Phenothrin_RR_CONF56_gas

Title:	Phenothrin_RR_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417544
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_CONF56_gas
O	0.477467	-2.072576	1.146674
O	-0.297166	-2.478506	-0.919566
O	3.246942	1.693879	-0.852474
C	-2.113317	-0.009897	-0.124062
C	-2.904816	-1.283509	-0.139437
C	-1.617339	-1.229891	0.638552
C	-2.601330	1.138189	0.724397
C	-1.431536	0.438309	-1.392262
C	-4.194829	-1.420519	0.580196
C	-0.443108	-1.996577	0.170658
C	-5.398421	-1.285731	0.021799
C	-6.654621	-1.466008	0.818678
C	-5.602421	-0.953636	-1.424772
C	1.716935	-2.691506	0.858897
C	2.777576	-1.710894	0.427272
C	2.470546	-0.420575	0.021679
C	4.102041	-2.136597	0.418014
C	3.486464	0.434651	-0.390444
C	5.104768	-1.278994	-0.000937
C	4.807107	0.012739	-0.402435
C	2.186167	2.423053	-0.405297
C	1.870867	2.527247	0.944700
C	1.457632	3.128137	-1.352642
C	0.820259	3.342613	1.335491
C	0.417123	3.949650	-0.946556
C	0.090122	4.057717	0.396558
H	-2.825608	-1.843580	-1.066868
H	-1.697398	-1.150399	1.717685
H	-3.062990	0.806396	1.653703
H	-3.348312	1.720244	0.180933
H	-1.773801	1.804850	0.972709
H	-1.101893	-0.390140	-2.015121
H	-0.565724	1.066678	-1.172249
H	-2.124086	1.042642	-1.982099
H	-4.144271	-1.655386	1.639571
H	-6.447865	-1.693833	1.863657
H	-7.263556	-2.278032	0.413323
H	-7.274289	-0.566402	0.785832
H	-6.202665	-0.046735	-1.529138
H	-6.152402	-1.748603	-1.934254
H	-4.669800	-0.794158	-1.961767
H	1.596744	-3.464909	0.096519
H	2.026983	-3.179843	1.784289
H	1.447450	-0.070297	0.021639
H	4.350743	-3.141413	0.738133
H	6.133380	-1.614399	-0.006120
H	5.584792	0.691354	-0.726064
H	2.442815	1.982838	1.684902
H	1.716029	3.034004	-2.399047
H	0.577644	3.425215	2.386816
H	-0.145436	4.500593	-1.688531
H	-0.725142	4.695099	0.710822

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	1.414981
O1	C10	1.343816
O2	C10	1.200893
O3	C18	1.362534
O3	C21	1.362683
C4	C8	1.507994
C4	C7	1.508688
C4	C5	1.499598
C4	C6	1.521828
C5	H27	1.086316
C5	C6	1.505237
C5	C9	1.483502
C6	H28	1.085014
C6	C10	1.478361
C7	H30	1.091844
C7	H31	1.091284
C7	H29	1.089416
C8	H33	1.092192
C8	H32	1.087633
C8	H34	1.092132
C9	H35	1.086275
C9	C11	1.333645
C11	C13	1.498156
C11	C12	1.498517
C12	H37	1.092931
C12	H36	1.089327
C12	H38	1.092867
C13	H41	1.087924
C13	H40	1.092714
C13	H39	1.092545
C14	H43	1.091308
C14	C15	1.507601
C14	H42	1.092620
C15	C17	1.391228
C15	C16	1.386974
C16	C18	1.390448
C16	H44	1.081397
C17	H45	1.083505
C17	C19	1.384364
C18	C20	1.386453
C19	C20	1.385055
C19	H46	1.081927
C20	H47	1.081688
C21	C22	1.390238
C21	C23	1.387577
C22	C24	1.386116
C22	H48	1.082314
C23	H49	1.081940
C23	C25	1.386524
C24	C26	1.387829
C24	H50	1.082113
C25	H51	1.081914
C25	C26	1.386565
C26	H52	1.081514

Total SCF energy

	Value	Units
Total Energy	-1117.84687048	Eh
Nuclear Repulsion	2302.37578248	Eh
Electronic Energy	-3420.22265295	Eh
One Electron Energy	-6093.33540981	Eh
Two Electron Energy	2673.11275686	Eh
Potential Energy	-2230.69682679	Eh
Kinetic Energy	1112.84995631	Eh
Virial Ratio	2.00449020
Dispersion correction	-0.027664382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.59068	31.16574	-0.42494
y	1.13926	-0.77942	0.35983
z	0.18369	0.44871	0.63240
μ [Debye]			2.14173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84687048	Eh
Final Single Point Energy	-1117.87453486
Nuclear Repulsion	2302.37578248	Eh
Dispersion correction	-0.027664382	Eh

Report data

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