Fenpropathrin_CONF530_gas

Title:	Fenpropathrin_CONF530_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412935
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_CONF530_gas
O	0.572241	1.896989	0.192189
O	1.118556	3.055052	-1.647180
O	-2.036354	-2.273210	1.504017
N	-1.719215	3.395641	2.094328
C	3.971712	1.815591	-1.289421
C	3.999160	2.971484	-0.339184
C	2.820111	2.000638	-0.309077
C	3.784916	2.041044	-2.772950
C	4.853318	0.610331	-1.037399
C	4.906300	2.940504	0.872255
C	3.815717	4.384899	-0.843110
C	1.457772	2.394290	-0.703874
C	-0.807487	2.148933	-0.016045
C	-1.545485	0.852122	-0.234995
C	-1.307568	2.846752	1.172896
C	-1.455613	-0.159070	0.711404
C	-2.298556	0.670020	-1.384830
C	-2.134186	-1.351300	0.511786
C	-2.978197	-0.524246	-1.572129
C	-2.906699	-1.537175	-0.631300
C	-2.219628	-3.601816	1.241644
C	-1.522622	-4.249254	0.229088
C	-3.084011	-4.305606	2.065605
C	-1.705726	-5.610237	0.043240
C	-3.248694	-5.669518	1.876481
C	-2.566995	-6.325921	0.863037
H	2.826754	1.317754	0.533217
H	3.371012	1.145730	-3.239780
H	3.128928	2.866238	-3.025769
H	4.756630	2.229009	-3.233723
H	4.452498	-0.262602	-1.554949
H	5.860457	0.786069	-1.420481
H	4.942458	0.346252	0.014386
H	4.968819	1.962238	1.344196
H	5.919480	3.242648	0.599913
H	4.546712	3.639516	1.628841
H	4.786539	4.800086	-1.120477
H	3.158651	4.475379	-1.701558
H	3.405968	5.016131	-0.052714
H	-0.951660	2.808468	-0.876860
H	-0.870823	-0.028647	1.613667
H	-2.358227	1.453849	-2.128833
H	-3.577571	-0.668663	-2.460844
H	-3.453121	-2.458114	-0.785250
H	-0.839458	-3.698018	-0.404622
H	-3.614033	-3.784537	2.851978
H	-1.163048	-6.115317	-0.744850
H	-3.920099	-6.218430	2.523350
H	-2.701645	-7.388712	0.715043

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	1.417916
O1	C12	1.354401
O2	C12	1.200625
O3	C21	1.366610
O3	C18	1.357944
N4	C15	1.148812
C5	C7	1.523647
C5	C8	1.512144
C5	C9	1.514396
C5	C6	1.496594
C6	C10	1.513753
C6	C11	1.511732
C6	C7	1.527614
C7	H27	1.084359
C7	C12	1.472003
C8	H30	1.091728
C8	H28	1.091253
C8	H29	1.084059
C9	H31	1.091113
C9	H32	1.091771
C9	H33	1.088088
C10	H36	1.091029
C10	H35	1.091785
C10	H34	1.087953
C11	H38	1.084830
C11	H37	1.091700
C11	H39	1.091363
C13	C14	1.508078
C13	C15	1.466497
C13	H40	1.093972
C14	C16	1.387897
C14	C17	1.386506
C16	H41	1.083083
C16	C18	1.386262
C17	H42	1.082353
C17	C19	1.386818
C18	C20	1.392110
C19	C20	1.384304
C19	H43	1.081628
C20	H44	1.081853
C21	C23	1.386142
C21	C22	1.389339
C22	H45	1.082665
C22	C24	1.385764
C23	C25	1.386775
C23	H46	1.082044
C24	H47	1.081985
C24	C26	1.387824
C25	H48	1.081910
C25	C26	1.386596
C26	H49	1.081461

Total SCF energy

	Value	Units
Total Energy	-1132.67488718	Eh
Nuclear Repulsion	2171.84185337	Eh
Electronic Energy	-3304.51674055	Eh
One Electron Energy	-5852.17276386	Eh
Two Electron Energy	2547.65602331	Eh
Potential Energy	-2260.40013172	Eh
Kinetic Energy	1127.72524453	Eh
Virial Ratio	2.00438905
Dispersion correction	-0.022621852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.56283	-29.75916	0.80367
y	4.94179	-6.47763	-1.53584
z	-10.27096	9.25501	-1.01595
μ [Debye]			5.10695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67488718	Eh
Final Single Point Energy	-1132.69750903
Nuclear Repulsion	2171.84185337	Eh
Dispersion correction	-0.022621852	Eh

Report data

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