Fenpropathrin_CONF285_gas

Title:	Fenpropathrin_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459364
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF285_gas
O	0.471276	1.535480	0.654890
O	0.808501	2.846205	-1.124825
O	-3.039592	-2.426846	-0.197464
N	-1.655719	1.868688	3.169649
C	3.457032	1.208709	-1.475786
C	3.854287	2.301834	-0.533668
C	2.594571	1.489961	-0.249346
C	2.958873	1.533329	-2.866110
C	4.200685	-0.110302	-1.464776
C	4.996828	2.092455	0.437186
C	3.762768	3.751483	-0.953111
C	1.236114	2.050295	-0.332046
C	-0.898240	1.918914	0.669789
C	-1.726739	0.992631	-0.186426
C	-1.310985	1.882884	2.074124
C	-1.985324	-0.302844	0.246258
C	-2.184101	1.428211	-1.421113
C	-2.707892	-1.162657	-0.567905
C	-2.916471	0.562373	-2.220203
C	-3.176152	-0.730502	-1.803800
C	-2.221295	-3.140158	0.634343
C	-0.862013	-3.274549	0.380434
C	-2.805084	-3.782423	1.714948
C	-0.088876	-4.056040	1.224270
C	-2.021611	-4.570134	2.545052
C	-0.662508	-4.705963	2.307845
H	2.697430	0.766158	0.551591
H	2.314259	0.732078	-3.231366
H	2.394859	2.456415	-2.939107
H	3.809289	1.604290	-3.547051
H	3.583855	-0.892266	-1.910632
H	5.116746	-0.038830	-2.054521
H	4.475989	-0.447810	-0.467672
H	5.046349	1.083451	0.841092
H	5.953342	2.303942	-0.044693
H	4.897227	2.772808	1.284322
H	3.646647	4.389584	-0.075319
H	4.690653	4.045181	-1.447689
H	2.941424	3.976200	-1.624671
H	-1.014066	2.947742	0.316078
H	-1.640139	-0.633268	1.218969
H	-1.962795	2.430968	-1.760331
H	-3.280490	0.895499	-3.182670
H	-3.745195	-1.411173	-2.423212
H	-0.411840	-2.778499	-0.470036
H	-3.865411	-3.666410	1.896149
H	0.969677	-4.162129	1.027126
H	-2.478371	-5.072568	3.387265
H	-0.053818	-5.316252	2.961029

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	1.350576
O1	C13	1.422258
O2	C12	1.202008
O3	C21	1.367599
O3	C18	1.358464
N4	C15	1.148572
C5	C8	1.512131
C5	C9	1.514243
C5	C7	1.525482
C5	C6	1.496770
C6	C10	1.513868
C6	C11	1.511883
C6	C7	1.525405
C7	H27	1.084422
C7	C12	1.471808
C8	H30	1.091752
C8	H28	1.091303
C8	H29	1.084218
C9	H33	1.088081
C9	H31	1.091208
C9	H32	1.091822
C10	H36	1.091073
C10	H35	1.091720
C10	H34	1.087971
C11	H39	1.084480
C11	H38	1.091713
C11	H37	1.091410
C13	C15	1.464177
C13	H40	1.094081
C13	C14	1.509144
C14	C16	1.390085
C14	C17	1.386853
C16	H41	1.083743
C16	C18	1.387171
C17	H42	1.081465
C17	C19	1.387295
C18	C20	1.390490
C19	C20	1.382878
C19	H43	1.081585
C20	H44	1.082032
C21	C22	1.389309
C21	C23	1.386009
C22	C24	1.385831
C22	H45	1.082599
C23	H46	1.081936
C23	C25	1.386864
C24	C26	1.387656
C24	H47	1.081968
C25	H48	1.081847
C25	C26	1.386318
C26	H49	1.081483

Total SCF energy

	Value	Units
Total Energy	-1132.67578030	Eh
Nuclear Repulsion	2245.11941226	Eh
Electronic Energy	-3377.79519256	Eh
One Electron Energy	-5998.78940566	Eh
Two Electron Energy	2620.99421309	Eh
Potential Energy	-2260.40369284	Eh
Kinetic Energy	1127.72791254	Eh
Virial Ratio	2.00438747
Dispersion correction	-0.023774364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.88412	-30.73516	1.14897
y	5.16146	-5.72751	-0.56604
z	-10.95419	9.88034	-1.07385
μ [Debye]			4.24844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6757803	Eh
Final Single Point Energy	-1132.69955467
Nuclear Repulsion	2245.11941226	Eh
Dispersion correction	-0.023774364	Eh

Report data

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