Cyphenothrin_RR_CONF168_gas

Title:	Cyphenothrin_RR_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458374
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_CONF168_gas
O	-1.092746	1.864743	-0.635816
O	0.677280	0.499417	-0.725535
O	-1.956530	-3.792453	0.414133
N	-3.973088	2.043058	-2.244494
C	1.644781	2.376570	1.613615
C	2.366794	2.728745	0.351746
C	0.862215	2.641996	0.333762
C	1.769555	0.974642	2.158144
C	1.487409	3.423843	2.688847
C	3.019624	4.045855	0.130221
C	0.193649	1.545579	-0.388192
C	4.159868	4.438625	0.699141
C	4.929799	3.595596	1.669008
C	4.766833	5.773877	0.391666
C	-1.886577	0.845234	-1.225904
C	-2.288743	-0.196255	-0.209333
C	-3.054142	1.529205	-1.786226
C	-1.923945	-1.518017	-0.413064
C	-2.983282	0.181323	0.931699
C	-2.252982	-2.474152	0.540134
C	-3.312046	-0.782522	1.871018
C	-2.947255	-2.105145	1.685795
C	-0.997578	-4.211883	-0.467521
C	-1.354951	-5.175331	-1.397257
C	0.305539	-3.735608	-0.403392
C	-0.396169	-5.671278	-2.268378
C	1.250845	-4.230831	-1.287459
C	0.906085	-5.198397	-2.220781
H	2.853540	1.884940	-0.132187
H	0.320038	3.581415	0.322778
H	0.863981	0.677459	2.690295
H	1.962342	0.234088	1.385933
H	2.595970	0.934359	2.870695
H	1.377538	4.427388	2.280916
H	0.611838	3.209343	3.303751
H	2.359760	3.432941	3.345155
H	2.534305	4.717006	-0.572566
H	4.459381	2.633780	1.863423
H	5.939088	3.404488	1.296022
H	5.047209	4.113535	2.624175
H	4.886896	6.369230	1.300179
H	5.764361	5.661035	-0.039835
H	4.162215	6.348210	-0.308911
H	-1.351463	0.368233	-2.053655
H	-1.373628	-1.790712	-1.303987
H	-3.268711	1.213869	1.086366
H	-3.856458	-0.502025	2.762658
H	-3.198763	-2.858580	2.420486
H	-2.374968	-5.534855	-1.429243
H	0.578615	-2.980961	0.323189
H	-0.673858	-6.426177	-2.991904
H	2.264893	-3.856790	-1.242328
H	1.649986	-5.582311	-2.905629

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	1.348331
O1	C15	1.420482
O2	C11	1.200897
O3	C20	1.357084
O3	C23	1.368512
N4	C17	1.148267
C5	C6	1.495875
C5	C8	1.509133
C5	C7	1.523445
C5	C9	1.509195
C6	H29	1.087713
C6	C7	1.507185
C6	C10	1.486620
C7	H30	1.084705
C7	C11	1.473203
C8	H32	1.087151
C8	H31	1.091589
C8	H33	1.091931
C9	H36	1.091705
C9	H34	1.088844
C9	H35	1.091211
C10	C12	1.333452
C10	H37	1.086226
C12	C14	1.498614
C12	C13	1.498043
C13	H39	1.092843
C13	H40	1.092881
C13	H38	1.088200
C14	H41	1.092820
C14	H43	1.089142
C14	H42	1.092698
C15	C16	1.509918
C15	H44	1.095011
C15	C17	1.464577
C16	C19	1.388130
C16	C18	1.386232
C18	C20	1.389621
C18	H45	1.082107
C19	C21	1.385425
C19	H46	1.082378
C20	C22	1.389504
C21	H47	1.081705
C21	C22	1.384454
C22	H48	1.081985
C23	C24	1.385769
C23	C25	1.388908
C24	H49	1.081996
C24	C26	1.387111
C25	H50	1.082581
C25	C27	1.385794
C26	H51	1.081884
C26	C28	1.386271
C27	C28	1.387852
C27	H52	1.081775
C28	H53	1.081571

Total SCF energy

	Value	Units
Total Energy	-1210.08262617	Eh
Nuclear Repulsion	2472.67477345	Eh
Electronic Energy	-3682.75739962	Eh
One Electron Energy	-6556.31319144	Eh
Two Electron Energy	2873.55579183	Eh
Potential Energy	-2414.86047837	Eh
Kinetic Energy	1204.77785220	Eh
Virial Ratio	2.00440311
Dispersion correction	-0.026385772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.46531	-30.87919	1.58612
y	21.25103	-21.37780	-0.12677
z	15.42182	-14.43222	0.98960
μ [Debye]			4.76284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08262617	Eh
Final Single Point Energy	-1210.10901194
Nuclear Repulsion	2472.67477345	Eh
Dispersion correction	-0.026385772	Eh

Report data

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