Fenpropathrin_CONF428_gas

Title:	Fenpropathrin_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412970
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_CONF428_gas
O	0.843862	1.955042	0.527523
O	0.895274	2.950348	-1.476429
O	-1.608159	-2.757430	1.316379
N	-1.406787	2.453569	2.899766
C	3.939989	2.216383	-1.456720
C	3.902263	3.521587	-0.726332
C	2.938215	2.409736	-0.323668
C	3.480433	2.126791	-2.894554
C	5.052304	1.225613	-1.184288
C	4.974803	3.855413	0.288292
C	3.397773	4.771638	-1.411336
C	1.484018	2.489416	-0.534644
C	-0.577656	1.909024	0.482534
C	-1.044900	0.558723	-0.003364
C	-1.035193	2.208364	1.840938
C	-1.174647	-0.505119	0.876952
C	-1.290426	0.377202	-1.359305
C	-1.545951	-1.754668	0.401672
C	-1.656523	-0.876280	-1.822513
C	-1.785220	-1.948290	-0.953896
C	-2.491081	-3.787119	1.148574
C	-2.011354	-5.078485	1.305192
C	-3.836937	-3.557420	0.892040
C	-2.888949	-6.148252	1.211050
C	-4.701067	-4.636095	0.791234
C	-4.233591	-5.933373	0.949511
H	3.196529	1.904100	0.600074
H	2.681067	2.810694	-3.156404
H	4.325391	2.330796	-3.555332
H	3.129605	1.117471	-3.116411
H	5.943488	1.482089	-1.760536
H	5.341065	1.170070	-0.136723
H	4.743660	0.223261	-1.485423
H	4.608736	4.607829	0.988497
H	5.298251	3.000007	0.877762
H	5.856003	4.267864	-0.206985
H	4.220975	5.248517	-1.946989
H	2.592289	4.605390	-2.118237
H	3.035512	5.485597	-0.669611
H	-0.963911	2.691067	-0.177687
H	-0.998020	-0.379593	1.938426
H	-1.184533	1.205001	-2.047434
H	-1.841726	-1.025223	-2.877848
H	-2.067395	-2.922534	-1.331100
H	-0.960382	-5.237018	1.508234
H	-4.208169	-2.546382	0.781545
H	-2.514937	-7.155566	1.338502
H	-5.750345	-4.457892	0.596437
H	-4.914718	-6.770060	0.874573

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	C12	1.350390
O1	C13	1.422974
O2	C12	1.202513
O3	C21	1.366737
O3	C18	1.358709
N4	C15	1.148618
C5	C9	1.514295
C5	C8	1.512146
C5	C7	1.524711
C5	C6	1.496144
C6	C10	1.513685
C6	C11	1.512074
C6	C7	1.525693
C7	C12	1.471580
C7	H27	1.084294
C8	H29	1.091879
C8	H30	1.091342
C8	H28	1.084101
C9	H32	1.088053
C9	H31	1.091811
C9	H33	1.091170
C10	H36	1.091755
C10	H35	1.088032
C10	H34	1.091065
C11	H37	1.091787
C11	H38	1.084505
C11	H39	1.091387
C13	C14	1.509214
C13	C15	1.464311
C13	H40	1.093927
C14	C16	1.386921
C14	C17	1.389895
C16	H41	1.083366
C16	C18	1.387491
C17	H42	1.081659
C17	C19	1.385571
C18	C20	1.390073
C19	C20	1.385736
C19	H43	1.081765
C20	H44	1.082154
C21	C22	1.386468
C21	C23	1.389208
C22	H45	1.082082
C22	C24	1.386880
C23	H46	1.082691
C23	C25	1.385793
C24	C26	1.386592
C24	H47	1.082040
C25	C26	1.387990
C25	H48	1.081983
C26	H49	1.081478

Total SCF energy

	Value	Units
Total Energy	-1132.67591359	Eh
Nuclear Repulsion	2172.94446203	Eh
Electronic Energy	-3305.62037562	Eh
One Electron Energy	-5854.47398395	Eh
Two Electron Energy	2548.85360833	Eh
Potential Energy	-2260.40084169	Eh
Kinetic Energy	1127.72492810	Eh
Virial Ratio	2.00439024
Dispersion correction	-0.023076709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.80026	-27.07160	0.72866
y	10.87208	-11.75050	-0.87842
z	-14.22004	12.90899	-1.31105
μ [Debye]			4.41821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67591359	Eh
Final Single Point Energy	-1132.6989903
Nuclear Repulsion	2172.94446203	Eh
Dispersion correction	-0.023076709	Eh

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