Phenothrin_RR_CONF297_gas

Title:	Phenothrin_RR_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417605
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_RR_CONF297_gas
O	0.040454	-2.363160	0.188773
O	-1.130316	-0.874339	1.378390
O	2.190625	3.175046	-0.063105
C	-3.458428	-2.957092	1.070207
C	-3.592461	-1.903499	0.026453
C	-2.262590	-2.623009	0.196810
C	-4.070154	-4.316014	0.820979
C	-3.489518	-2.550358	2.523198
C	-4.387152	-2.089046	-1.212728
C	-1.100737	-1.849387	0.675765
C	-4.193428	-1.417353	-2.348917
C	-5.062431	-1.647447	-3.547875
C	-3.112591	-0.394930	-2.528237
C	1.223324	-1.611909	0.425285
C	1.271119	-0.354327	-0.400071
C	1.715166	0.828223	0.170558
C	0.891705	-0.371994	-1.739250
C	1.799092	1.983070	-0.597802
C	0.954983	0.790346	-2.489564
C	1.417094	1.971669	-1.929491
C	3.276893	3.225039	0.759675
C	3.224334	4.110191	1.827090
C	4.422324	2.473337	0.525024
C	4.325680	4.247469	2.657324
C	5.512633	2.614760	1.369083
C	5.472507	3.499481	2.436631
H	-3.573966	-0.889333	0.417125
H	-2.026115	-3.363063	-0.558748
H	-3.996652	-4.625036	-0.221598
H	-5.126839	-4.319995	1.096052
H	-3.570162	-5.075140	1.424441
H	-3.073354	-1.561056	2.693244
H	-2.933266	-3.259662	3.138949
H	-4.521612	-2.545200	2.878678
H	-5.199647	-2.808621	-1.174192
H	-5.569062	-0.727065	-3.848856
H	-5.824644	-2.403599	-3.363615
H	-4.468589	-1.970102	-4.406863
H	-2.452085	-0.673434	-3.353707
H	-2.494098	-0.257390	-1.643743
H	-3.538890	0.576454	-2.790837
H	2.036054	-2.282558	0.142017
H	1.336352	-1.379171	1.486455
H	1.978845	0.855773	1.221081
H	0.537500	-1.288012	-2.194251
H	0.652280	0.777848	-3.528391
H	1.475956	2.881515	-2.511781
H	2.324928	4.687493	1.996096
H	4.467693	1.788572	-0.311985
H	4.281329	4.940151	3.487401
H	6.404148	2.030572	1.182571
H	6.328133	3.606229	3.089338

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	1.421090
O1	C10	1.342922
O2	C10	1.202196
O3	C18	1.363820
O3	C21	1.363614
C4	C7	1.510957
C4	C8	1.509166
C4	C6	1.518046
C4	C5	1.489109
C5	H27	1.086968
C5	C6	1.521602
C5	C9	1.483756
C6	H28	1.083729
C6	C10	1.475734
C7	H30	1.091909
C7	H31	1.091069
C7	H29	1.089892
C8	H33	1.091640
C8	H34	1.091609
C8	H32	1.086658
C9	H35	1.086012
C9	C11	1.334026
C11	C12	1.498536
C11	C13	1.498570
C12	H38	1.092984
C12	H36	1.092871
C12	H37	1.089351
C13	H40	1.088017
C13	H41	1.092830
C13	H39	1.093267
C14	H43	1.092256
C14	H42	1.091119
C14	C15	1.504995
C15	C17	1.392001
C15	C16	1.386081
C16	C18	1.389637
C16	H44	1.083459
C17	C19	1.384922
C17	H45	1.082394
C18	C20	1.385441
C19	C20	1.386633
C19	H46	1.082103
C20	H47	1.081825
C21	C22	1.387671
C21	C23	1.390010
C22	C24	1.386036
C22	H48	1.082022
C23	C25	1.386077
C23	H49	1.082380
C24	C26	1.386868
C24	H50	1.082037
C25	H51	1.082063
C25	C26	1.387083
C26	H52	1.081442

Total SCF energy

	Value	Units
Total Energy	-1117.84623134	Eh
Nuclear Repulsion	2217.25096444	Eh
Electronic Energy	-3335.09719577	Eh
One Electron Energy	-5923.31873211	Eh
Two Electron Energy	2588.22153634	Eh
Potential Energy	-2230.70390399	Eh
Kinetic Energy	1112.85767265	Eh
Virial Ratio	2.00448266
Dispersion correction	-0.024765962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.90157	25.03125	0.12968
y	-16.31966	15.68503	-0.63463
z	-5.46667	5.05985	-0.40682
μ [Debye]			1.94421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84623134	Eh
Final Single Point Energy	-1117.8709973
Nuclear Repulsion	2217.25096444	Eh
Dispersion correction	-0.024765962	Eh

Report data

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