Phenothrin_RR_CONF27_gas

Title:	Phenothrin_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461568
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF27_gas
O	0.683889	-2.236878	-1.329881
O	0.114722	-2.632468	0.795527
O	3.052928	2.132720	-0.113593
C	-2.801832	-2.497805	-0.360285
C	-2.452683	-1.190387	0.285076
C	-1.515890	-1.790112	-0.743139
C	-3.878040	-2.533184	-1.418605
C	-2.774909	-3.744168	0.490986
C	-3.152766	0.071902	-0.023876
C	-0.184808	-2.265861	-0.308828
C	-3.740134	0.891383	0.851723
C	-4.387784	2.165117	0.394677
C	-3.809318	0.649440	2.328987
C	2.031531	-2.580334	-1.032579
C	2.735314	-1.513175	-0.240181
C	2.546200	-0.174378	-0.557428
C	3.600280	-1.859542	0.789149
C	3.201145	0.807335	0.172774
C	4.277832	-0.873441	1.488576
C	4.075192	0.464858	1.193698
C	1.809164	2.660233	-0.298985
C	1.726018	3.779516	-1.117364
C	0.671081	2.159045	0.322317
C	0.501836	4.398051	-1.312051
C	-0.548756	2.782992	0.108729
C	-0.642907	3.901028	-0.705778
H	-2.090420	-1.291071	1.302665
H	-1.523551	-1.327942	-1.724430
H	-3.868858	-1.657505	-2.066236
H	-4.864702	-2.586790	-0.955240
H	-3.759738	-3.412813	-2.053516
H	-2.563119	-4.626790	-0.115721
H	-3.753220	-3.890348	0.952483
H	-2.033969	-3.698588	1.284674
H	-3.173851	0.363081	-1.070143
H	-4.297408	2.308445	-0.681548
H	-3.939727	3.033065	0.886982
H	-5.450629	2.182279	0.648739
H	-3.341980	-0.281426	2.641138
H	-4.849518	0.620851	2.662750
H	-3.331260	1.464488	2.878555
H	2.503997	-2.703751	-2.008230
H	2.084006	-3.538583	-0.510894
H	1.877365	0.108264	-1.361404
H	3.733383	-2.900655	1.054186
H	4.950866	-1.146523	2.290320
H	4.582552	1.243026	1.748236
H	2.621653	4.158999	-1.591505
H	0.724824	1.291137	0.966578
H	0.444166	5.271156	-1.948748
H	-1.433119	2.375478	0.579750
H	-1.599491	4.380556	-0.864520

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	C10	1.340904
O1	C14	1.422143
O2	C10	1.201549
O3	C21	1.363667
O3	C18	1.364045
C4	C5	1.499246
C4	C8	1.509572
C4	C6	1.516922
C4	C7	1.509807
C5	H27	1.084831
C5	C6	1.514753
C5	C9	1.476124
C6	H28	1.084708
C6	C10	1.478764
C7	H31	1.091263
C7	H29	1.089185
C7	H30	1.091367
C8	H33	1.091531
C8	H32	1.091774
C8	H34	1.086743
C9	H35	1.086234
C9	C11	1.335374
C11	C13	1.498543
C11	C12	1.500247
C12	H38	1.092923
C12	H36	1.089482
C12	H37	1.093825
C13	H39	1.087361
C13	H41	1.093100
C13	H40	1.092809
C14	C15	1.504006
C14	H43	1.092314
C14	H42	1.091032
C15	C17	1.388401
C15	C16	1.388808
C16	H44	1.083330
C16	C18	1.387771
C17	H45	1.082533
C17	C19	1.385882
C18	C20	1.386915
C19	H46	1.081823
C19	C20	1.385301
C20	H47	1.081884
C21	C22	1.389047
C21	C23	1.390122
C22	C24	1.385320
C22	H48	1.082118
C23	C25	1.386698
C23	H49	1.082231
C24	C26	1.387456
C24	H50	1.082137
C25	C26	1.386467
C25	H51	1.081678
C26	H52	1.081757

Total SCF energy

	Value	Units
Total Energy	-1117.84795450	Eh
Nuclear Repulsion	2315.56641392	Eh
Electronic Energy	-3433.41436842	Eh
One Electron Energy	-6119.80923179	Eh
Two Electron Energy	2686.39486337	Eh
Potential Energy	-2230.70799271	Eh
Kinetic Energy	1112.86003821	Eh
Virial Ratio	2.00448207
Dispersion correction	-0.026753544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.04433	29.43121	-0.61312
y	-3.79236	3.66350	-0.12886
z	3.01151	-3.34803	-0.33652
μ [Debye]			1.80765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8479545	Eh
Final Single Point Energy	-1117.87470804
Nuclear Repulsion	2315.56641392	Eh
Dispersion correction	-0.026753544	Eh

Report data

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