Phenothrin_RR_CONF432_gas

Title:	Phenothrin_RR_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417574
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_CONF432_gas
O	-0.915918	-0.627031	1.649881
O	-0.857003	-2.625737	0.643554
O	2.577448	2.869131	-0.453872
C	-3.388558	-1.435993	-0.805876
C	-3.787034	-2.457873	0.217190
C	-2.867539	-1.331163	0.617770
C	-4.395360	-0.389147	-1.216294
C	-2.474374	-1.853840	-1.931220
C	-5.153555	-2.528009	0.783819
C	-1.456959	-1.627652	0.948588
C	-6.043635	-3.493057	0.545217
C	-7.395199	-3.483508	1.193958
C	-5.790747	-4.652366	-0.369750
C	0.462901	-0.740100	2.006350
C	1.361827	-0.281850	0.892714
C	1.598402	1.078376	0.721754
C	1.956727	-1.191438	0.026966
C	2.414597	1.521625	-0.304990
C	2.772839	-0.738483	-0.999719
C	3.004531	0.614925	-1.177243
C	3.832850	3.386468	-0.578929
C	3.959026	4.552526	-1.322402
C	4.944237	2.822033	0.036356
C	5.201161	5.152596	-1.450857
C	6.181886	3.430241	-0.108530
C	6.319962	4.592872	-0.851400
H	-3.277232	-3.410225	0.110781
H	-3.304254	-0.528100	1.202009
H	-3.891267	0.493788	-1.612498
H	-5.030019	-0.067861	-0.391467
H	-5.051196	-0.778078	-1.997331
H	-1.887342	-1.007367	-2.292368
H	-3.071264	-2.221275	-2.768246
H	-1.782422	-2.641803	-1.645261
H	-5.443270	-1.726203	1.457182
H	-8.190643	-3.450477	0.445667
H	-7.525137	-2.631332	1.859728
H	-7.556296	-4.392473	1.778726
H	-5.851640	-5.598964	0.173015
H	-4.821557	-4.609621	-0.861512
H	-6.553000	-4.694746	-1.151730
H	0.701640	-1.761411	2.306988
H	0.577220	-0.094689	2.877220
H	1.148776	1.804225	1.388905
H	1.772218	-2.249902	0.147639
H	3.228983	-1.448415	-1.676891
H	3.637395	0.963972	-1.983162
H	3.083082	4.982082	-1.790469
H	4.850498	1.919447	0.625907
H	5.293770	6.061464	-2.030648
H	7.045509	2.988302	0.370796
H	7.289168	5.060314	-0.958987

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	1.336331
O1	C14	1.428635
O2	C10	1.203813
O3	C21	1.363566
O3	C18	1.365452
C4	C8	1.508883
C4	C7	1.509298
C4	C6	1.519611
C4	C5	1.499895
C5	C9	1.481002
C5	H27	1.085447
C5	C6	1.508446
C6	C10	1.478879
C6	H28	1.084880
C7	H30	1.089200
C7	H29	1.091174
C7	H31	1.091516
C8	H33	1.091741
C8	H32	1.091582
C8	H34	1.086948
C9	C11	1.334350
C9	H35	1.086391
C11	C12	1.499227
C11	C13	1.498371
C12	H36	1.092594
C12	H38	1.092759
C12	H37	1.089191
C13	H40	1.087652
C13	H41	1.092849
C13	H39	1.092863
C14	H42	1.091080
C14	H43	1.089972
C14	C15	1.502746
C15	C16	1.391190
C15	C17	1.389524
C16	H44	1.083564
C16	C18	1.384503
C17	H45	1.081181
C17	C19	1.387548
C18	C20	1.389587
C19	C20	1.384525
C19	H46	1.081958
C20	H47	1.082523
C21	C23	1.390088
C21	C22	1.388655
C22	H48	1.082073
C22	C24	1.385454
C23	C25	1.386609
C23	H49	1.082136
C24	H50	1.082024
C24	C26	1.387211
C25	H51	1.082085
C25	C26	1.386590
C26	H52	1.081405

Total SCF energy

	Value	Units
Total Energy	-1117.84804251	Eh
Nuclear Repulsion	2146.54548601	Eh
Electronic Energy	-3264.39352851	Eh
One Electron Energy	-5781.86768612	Eh
Two Electron Energy	2517.47415761	Eh
Potential Energy	-2230.70587713	Eh
Kinetic Energy	1112.85783463	Eh
Virial Ratio	2.00448414
Dispersion correction	-0.023076652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.97538	31.86185	-0.11354
y	-16.89503	17.01747	0.12244
z	-4.97487	4.90445	-0.07042
μ [Debye]			0.46063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84804251	Eh
Final Single Point Energy	-1117.87111916
Nuclear Repulsion	2146.54548601	Eh
Dispersion correction	-0.023076652	Eh

Report data

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