Phenothrin_RS_CONF41_gas

Title:	Phenothrin_RS_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462093
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF41_gas
O	-2.423139	1.732610	-1.304962
O	-2.289136	-0.488658	-1.528493
O	2.466903	-0.731488	-0.512821
C	-4.841275	-0.655593	0.207335
C	-3.736250	-0.476573	1.191002
C	-3.863508	0.479390	-0.001056
C	-6.221840	-0.221320	0.645059
C	-4.871128	-1.852047	-0.711787
C	-2.601403	-1.425268	1.305138
C	-2.796873	0.475103	-1.021010
C	-1.385262	-1.100502	1.744150
C	-0.293613	-2.121303	1.843544
C	-0.998051	0.288993	2.144703
C	-1.272536	1.896847	-2.133467
C	-0.012391	1.777327	-1.322000
C	0.711694	0.593518	-1.306784
C	0.413087	2.851672	-0.545796
C	1.848966	0.483004	-0.516729
C	1.547173	2.732853	0.238876
C	2.271522	1.549738	0.266081
C	3.794338	-0.821048	-0.203739
C	4.172216	-1.705748	0.794083
C	4.749453	-0.092068	-0.901422
C	5.517830	-1.865889	1.091361
C	6.089382	-0.253638	-0.588074
C	6.479914	-1.139331	0.406935
H	-4.025630	-0.006921	2.127941
H	-4.235011	1.469555	0.236816
H	-6.187070	0.632180	1.323494
H	-6.732519	-1.033850	1.164973
H	-6.834078	0.061728	-0.212825
H	-5.437313	-1.620917	-1.615539
H	-5.376746	-2.681005	-0.212153
H	-3.887091	-2.189514	-1.020323
H	-2.789619	-2.454400	1.017897
H	0.100500	-2.180420	2.861560
H	0.544076	-1.854385	1.195012
H	-0.635394	-3.114838	1.556200
H	-0.145066	0.635274	1.557403
H	-0.686040	0.318040	3.192031
H	-1.800448	1.011894	2.013377
H	-1.365590	2.900975	-2.547190
H	-1.281109	1.185956	-2.960865
H	0.383132	-0.257995	-1.888041
H	-0.145614	3.779200	-0.553547
H	1.874321	3.566056	0.846690
H	3.149078	1.465588	0.893355
H	3.414328	-2.266736	1.325441
H	4.447455	0.591647	-1.684535
H	5.812043	-2.559258	1.868038
H	6.833541	0.312716	-1.132338
H	7.527706	-1.263933	0.644158

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	1.342248
O1	C14	1.427334
O2	C10	1.201737
O3	C21	1.365883
O3	C18	1.362664
C4	C7	1.512004
C4	C8	1.509032
C4	C5	1.490211
C4	C6	1.512495
C5	H27	1.087276
C5	C9	1.483552
C5	C6	1.533317
C6	H28	1.083985
C6	C10	1.475817
C7	H30	1.091471
C7	H29	1.090846
C7	H31	1.091291
C8	H32	1.091217
C8	H33	1.091996
C8	H34	1.085084
C9	C11	1.333118
C9	H35	1.084917
C11	C12	1.497869
C11	C13	1.497021
C12	H37	1.092503
C12	H36	1.093241
C12	H38	1.089262
C13	H41	1.087968
C13	H40	1.093202
C13	H39	1.091978
C14	H42	1.089999
C14	H43	1.090884
C14	C15	1.503572
C15	C16	1.387780
C15	C17	1.392028
C16	C18	1.389168
C16	H44	1.082075
C17	H45	1.082827
C17	C19	1.384189
C18	C20	1.388980
C19	H46	1.081985
C19	C20	1.387510
C20	H47	1.081970
C21	C23	1.389395
C21	C22	1.386050
C22	H48	1.082332
C22	C24	1.387334
C23	H49	1.082559
C23	C25	1.385533
C24	H50	1.081919
C24	C26	1.386337
C25	C26	1.388168
C25	H51	1.082013
C26	H52	1.081512

Total SCF energy

	Value	Units
Total Energy	-1117.84399805	Eh
Nuclear Repulsion	2315.39223907	Eh
Electronic Energy	-3433.23623711	Eh
One Electron Energy	-6119.88403273	Eh
Two Electron Energy	2686.64779562	Eh
Potential Energy	-2230.71214411	Eh
Kinetic Energy	1112.86814607	Eh
Virial Ratio	2.00447120
Dispersion correction	-0.028619045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.63492	16.99162	0.35670
y	-4.87974	5.57733	0.69759
z	10.16026	-9.73831	0.42195
μ [Debye]			2.26192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84399805	Eh
Final Single Point Energy	-1117.87261709
Nuclear Repulsion	2315.39223907	Eh
Dispersion correction	-0.028619045	Eh

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