Phenothrin_RR_CONF46_gas

Title:	Phenothrin_RR_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417565
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_CONF46_gas
O	0.698298	-2.094984	-1.507601
O	0.087081	-3.002526	0.442747
O	2.651470	2.207741	0.461303
C	-2.817832	-2.491742	-0.610940
C	-2.404254	-1.392206	0.314197
C	-1.505481	-1.776880	-0.856034
C	-3.893975	-2.241385	-1.641933
C	-2.839214	-3.904368	-0.078470
C	-3.059391	-0.072572	0.359280
C	-0.189772	-2.372010	-0.542911
C	-2.976236	0.819569	1.351246
C	-3.743741	2.107438	1.295462
C	-2.145059	0.647807	2.586576
C	2.064628	-2.370819	-1.210843
C	2.595121	-1.404803	-0.187704
C	2.386872	-0.042666	-0.376100
C	3.261145	-1.851863	0.942914
C	2.816994	0.861629	0.583210
C	3.724177	-0.936796	1.877275
C	3.495577	0.417656	1.711811
C	1.580892	2.733836	-0.200727
C	0.296594	2.209850	-0.100349
C	1.814447	3.876888	-0.953067
C	-0.743717	2.832030	-0.773592
C	0.761319	4.497846	-1.605993
C	-0.520800	3.975548	-1.526547
H	-2.022431	-1.751999	1.263009
H	-1.499540	-1.097374	-1.700749
H	-3.820853	-1.259699	-2.108736
H	-4.885567	-2.323811	-1.193287
H	-3.827692	-2.981805	-2.440600
H	-3.825776	-4.123027	0.334345
H	-2.104758	-4.073773	0.704141
H	-2.649701	-4.623695	-0.877552
H	-3.685231	0.185981	-0.489759
H	-4.434474	2.185484	2.138971
H	-4.327544	2.200881	0.379933
H	-3.075371	2.969688	1.360879
H	-1.541955	-0.257157	2.589059
H	-2.774901	0.633466	3.479479
H	-1.463513	1.494095	2.703120
H	2.582069	-2.254190	-2.163837
H	2.197012	-3.402075	-0.877504
H	1.872380	0.306487	-1.262878
H	3.400266	-2.912831	1.104114
H	4.244132	-1.284009	2.760181
H	3.833312	1.134545	2.448437
H	0.098481	1.321978	0.486860
H	2.818753	4.274605	-1.016882
H	-1.735738	2.407033	-0.700470
H	0.949861	5.390449	-2.187801
H	-1.339548	4.455441	-2.045424

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	1.425134
O1	C10	1.340164
O2	C10	1.202381
O3	C18	1.361718
O3	C21	1.364257
C4	C6	1.514386
C4	C5	1.495294
C4	C8	1.509799
C4	C7	1.511195
C5	C6	1.524863
C5	H27	1.084197
C5	C9	1.473998
C6	H28	1.084116
C6	C10	1.477605
C7	H29	1.089477
C7	H30	1.091482
C7	H31	1.091093
C8	H32	1.091573
C8	H33	1.086556
C8	H34	1.091732
C9	C11	1.336722
C9	H35	1.085998
C11	C13	1.498799
C11	C12	1.500261
C12	H37	1.089840
C12	H38	1.092919
C12	H36	1.093028
C13	H39	1.087520
C13	H40	1.092787
C13	H41	1.092836
C14	C15	1.503803
C14	H43	1.091847
C14	H42	1.090663
C15	C17	1.386271
C15	C16	1.390783
C16	H44	1.083044
C16	C18	1.386734
C17	H45	1.082124
C17	C19	1.387363
C18	C20	1.389722
C19	H46	1.081866
C19	C20	1.383538
C20	H47	1.081949
C21	C22	1.390704
C21	C23	1.388212
C22	C24	1.386583
C22	H48	1.082765
C23	H49	1.082073
C23	C25	1.385994
C24	C26	1.387179
C24	H50	1.081700
C25	H51	1.082030
C25	C26	1.386700
C26	H52	1.081609

Total SCF energy

	Value	Units
Total Energy	-1117.84729665	Eh
Nuclear Repulsion	2346.17065889	Eh
Electronic Energy	-3464.01795554	Eh
One Electron Energy	-6180.97948706	Eh
Two Electron Energy	2716.96153152	Eh
Potential Energy	-2230.70780851	Eh
Kinetic Energy	1112.86051186	Eh
Virial Ratio	2.00448105
Dispersion correction	-0.027834428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.52226	25.05340	-0.46886
y	-3.20923	3.40000	0.19077
z	2.69766	-3.06809	-0.37043
μ [Debye]			1.59435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84729665	Eh
Final Single Point Energy	-1117.87513108
Nuclear Repulsion	2346.17065889	Eh
Dispersion correction	-0.027834428	Eh

Report data

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