Phenothrin_RR_CONF55_gas

Title:	Phenothrin_RR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461632
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_CONF55_gas
O	0.435199	-2.156084	0.891706
O	-0.343906	-2.213289	-1.212010
O	3.393352	1.726903	-0.637107
C	-2.154886	0.088378	-0.025763
C	-2.944750	-1.166748	-0.247302
C	-1.657787	-1.236275	0.531955
C	-2.651363	1.085633	0.992060
C	-1.461577	0.735440	-1.198794
C	-4.230853	-1.423753	0.442515
C	-0.486072	-1.918636	-0.055757
C	-5.438682	-1.334893	-0.116435
C	-6.681810	-1.639034	0.664048
C	-5.664894	-0.935475	-1.542745
C	1.658487	-2.760488	0.508991
C	2.767676	-1.761091	0.308151
C	2.513914	-0.438825	-0.029474
C	4.082382	-2.200528	0.419100
C	3.573377	0.431535	-0.255247
C	5.130754	-1.328262	0.176938
C	4.885978	-0.007174	-0.156653
C	2.287231	2.428212	-0.258974
C	1.657214	3.193625	-1.229899
C	1.833089	2.445676	1.054761
C	0.577128	3.990344	-0.881803
C	0.745420	3.238625	1.386528
C	0.112925	4.013464	0.424394
H	-2.863116	-1.571816	-1.251451
H	-1.738720	-1.333671	1.609498
H	-3.407001	1.735245	0.546429
H	-1.830518	1.715732	1.337943
H	-3.104108	0.611148	1.861875
H	-2.131639	1.460989	-1.664070
H	-1.164448	0.021520	-1.963346
H	-0.572473	1.281516	-0.876381
H	-4.174350	-1.713281	1.488109
H	-7.354716	-0.778145	0.683420
H	-6.461342	-1.916194	1.694175
H	-7.240613	-2.460644	0.208800
H	-4.745292	-0.694465	-2.071734
H	-6.313958	-0.057890	-1.596177
H	-6.172755	-1.729801	-2.095512
H	1.527315	-3.350850	-0.400705
H	1.922932	-3.445067	1.316552
H	1.499230	-0.076940	-0.124775
H	4.289210	-3.227823	0.694030
H	6.151842	-1.675947	0.260776
H	5.697782	0.682957	-0.343264
H	2.021984	3.165641	-2.248147
H	2.327812	1.853558	1.813907
H	0.091922	4.588788	-1.641452
H	0.396972	3.256794	2.410996
H	-0.732496	4.632204	0.692961

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	1.417113
O1	C10	1.342687
O2	C10	1.201646
O3	C18	1.362426
O3	C21	1.363203
C4	C7	1.508963
C4	C8	1.508432
C4	C5	1.499435
C4	C6	1.520810
C5	H27	1.085845
C5	C6	1.506104
C5	C9	1.481877
C6	H28	1.084959
C6	C10	1.477815
C7	H30	1.091076
C7	H29	1.091591
C7	H31	1.089354
C8	H34	1.092087
C8	H33	1.087431
C8	H32	1.091735
C9	H35	1.086410
C9	C11	1.333856
C11	C13	1.498355
C11	C12	1.499007
C12	H36	1.092844
C12	H38	1.092957
C12	H37	1.089305
C13	H41	1.092899
C13	H40	1.092838
C13	H39	1.087926
C14	C15	1.506463
C14	H43	1.091208
C14	H42	1.092374
C15	C17	1.390635
C15	C16	1.388083
C16	C18	1.389591
C16	H44	1.081493
C17	H45	1.083374
C17	C19	1.385126
C18	C20	1.387483
C19	C20	1.384367
C19	H46	1.081912
C20	H47	1.081726
C21	C23	1.390126
C21	C22	1.387614
C22	H48	1.081975
C22	C24	1.386549
C23	C25	1.386312
C23	H49	1.082431
C24	H50	1.081955
C24	C26	1.386423
C25	C26	1.387850
C25	H51	1.082257
C26	H52	1.081529

Total SCF energy

	Value	Units
Total Energy	-1117.84722495	Eh
Nuclear Repulsion	2298.34262393	Eh
Electronic Energy	-3416.18984888	Eh
One Electron Energy	-6085.26600204	Eh
Two Electron Energy	2669.07615316	Eh
Potential Energy	-2230.69580535	Eh
Kinetic Energy	1112.84858040	Eh
Virial Ratio	2.00449176
Dispersion correction	-0.027516037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.11834	31.67037	-0.44797
y	0.82269	-0.56885	0.25384
z	0.58850	0.04351	0.63201
μ [Debye]			2.07207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84722495	Eh
Final Single Point Energy	-1117.87474099
Nuclear Repulsion	2298.34262393	Eh
Dispersion correction	-0.027516037	Eh

Report data

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