Cyphenothrin_RR_CONF187_gas

Title:	Cyphenothrin_RR_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420800
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF187_gas
O	-0.858314	1.855516	-0.572051
O	0.852064	0.421847	-0.414554
O	-1.996931	-3.786015	0.388970
N	-3.608436	2.078722	-2.390085
C	1.512894	2.363342	2.013473
C	2.483101	2.552424	0.896976
C	1.001513	2.591004	0.596751
C	1.388419	1.003809	2.657029
C	1.269216	3.503779	2.972663
C	3.303844	3.785055	0.768993
C	0.376177	1.496698	-0.165681
C	3.618658	4.385606	-0.379680
C	3.165300	3.892494	-1.719720
C	4.470745	5.618416	-0.409466
C	-1.623396	0.848047	-1.218015
C	-2.134033	-0.178932	-0.235247
C	-2.731504	1.552820	-1.867519
C	-1.812369	-1.514082	-0.417530
C	-2.894384	0.225484	0.854431
C	-2.245294	-2.456315	0.508182
C	-3.329487	-0.723775	1.763975
C	-3.004413	-2.060620	1.601389
C	-0.884454	-4.244117	-0.259847
C	-1.047075	-5.352477	-1.077810
C	0.371929	-3.679524	-0.075407
C	0.055384	-5.900595	-1.714790
C	1.462972	-4.231013	-0.729210
C	1.312930	-5.340041	-1.549095
H	2.967198	1.636250	0.565897
H	0.564164	3.567253	0.420759
H	1.614364	0.189172	1.972645
H	2.082460	0.931342	3.496675
H	0.381084	0.845469	3.047307
H	2.006548	3.492271	3.778179
H	1.324643	4.477515	2.486375
H	0.281976	3.415841	3.428719
H	3.695072	4.203312	1.692385
H	2.603619	2.962857	-1.666335
H	2.539161	4.638313	-2.216869
H	4.023210	3.724295	-2.375303
H	4.756637	5.945957	0.589466
H	5.385684	5.448738	-0.982353
H	3.947331	6.444277	-0.898108
H	-1.034967	0.354686	-1.998844
H	-1.211882	-1.811896	-1.267396
H	-3.148239	1.268881	0.991138
H	-3.925387	-0.421498	2.614581
H	-3.337307	-2.803598	2.313950
H	-2.032601	-5.780710	-1.205392
H	0.503230	-2.814288	0.561863
H	-0.074367	-6.766370	-2.350541
H	2.439455	-3.786454	-0.590714
H	2.170239	-5.764425	-2.053681

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	C11	1.348279
O1	C15	1.420427
O2	C11	1.201545
O3	C23	1.366904
O3	C20	1.357939
N4	C17	1.148328
C5	C7	1.523300
C5	C8	1.509301
C5	C6	1.491180
C5	C9	1.509974
C6	H29	1.087813
C6	C7	1.512193
C6	C10	1.486398
C7	H30	1.084117
C7	C11	1.473042
C8	H31	1.087688
C8	H32	1.091765
C8	H33	1.091839
C9	H34	1.092084
C9	H35	1.089821
C9	H36	1.091038
C10	C12	1.333874
C10	H37	1.086578
C12	C13	1.498132
C12	C14	1.498920
C13	H40	1.092744
C13	H39	1.093368
C13	H38	1.087456
C14	H42	1.092750
C14	H43	1.093060
C14	H41	1.089441
C15	H44	1.095147
C15	C17	1.465081
C15	C16	1.510387
C16	C19	1.388915
C16	C18	1.385395
C18	H45	1.082382
C18	C20	1.390025
C19	C21	1.384802
C19	H46	1.082501
C20	C22	1.388502
C21	H47	1.081665
C21	C22	1.385374
C22	H48	1.081932
C23	C25	1.389706
C23	C24	1.387073
C24	C26	1.386215
C24	H49	1.082092
C25	H50	1.082583
C25	C27	1.386353
C26	H51	1.081934
C26	C28	1.386758
C27	C28	1.387324
C27	H52	1.081819
C28	H53	1.081521

Total SCF energy

	Value	Units
Total Energy	-1210.08247849	Eh
Nuclear Repulsion	2491.20919152	Eh
Electronic Energy	-3701.29167002	Eh
One Electron Energy	-6593.34240496	Eh
Two Electron Energy	2892.05073495	Eh
Potential Energy	-2414.84312116	Eh
Kinetic Energy	1204.76064267	Eh
Virial Ratio	2.00441734
Dispersion correction	-0.026387392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.00637	-25.67634	1.33003
y	21.72713	-21.75587	-0.02873
z	9.61671	-8.73089	0.88582
μ [Debye]			4.06249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08247849	Eh
Final Single Point Energy	-1210.10886588
Nuclear Repulsion	2491.20919152	Eh
Dispersion correction	-0.026387392	Eh

Report data

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