
C22	C24	1.384854
C22	H48	1.082283
C23	C25	1.387668
C23	H49	1.081930
C24	H50	1.082233
C24	C26	1.388204
C25	H51	1.082149
C25	C26	1.385706
C26	H52	1.081454

Total SCF energy

	Value	Units
Total Energy	-1117.84252594	Eh
Nuclear Repulsion	2337.54480912	Eh
Electronic Energy	-3455.38733507	Eh
One Electron Energy	-6164.10217336	Eh
Two Electron Energy	2708.71483829	Eh
Potential Energy	-2230.69109368	Eh
Kinetic Energy	1112.84856773	Eh
Virial Ratio	2.00448755
Dispersion correction	-0.027926165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.22796	19.69917	-0.52879
y	-11.73456	11.84503	0.11047
z	11.34374	-11.38671	-0.04297
μ [Debye]			1.37743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84252594	Eh
Final Single Point Energy	-1117.87045211
Nuclear Repulsion	2337.54480912	Eh
Dispersion correction	-0.027926165	Eh

Report data

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