Phenothrin_RR_CONF49_gas

Title:	Phenothrin_RR_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410743
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_CONF49_gas
O	0.696391	-2.100969	-1.501575
O	0.066819	-3.028534	0.433436
O	2.638419	2.214864	0.444380
C	-2.828934	-2.479130	-0.636989
C	-2.410225	-1.409497	0.318814
C	-1.507896	-1.771544	-0.856084
C	-3.894733	-2.189749	-1.668324
C	-2.866400	-3.905384	-0.143199
C	-3.052569	-0.084549	0.402524
C	-0.199491	-2.383298	-0.545792
C	-2.893038	0.805779	1.386827
C	-3.655413	2.097618	1.388763
C	-1.974368	0.624572	2.557162
C	2.060751	-2.374663	-1.192716
C	2.575924	-1.403526	-0.166730
C	2.382465	-0.042042	-0.374287
C	3.206974	-1.843305	0.986710
C	2.792404	0.869217	0.587069
C	3.651000	-0.921753	1.923922
C	3.436385	0.432569	1.738373
C	1.569477	2.739019	-0.221633
C	0.287503	2.206757	-0.136696
C	1.802266	3.889467	-0.963045
C	-0.751590	2.829048	-0.811965
C	0.750625	4.509480	-1.619062
C	-0.529451	3.980010	-1.553539
H	-2.036024	-1.799369	1.258916
H	-1.490305	-1.071410	-1.683563
H	-4.890801	-2.283243	-1.231798
H	-3.824275	-2.902549	-2.491367
H	-3.813121	-1.192656	-2.099947
H	-2.684716	-4.604730	-0.961602
H	-3.855030	-4.124663	0.264331
H	-2.133523	-4.103383	0.634229
H	-3.736576	0.176544	-0.399509
H	-2.978879	2.955743	1.405145
H	-4.282089	2.178887	2.280644
H	-4.304014	2.194797	0.518421
H	-2.538225	0.593462	3.492865
H	-1.292567	1.474811	2.636582
H	-1.365906	-0.275408	2.502716
H	2.586808	-2.258270	-2.140936
H	2.192436	-3.404783	-0.855917
H	1.894129	0.301605	-1.277938
H	3.333505	-2.903491	1.162562
H	4.144089	-1.263364	2.824246
H	3.758781	1.154749	2.476705
H	0.090251	1.312189	0.440174
H	2.804612	4.293695	-1.015676
H	-1.742005	2.398279	-0.749146
H	0.938728	5.407724	-2.192266
H	-1.346776	4.460051	-2.074470

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	1.425405
O1	C10	1.340088
O2	C10	1.202555
O3	C18	1.361924
O3	C21	1.364166
C4	C6	1.514537
C4	C5	1.494320
C4	C8	1.509779
C4	C7	1.511066
C5	C6	1.525012
C5	H27	1.084352
C5	C9	1.474822
C6	H28	1.084075
C6	C10	1.477311
C7	H31	1.089566
C7	H29	1.091534
C7	H30	1.091077
C8	H33	1.091583
C8	H34	1.086603
C8	H32	1.091731
C9	C11	1.336782
C9	H35	1.085952
C11	C12	1.500022
C11	C13	1.498824
C12	H36	1.092861
C12	H37	1.093060
C12	H38	1.089781
C13	H41	1.087729
C13	H39	1.092906
C13	H40	1.092733
C14	C15	1.503715
C14	H43	1.091752
C14	H42	1.090598
C15	C17	1.386381
C15	C16	1.390735
C16	H44	1.083121
C16	C18	1.386596
C17	H45	1.082094
C17	C19	1.387366
C18	C20	1.389559
C19	H46	1.081859
C19	C20	1.383718
C20	H47	1.081951
C21	C22	1.390674
C21	C23	1.388313
C22	C24	1.386704
C22	H48	1.082561
C23	H49	1.082066
C23	C25	1.385902
C24	C26	1.387080
C24	H50	1.081864
C25	H51	1.082030
C25	C26	1.386804
C26	H52	1.081586

Total SCF energy

	Value	Units
Total Energy	-1117.84710545	Eh
Nuclear Repulsion	2350.62840186	Eh
Electronic Energy	-3468.47550730	Eh
One Electron Energy	-6189.88729093	Eh
Two Electron Energy	2721.41178363	Eh
Potential Energy	-2230.70931366	Eh
Kinetic Energy	1112.86220822	Eh
Virial Ratio	2.00447935
Dispersion correction	-0.028084581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09014	24.64613	-0.44401
y	-3.13909	3.33965	0.20056
z	2.71516	-3.07028	-0.35513
μ [Debye]			1.53244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84710545	Eh
Final Single Point Energy	-1117.87519003
Nuclear Repulsion	2350.62840186	Eh
Dispersion correction	-0.028084581	Eh

Report data

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