Cyphenothrin_RS_CONF7_gas

Title:	Cyphenothrin_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458965
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF7_gas
O	-2.700079	3.493509	0.207636
O	-1.202527	-1.578665	-0.490540
O	-2.553005	-0.642745	1.023119
O	3.424057	0.622707	0.760909
N	0.706654	-4.273431	-0.572977
C	-3.145167	1.447810	-1.097395
C	-4.157831	0.407425	-1.422090
C	-2.699351	0.001784	-1.282511
C	-3.048770	2.121100	0.235636
C	-1.773903	2.585197	0.786616
C	-5.196833	-0.023803	-0.415897
C	-4.677933	0.382206	-2.841246
C	-2.189237	-0.739704	-0.118112
C	-1.613837	2.681136	2.280578
C	-0.483821	2.389338	0.033976
C	-0.547857	-2.280199	0.559286
C	0.413863	-1.395737	1.317237
C	0.150559	-3.392348	-0.089657
C	1.497867	-0.836434	0.647946
C	0.187803	-1.116165	2.654493
C	2.364387	0.002093	1.335341
C	1.061421	-0.275372	3.330489
C	2.145339	0.283554	2.681192
C	3.925955	0.174379	-0.432047
C	3.946223	1.055087	-1.500927
C	4.453571	-1.104113	-0.552110
C	4.510905	0.653179	-2.702872
C	5.001831	-1.498265	-1.762263
C	5.035139	-0.623058	-2.838935
H	-2.856027	2.096495	-1.918206
H	-2.183115	-0.224191	-2.207949
H	-3.834805	1.876012	0.947355
H	-6.052905	0.651026	-0.468129
H	-5.555654	-1.026635	-0.652659
H	-4.844074	-0.038862	0.610666
H	-3.924663	0.705890	-3.560528
H	-5.537731	1.046138	-2.943778
H	-4.996250	-0.622865	-3.122395
H	-1.167094	1.764744	2.667488
H	-2.571198	2.830726	2.778704
H	-0.959957	3.512902	2.549260
H	0.191609	3.227029	0.217726
H	-0.629525	2.309278	-1.041899
H	0.020713	1.485311	0.376010
H	-1.279352	-2.705054	1.254120
H	1.659368	-1.054922	-0.400830
H	-0.669137	-1.536121	3.163114
H	0.893993	-0.052091	4.375583
H	2.827858	0.940965	3.203440
H	3.532909	2.048306	-1.383751
H	4.437706	-1.784184	0.290113
H	4.534289	1.341713	-3.537018
H	5.410369	-2.495053	-1.859881
H	5.469918	-0.935467	-3.778573

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	1.416289
O1	C10	1.420581
O2	C16	1.422279
O2	C13	1.347648
O3	C13	1.201722
O4	C21	1.355741
O4	C24	1.369687
N5	C18	1.148541
C6	C9	1.496524
C6	H30	1.085415
C6	C7	1.487722
C6	C8	1.524471
C7	C8	1.520260
C7	C12	1.511670
C7	C11	1.509274
C8	H31	1.083513
C8	C13	1.471681
C9	C10	1.464326
C9	H32	1.088330
C10	C14	1.505572
C10	C15	1.506366
C11	H33	1.091321
C11	H35	1.085586
C11	H34	1.091092
C12	H38	1.091118
C12	H37	1.091133
C12	H36	1.090667
C14	H41	1.091597
C14	H39	1.090437
C14	H40	1.089517
C15	H42	1.091648
C15	H44	1.090324
C15	H43	1.088644
C16	C17	1.510519
C16	C18	1.464851
C16	H45	1.094706
C17	C20	1.384744
C17	C19	1.391343
C19	H46	1.083398
C19	C21	1.387983
C20	C22	1.388205
C20	H47	1.081390
C21	C23	1.392306
C22	H48	1.081715
C22	C23	1.381616
C23	H49	1.082019
C24	C25	1.385122
C24	C26	1.388285
C25	C27	1.387468
C25	H50	1.082147
C26	C28	1.385790
C26	H51	1.082630
C27	H52	1.081862
C27	C29	1.386404
C28	C29	1.387919
C28	H53	1.081674
C29	H54	1.081458

Total SCF energy

	Value	Units
Total Energy	-1285.30226795	Eh
Nuclear Repulsion	2782.53268171	Eh
Electronic Energy	-4067.83494966	Eh
One Electron Energy	-7278.78247406	Eh
Two Electron Energy	3210.94752440	Eh
Potential Energy	-2565.05425741	Eh
Kinetic Energy	1279.75198946	Eh
Virial Ratio	2.00433700
Dispersion correction	-0.031379990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31514	17.16291	-0.15223
y	12.85653	-12.52136	0.33517
z	-3.97898	3.92204	-0.05694
μ [Debye]			0.94681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30226795	Eh
Final Single Point Energy	-1285.33364794
Nuclear Repulsion	2782.53268171	Eh
Dispersion correction	-0.031379990	Eh

Report data

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