Cyphenothrin_RS_CONF18_gas

Title:	Cyphenothrin_RS_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420235
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF18_gas
O	-2.966398	3.359862	-0.813964
O	-1.144359	-1.558860	-0.042692
O	-2.586794	-0.324066	1.136306
O	3.561412	0.864198	0.461120
N	0.855510	-4.086956	0.709361
C	-3.292039	1.012947	-1.484989
C	-4.214196	-0.154543	-1.502630
C	-2.732207	-0.385937	-1.255058
C	-3.292507	2.045790	-0.401427
C	-2.070634	2.702212	0.070239
C	-5.237068	-0.367418	-0.413344
C	-4.703820	-0.615664	-2.856362
C	-2.195110	-0.722888	0.072148
C	-2.029411	3.246103	1.473952
C	-0.722227	2.350124	-0.500877
C	-0.462689	-1.877794	1.164448
C	0.478741	-0.773816	1.581680
C	0.266533	-3.118646	0.893202
C	1.593854	-0.498938	0.797387
C	0.206408	-0.021723	2.712402
C	2.455631	0.523060	1.168285
C	1.066906	1.009457	3.063937
C	2.188099	1.283481	2.303543
C	4.101829	-0.018093	-0.437616
C	4.255618	0.403068	-1.748458
C	4.530411	-1.277831	-0.040374
C	4.846523	-0.447303	-2.672024
C	5.107043	-2.122405	-0.975440
C	5.267479	-1.712011	-2.291780
H	-3.035032	1.424583	-2.456074
H	-2.179182	-0.822525	-2.078219
H	-4.125393	1.992867	0.298412
H	-5.509724	-1.422476	-0.355699
H	-4.905524	-0.062067	0.574472
H	-6.143463	0.192132	-0.652282
H	-4.949992	-1.678597	-2.841803
H	-3.960489	-0.456854	-3.638528
H	-5.603652	-0.067796	-3.141302
H	-1.603915	2.503738	2.149436
H	-3.024805	3.504362	1.834212
H	-1.409512	4.142977	1.526113
H	-0.201487	1.650066	0.153040
H	-0.101318	3.244754	-0.576611
H	-0.786152	1.906341	-1.493151
H	-1.177195	-2.077098	1.969400
H	1.789928	-1.088650	-0.089896
H	-0.672242	-0.229154	3.307643
H	0.862988	1.604358	3.944092
H	2.864577	2.081806	2.578791
H	3.919933	1.390511	-2.036296
H	4.410911	-1.598654	0.986813
H	4.970774	-0.118378	-3.695296
H	5.434764	-3.106818	-0.669736
H	5.720265	-2.375381	-3.015982

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	C9	1.415387
O1	C10	1.420110
O2	C13	1.347633
O2	C16	1.422526
O3	C13	1.202043
O4	C21	1.356174
O4	C24	1.370480
N5	C18	1.148179
C6	C9	1.496954
C6	H30	1.085589
C6	C8	1.524190
C6	C7	1.487857
C7	C8	1.520239
C7	C12	1.511607
C7	C11	1.509347
C8	C13	1.470879
C8	H31	1.083531
C9	C10	1.465037
C9	H32	1.089162
C10	C14	1.505964
C10	C15	1.506101
C11	H34	1.085791
C11	H33	1.091243
C11	H35	1.091668
C12	H38	1.091351
C12	H36	1.091164
C12	H37	1.090663
C14	H41	1.091503
C14	H39	1.090152
C14	H40	1.089630
C15	H44	1.088870
C15	H42	1.090348
C15	H43	1.091616
C16	C17	1.509682
C16	C18	1.464600
C16	H45	1.094618
C17	C19	1.390737
C17	C20	1.385042
C19	H46	1.083271
C19	C21	1.387337
C20	H47	1.081372
C20	C22	1.388296
C21	C23	1.392345
C22	C23	1.382158
C22	H48	1.081741
C23	H49	1.081992
C24	C25	1.385400
C24	C26	1.388677
C25	H50	1.081933
C25	C27	1.387542
C26	H51	1.082738
C26	C28	1.385698
C27	H52	1.081996
C27	C29	1.386101
C28	C29	1.388133
C28	H53	1.081631
C29	H54	1.081454

Total SCF energy

	Value	Units
Total Energy	-1285.30261239	Eh
Nuclear Repulsion	2770.89938032	Eh
Electronic Energy	-4056.20199271	Eh
One Electron Energy	-7255.54908091	Eh
Two Electron Energy	3199.34708819	Eh
Potential Energy	-2565.05595716	Eh
Kinetic Energy	1279.75334477	Eh
Virial Ratio	2.00433620
Dispersion correction	-0.031255322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69220	18.51575	-0.17645
y	10.11312	-9.84203	0.27109
z	-6.88162	6.74406	-0.13756
μ [Debye]			0.89343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30261239	Eh
Final Single Point Energy	-1285.33386771
Nuclear Repulsion	2770.89938032	Eh
Dispersion correction	-0.031255322	Eh

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