Fenpropathrin_CONF62_gas

Title:	Fenpropathrin_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412916
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF62_gas
O	0.317781	2.025349	-0.176000
O	0.383998	1.220435	-2.251509
O	-2.453075	-1.998621	0.947453
N	-1.576680	4.186183	1.463729
C	3.333974	1.518385	0.001787
C	2.760250	0.191244	0.394067
C	2.277504	0.869214	-0.886772
C	3.043508	2.759968	0.816672
C	4.723790	1.594431	-0.597001
C	3.571697	-1.072323	0.195517
C	1.874562	0.057955	1.612479
C	0.923453	1.368500	-1.189630
C	-1.001325	2.471485	-0.422881
C	-2.014476	1.347348	-0.424749
C	-1.303423	3.428012	0.645573
C	-1.776432	0.199159	0.309309
C	-3.185510	1.476507	-1.158514
C	-2.690261	-0.843002	0.263021
C	-4.114715	0.449572	-1.155213
C	-3.866198	-0.724040	-0.458914
C	-1.301736	-2.688022	0.700414
C	-0.596591	-2.587350	-0.494256
C	-0.867805	-3.550013	1.699936
C	0.541062	-3.359755	-0.677108
C	0.267947	-4.317011	1.498848
C	0.980929	-4.226385	0.311592
H	2.681059	0.420326	-1.787954
H	3.829345	2.886889	1.563933
H	3.056864	3.646274	0.180179
H	2.096069	2.753174	1.343802
H	5.481268	1.583609	0.189215
H	4.948321	0.780908	-1.283772
H	4.842243	2.525978	-1.153074
H	2.911299	-1.940646	0.182214
H	4.142074	-1.083593	-0.731270
H	4.275743	-1.206589	1.019424
H	1.258729	0.925706	1.825453
H	1.216789	-0.807748	1.505411
H	2.496039	-0.120816	2.492084
H	-1.057452	3.005259	-1.378182
H	-0.877381	0.091003	0.901412
H	-3.370501	2.372294	-1.737951
H	-5.027921	0.549160	-1.726095
H	-4.570256	-1.545077	-0.480009
H	-0.922233	-1.921392	-1.282550
H	-1.427286	-3.618257	2.623628
H	1.082058	-3.281019	-1.610966
H	0.598227	-4.988783	2.280147
H	1.866846	-4.827415	0.157752

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	C13	1.414224
O1	C12	1.351198
O2	C12	1.200217
O3	C21	1.364509
O3	C18	1.363877
N4	C15	1.148421
C5	C9	1.515229
C5	C7	1.525480
C5	C8	1.513254
C5	C6	1.498114
C6	C11	1.512196
C6	C10	1.514751
C6	C7	1.527493
C7	C12	1.474606
C7	H27	1.084659
C8	H29	1.091256
C8	H28	1.091809
C8	H30	1.084229
C9	H32	1.088066
C9	H33	1.091342
C9	H31	1.091799
C10	H34	1.091003
C10	H35	1.088297
C10	H36	1.092031
C11	H39	1.091741
C11	H38	1.092507
C11	H37	1.085173
C13	C15	1.465538
C13	C14	1.513328
C13	H40	1.095749
C14	C16	1.383418
C14	C17	1.387953
C16	C18	1.386840
C16	H41	1.081932
C17	C19	1.384929
C17	H42	1.082776
C18	C20	1.384980
C19	H43	1.081559
C19	C20	1.387068
C20	H44	1.081778
C21	C23	1.389377
C21	C22	1.390899
C22	H45	1.082105
C22	C24	1.387191
C23	C25	1.385155
C23	H46	1.082074
C24	C26	1.386383
C24	H47	1.082112
C25	H48	1.082031
C25	C26	1.387852
C26	H49	1.081551

Total SCF energy

	Value	Units
Total Energy	-1132.66987221	Eh
Nuclear Repulsion	2361.89998904	Eh
Electronic Energy	-3494.56986125	Eh
One Electron Energy	-6231.99696524	Eh
Two Electron Energy	2737.42710399	Eh
Potential Energy	-2260.39608481	Eh
Kinetic Energy	1127.72621260	Eh
Virial Ratio	2.00438374
Dispersion correction	-0.029339698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.75373	-26.85583	0.89790
y	-3.96142	2.96920	-0.99223
z	2.15982	-2.60458	-0.44476
μ [Debye]			3.58435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.66987221	Eh
Final Single Point Energy	-1132.69921191
Nuclear Repulsion	2361.89998904	Eh
Dispersion correction	-0.029339698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License