Phenothrin_RR_CONF169_gas

Title:	Phenothrin_RR_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417651
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_CONF169_gas
O	0.163766	-2.120671	-1.644030
O	-0.540160	-0.119613	-0.932151
O	3.837815	1.779445	0.595319
C	-2.222679	-2.012230	0.961840
C	-3.097362	-1.343271	-0.058711
C	-1.857077	-2.071866	-0.511028
C	-2.677469	-3.309957	1.584095
C	-1.429319	-1.148535	1.911762
C	-4.428830	-1.868054	-0.427031
C	-0.706568	-1.306341	-1.035616
C	-5.592549	-1.226995	-0.303011
C	-6.878206	-1.873461	-0.725136
C	-5.741452	0.154721	0.258101
C	1.392360	-1.540009	-2.077937
C	2.266124	-1.167040	-0.913171
C	2.652191	0.151100	-0.728858
C	2.664474	-2.137993	0.000390
C	3.415900	0.503382	0.376553
C	3.440643	-1.781613	1.090468
C	3.812785	-0.460910	1.290398
C	3.013279	2.844374	0.378765
C	3.634344	4.049149	0.075069
C	1.629913	2.778078	0.497873
C	2.869450	5.189091	-0.108249
C	0.878014	3.926516	0.299463
C	1.487248	5.134712	-0.002146
H	-2.994384	-0.263691	-0.085500
H	-1.998139	-3.041953	-0.976060
H	-3.202174	-3.955562	0.881344
H	-3.355119	-3.116134	2.417436
H	-1.823475	-3.868511	1.971047
H	-1.162188	-0.184075	1.486512
H	-0.505867	-1.646461	2.214603
H	-2.015444	-0.962698	2.813714
H	-4.452312	-2.872423	-0.840485
H	-7.387822	-1.275522	-1.484850
H	-7.569355	-1.960489	0.117061
H	-6.722033	-2.870637	-1.134743
H	-6.389622	0.140666	1.138317
H	-6.217809	0.819447	-0.466993
H	-4.798294	0.607418	0.556083
H	1.207495	-0.674840	-2.718238
H	1.861162	-2.315103	-2.684699
H	2.329893	0.906716	-1.434059
H	2.364272	-3.169304	-0.136381
H	3.752630	-2.535389	1.801184
H	4.407786	-0.172711	2.146820
H	4.712440	4.084403	-0.011228
H	1.131811	1.845524	0.728293
H	3.359999	6.124547	-0.343207
H	-0.198929	3.867491	0.384422
H	0.891543	6.024532	-0.153613

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	1.426495
O1	C10	1.338201
O2	C10	1.202797
O3	C18	1.361693
O3	C21	1.364122
C4	C5	1.501366
C4	C7	1.509348
C4	C6	1.518737
C4	C8	1.509219
C5	H27	1.084811
C5	C9	1.477790
C5	C6	1.507895
C6	H28	1.084999
C6	C10	1.478138
C7	H30	1.091437
C7	H29	1.089027
C7	H31	1.091339
C8	H34	1.091602
C8	H32	1.087373
C8	H33	1.091974
C9	H35	1.086394
C9	C11	1.334384
C11	C13	1.498719
C11	C12	1.499674
C12	H37	1.092958
C12	H38	1.089279
C12	H36	1.092888
C13	H41	1.087784
C13	H39	1.093207
C13	H40	1.092949
C14	H43	1.090278
C14	H42	1.092098
C14	C15	1.503080
C15	C16	1.385825
C15	C17	1.391412
C16	C18	1.388988
C16	H44	1.082654
C17	H45	1.082788
C17	C19	1.384816
C18	C20	1.386539
C19	H46	1.081957
C19	C20	1.386621
C20	H47	1.081917
C21	C22	1.389041
C21	C23	1.390066
C22	C24	1.384968
C22	H48	1.082119
C23	C25	1.386949
C23	H49	1.082061
C24	H50	1.082091
C24	C26	1.387335
C25	H51	1.081900
C25	C26	1.386316
C26	H52	1.081474

Total SCF energy

	Value	Units
Total Energy	-1117.84750499	Eh
Nuclear Repulsion	2244.54058247	Eh
Electronic Energy	-3362.38808746	Eh
One Electron Energy	-5977.92886915	Eh
Two Electron Energy	2615.54078169	Eh
Potential Energy	-2230.71091734	Eh
Kinetic Energy	1112.86341235	Eh
Virial Ratio	2.00447862
Dispersion correction	-0.024694526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.75513	32.19483	-0.56030
y	-9.81687	9.17810	-0.63877
z	6.01408	-5.96761	0.04646
μ [Debye]			2.16296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84750499	Eh
Final Single Point Energy	-1117.87219952
Nuclear Repulsion	2244.54058247	Eh
Dispersion correction	-0.024694526	Eh

Report data

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