Cyphenothrin_RR_CONF359_gas

Title:	Cyphenothrin_RR_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458439
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF359_gas
O	-1.045141	1.744232	-0.234692
O	0.804342	0.603608	-0.775273
O	-1.590212	-3.853799	0.367554
N	-3.805809	2.255462	-1.995108
C	1.982770	2.038569	1.739136
C	2.399230	2.795658	0.518755
C	0.938132	2.469847	0.719315
C	2.380920	0.588992	1.871675
C	1.925071	2.762535	3.062300
C	2.832615	4.217049	0.563397
C	0.278209	1.497832	-0.169599
C	4.023398	4.637493	0.991636
C	5.089521	3.712794	1.494237
C	4.385599	6.091547	0.991068
C	-1.827638	0.852868	-1.021037
C	-2.325177	-0.306785	-0.192717
C	-2.933394	1.650235	-1.556945
C	-1.718507	-1.546802	-0.343051
C	-3.338274	-0.123524	0.738861
C	-2.143948	-2.615493	0.437336
C	-3.744344	-1.194544	1.518380
C	-3.157603	-2.439572	1.370887
C	-0.905232	-4.221741	-0.760217
C	0.442960	-4.517531	-0.647425
C	-1.559303	-4.338818	-1.979299
C	1.143805	-4.937513	-1.768875
C	-0.847126	-4.752798	-3.093538
C	0.504661	-5.051625	-2.993584
H	2.878710	2.184738	-0.242692
H	0.301228	3.288063	1.037419
H	2.504951	0.090876	0.913964
H	3.330461	0.524208	2.407006
H	1.642379	0.030009	2.448989
H	2.908641	2.769473	3.536117
H	1.607168	3.798935	2.959585
H	1.232745	2.261865	3.740980
H	2.122217	4.955599	0.203453
H	4.777209	2.670370	1.505311
H	5.986485	3.786190	0.874232
H	5.393356	3.985086	2.507994
H	3.570709	6.717511	0.630131
H	4.649641	6.429176	1.996256
H	5.258240	6.279481	0.360907
H	-1.246284	0.479487	-1.869448
H	-0.911071	-1.667833	-1.053640
H	-3.816151	0.841330	0.850195
H	-4.536697	-1.062641	2.242769
H	-3.479057	-3.279932	1.971925
H	0.933898	-4.422154	0.311996
H	-2.615231	-4.111885	-2.053783
H	2.196809	-5.169523	-1.682250
H	-1.354174	-4.846017	-4.044670
H	1.055057	-5.375635	-3.866336

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	C15	1.423085
O1	C11	1.347667
O2	C11	1.201372
O3	C23	1.369834
O3	C20	1.358269
N4	C17	1.148649
C5	C8	1.509094
C5	C9	1.509377
C5	C7	1.522269
C5	C6	1.495310
C6	C10	1.486663
C6	H29	1.087624
C6	C7	1.510359
C7	H30	1.084580
C7	C11	1.473255
C8	H32	1.091973
C8	H33	1.091419
C8	H31	1.086606
C9	H34	1.091769
C9	H36	1.091143
C9	H35	1.088916
C10	H37	1.086131
C10	C12	1.333464
C12	C14	1.498487
C12	C13	1.498097
C13	H40	1.092777
C13	H39	1.092858
C13	H38	1.088260
C14	H42	1.092755
C14	H41	1.089106
C14	H43	1.092668
C15	C16	1.509455
C15	H44	1.094160
C15	C17	1.464817
C16	C19	1.388448
C16	C18	1.388629
C18	C20	1.390002
C18	H45	1.082376
C19	C21	1.385506
C19	H46	1.082453
C20	C22	1.389231
C21	H47	1.081647
C21	C22	1.384238
C22	H48	1.082028
C23	C24	1.384859
C23	C25	1.388408
C24	H49	1.081945
C24	C26	1.387523
C25	H50	1.082604
C25	C27	1.385678
C26	H51	1.081735
C26	C28	1.386160
C27	C28	1.388026
C27	H52	1.081869
C28	H53	1.081487

Total SCF energy

	Value	Units
Total Energy	-1210.08315978	Eh
Nuclear Repulsion	2454.67948405	Eh
Electronic Energy	-3664.76264382	Eh
One Electron Energy	-6520.42576772	Eh
Two Electron Energy	2855.66312390	Eh
Potential Energy	-2414.85436966	Eh
Kinetic Energy	1204.77120988	Eh
Virial Ratio	2.00440909
Dispersion correction	-0.025629483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.34081	-30.96589	1.37493
y	20.08818	-20.46490	-0.37672
z	14.97825	-14.11205	0.86620
μ [Debye]			4.24004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08315978	Eh
Final Single Point Energy	-1210.10878926
Nuclear Repulsion	2454.67948405	Eh
Dispersion correction	-0.025629483	Eh

Report data

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