Phenothrin_RS_CONF86_gas

Title:	Phenothrin_RS_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410247
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_RS_CONF86_gas
O	-1.694859	2.151135	0.083059
O	-1.973446	0.703849	-1.593101
O	3.324893	1.262584	0.180066
C	-3.571749	-0.982217	0.496439
C	-2.154825	-1.431209	0.684927
C	-2.484791	0.058728	0.668571
C	-4.505230	-1.139075	1.673884
C	-4.257098	-1.194539	-0.830211
C	-1.378489	-2.096711	-0.381056
C	-2.038969	0.955165	-0.418891
C	-0.861869	-3.326757	-0.304747
C	-0.081326	-3.902938	-1.448218
C	-1.006859	-4.246521	0.870548
C	-1.120748	3.082144	-0.826503
C	0.265349	2.680336	-1.250665
C	1.147342	2.155407	-0.315185
C	0.678535	2.851245	-2.564711
C	2.424051	1.776369	-0.704796
C	1.968801	2.506455	-2.935752
C	2.845363	1.957383	-2.014413
C	2.921354	0.356916	1.117746
C	1.964184	-0.617599	0.858583
C	3.550979	0.410851	2.353818
C	1.641730	-1.531190	1.849628
C	3.224995	-0.516214	3.331237
C	2.266350	-1.488651	3.087352
H	-1.924500	-1.773915	1.688466
H	-2.452512	0.532199	1.642845
H	-5.311121	-0.403791	1.634466
H	-3.989473	-1.014193	2.627037
H	-4.960217	-2.131250	1.671893
H	-5.065691	-0.473550	-0.962998
H	-4.697664	-2.192766	-0.850844
H	-3.592993	-1.107481	-1.683885
H	-1.229209	-1.545182	-1.301072
H	0.937857	-4.152161	-1.141109
H	-0.018433	-3.213803	-2.289231
H	-0.534317	-4.830847	-1.806691
H	-1.567297	-5.140459	0.584664
H	-1.524369	-3.800802	1.717416
H	-0.030992	-4.595926	1.217962
H	-1.094863	4.022783	-0.274390
H	-1.761573	3.223219	-1.699854
H	0.835833	2.023350	0.713838
H	-0.012330	3.238971	-3.302371
H	2.289170	2.641052	-3.960367
H	3.846336	1.663905	-2.301424
H	1.466484	-0.673229	-0.101313
H	4.294232	1.175145	2.539317
H	0.892472	-2.281660	1.636146
H	3.720773	-0.470439	4.291969
H	2.009946	-2.207905	3.853437

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	1.422563
O1	C10	1.341905
O2	C10	1.202590
O3	C18	1.363258
O3	C21	1.364669
C4	C6	1.514818
C4	C8	1.508239
C4	C5	1.498264
C4	C7	1.510751
C5	H27	1.085167
C5	C9	1.477129
C5	C6	1.526125
C6	H28	1.083710
C6	C10	1.478151
C7	H31	1.091526
C7	H29	1.091630
C7	H30	1.090918
C8	H34	1.085069
C8	H33	1.091321
C8	H32	1.091458
C9	H35	1.083004
C9	C11	1.336313
C11	C12	1.499586
C11	C13	1.499435
C12	H36	1.093235
C12	H37	1.089112
C12	H38	1.093032
C13	H39	1.093136
C13	H40	1.087965
C13	H41	1.093205
C14	H43	1.092383
C14	H42	1.091009
C14	C15	1.504203
C15	C16	1.388735
C15	C17	1.388038
C16	C18	1.387607
C16	H44	1.083220
C17	H45	1.082482
C17	C19	1.386123
C18	C20	1.387576
C19	H46	1.081937
C19	C20	1.385174
C20	H47	1.081874
C21	C23	1.388240
C21	C22	1.390331
C22	H48	1.082682
C22	C24	1.385928
C23	H49	1.082118
C23	C25	1.386024
C24	H50	1.081743
C24	C26	1.387055
C25	C26	1.387124
C25	H51	1.082080
C26	H52	1.081645

Total SCF energy

	Value	Units
Total Energy	-1117.84553225	Eh
Nuclear Repulsion	2352.61152049	Eh
Electronic Energy	-3470.45705274	Eh
One Electron Energy	-6194.01609530	Eh
Two Electron Energy	2723.55904256	Eh
Potential Energy	-2230.69939130	Eh
Kinetic Energy	1112.85385905	Eh
Virial Ratio	2.00448547
Dispersion correction	-0.027921388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72722	17.24810	-0.47912
y	-21.83402	21.63375	-0.20027
z	2.54998	-2.05733	0.49266
μ [Debye]			1.81942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84553225	Eh
Final Single Point Energy	-1117.87345364
Nuclear Repulsion	2352.61152049	Eh
Dispersion correction	-0.027921388	Eh

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