Cyphenothrin_RR_CONF19_gas

Title:	Cyphenothrin_RR_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420798
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_CONF19_gas
O	-1.191627	1.217033	1.273722
O	-0.951313	2.439338	-0.585213
O	-1.516754	-3.206091	-1.229606
N	-3.750554	0.483876	3.243455
C	1.945290	1.166266	-0.317516
C	1.979472	2.638562	-0.045839
C	0.976349	1.786327	0.682554
C	1.451238	0.681979	-1.658740
C	3.007208	0.278536	0.282631
C	3.077366	3.289531	0.716511
C	-0.456815	1.885171	0.355680
C	4.305881	3.506453	0.245187
C	4.743192	3.100523	-1.128886
C	5.350148	4.195366	1.069887
C	-2.568935	1.078380	0.988999
C	-2.847982	-0.005460	-0.031766
C	-3.211387	0.744266	2.263369
C	-1.999643	-1.102054	-0.127915
C	-3.974664	0.091428	-0.829809
C	-2.292092	-2.107450	-1.039600
C	-4.261222	-0.927063	-1.727895
C	-3.429597	-2.024702	-1.837510
C	-0.392623	-3.398830	-0.472500
C	0.844989	-3.251004	-1.078403
C	-0.490917	-3.784848	0.857011
C	1.996834	-3.496795	-0.344853
C	0.666785	-4.017708	1.582971
C	1.912045	-3.874009	0.986877
H	1.538791	3.247554	-0.831985
H	1.185772	1.549118	1.720226
H	0.730241	1.354314	-2.117723
H	2.296133	0.585070	-2.344015
H	0.985935	-0.301765	-1.570769
H	2.631054	-0.739924	0.394628
H	3.884928	0.241091	-0.365970
H	3.339913	0.627193	1.259055
H	2.840980	3.630146	1.720440
H	5.607370	2.433304	-1.079895
H	3.960246	2.596844	-1.692151
H	5.060062	3.973351	-1.705191
H	4.983386	4.457482	2.061374
H	6.232409	3.562384	1.193149
H	5.691475	5.113008	0.584659
H	-2.992479	2.024952	0.635649
H	-1.120794	-1.165649	0.499973
H	-4.625252	0.953606	-0.758064
H	-5.139826	-0.860100	-2.355194
H	-3.644917	-2.817793	-2.541204
H	0.900467	-2.960370	-2.119462
H	-1.463798	-3.904288	1.316538
H	2.963629	-3.389232	-0.818782
H	0.593088	-4.317248	2.619818
H	2.811829	-4.062816	1.556589

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	1.352464
O1	C15	1.413248
O2	C11	1.198711
O3	C23	1.368952
O3	C20	1.358037
N4	C17	1.148509
C5	C7	1.524291
C5	C9	1.508612
C5	C8	1.509140
C5	C6	1.497542
C6	C7	1.504366
C6	H29	1.087702
C6	C10	1.486711
C7	H30	1.084845
C7	C11	1.473287
C8	H32	1.092172
C8	H33	1.091787
C8	H31	1.087445
C9	H36	1.088879
C9	H34	1.091465
C9	H35	1.092006
C10	H37	1.086172
C10	C12	1.333586
C12	C13	1.498031
C12	C14	1.498407
C13	H38	1.092879
C13	H40	1.092869
C13	H39	1.088101
C14	H43	1.092711
C14	H41	1.089158
C14	H42	1.092815
C15	H44	1.095557
C15	C17	1.465741
C15	C16	1.514773
C16	C19	1.384078
C16	C18	1.389763
C18	H45	1.081972
C18	C20	1.388350
C19	C21	1.387803
C19	H46	1.082480
C20	C22	1.391914
C21	H47	1.081634
C21	C22	1.381458
C22	H48	1.081916
C23	C25	1.387902
C23	C24	1.385877
C24	H49	1.082289
C24	C26	1.387536
C25	C27	1.386187
C25	H50	1.082556
C26	H51	1.082068
C26	C28	1.386717
C27	H52	1.081761
C27	C28	1.388038
C28	H53	1.081587

Total SCF energy

	Value	Units
Total Energy	-1210.08161564	Eh
Nuclear Repulsion	2558.35686378	Eh
Electronic Energy	-3768.43847942	Eh
One Electron Energy	-6727.49877925	Eh
Two Electron Energy	2959.06029983	Eh
Potential Energy	-2414.85001262	Eh
Kinetic Energy	1204.76839698	Eh
Virial Ratio	2.00441016
Dispersion correction	-0.029362102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.46630	-34.84064	1.62567
y	12.15347	-12.36758	-0.21412
z	-5.98026	5.12886	-0.85140
μ [Debye]			4.69615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08161564	Eh
Final Single Point Energy	-1210.11097774
Nuclear Repulsion	2558.35686378	Eh
Dispersion correction	-0.029362102	Eh

Report data

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