Fenpropathrin_CONF29_water

Title:	Fenpropathrin_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412803
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_CONF29_water
O	0.164763	1.970827	0.731281
O	0.655316	1.901969	-1.444517
O	-2.785068	-2.207266	0.139005
N	-2.188300	3.192875	2.668652
C	3.168347	0.228709	-0.482580
C	3.634698	1.647293	-0.445297
C	2.301676	1.281871	0.208869
C	2.725964	-0.407893	-1.779227
C	3.791277	-0.797554	0.438365
C	4.726320	2.066941	0.514650
C	3.680446	2.481530	-1.704615
C	1.005254	1.733280	-0.301828
C	-1.138809	2.420566	0.402494
C	-2.008329	1.350628	-0.218159
C	-1.715189	2.852145	1.677394
C	-1.956062	0.051130	0.266793
C	-2.873591	1.690576	-1.247814
C	-2.766393	-0.915324	-0.311897
C	-3.698244	0.718259	-1.794226
C	-3.642328	-0.588937	-1.338077
C	-1.610505	-2.845596	0.453962
C	-0.441799	-2.657413	-0.273968
C	-1.654158	-3.750386	1.505456
C	0.689348	-3.385364	0.067782
C	-0.516809	-4.476433	1.828982
C	0.660268	-4.294776	1.116401
H	2.334709	1.241286	1.291638
H	2.004986	-1.203643	-1.582858
H	2.272294	0.272040	-2.492930
H	3.588341	-0.865510	-2.267824
H	4.030294	-0.406935	1.425151
H	3.109436	-1.638355	0.578924
H	4.711947	-1.190790	0.002532
H	4.677403	3.143496	0.687430
H	4.662633	1.581205	1.486068
H	5.709683	1.847530	0.093872
H	3.513414	3.534245	-1.470095
H	4.675737	2.402708	-2.146452
H	2.966197	2.197035	-2.470195
H	-1.103243	3.297211	-0.252777
H	-1.291061	-0.207733	1.082032
H	-2.902111	2.706268	-1.621012
H	-4.377131	0.974641	-2.596157
H	-4.273113	-1.353383	-1.773209
H	-0.404328	-1.960743	-1.102210
H	-2.572978	-3.888353	2.061099
H	1.598952	-3.243180	-0.500974
H	-0.554112	-5.182653	2.647973
H	1.546777	-4.858954	1.372851

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	1.417627
O1	C12	1.352837
O2	C12	1.206918
O3	C21	1.373412
O3	C18	1.368494
N4	C15	1.150010
C5	C8	1.510714
C5	C9	1.513075
C5	C6	1.493738
C5	C7	1.529173
C6	C11	1.511266
C6	C7	1.529187
C6	C10	1.513024
C7	H27	1.084033
C7	C12	1.464681
C8	H30	1.091712
C8	H28	1.091599
C8	H29	1.085125
C9	H33	1.091887
C9	H32	1.091609
C9	H31	1.087869
C10	H34	1.091429
C10	H36	1.091878
C10	H35	1.087956
C11	H38	1.091804
C11	H37	1.091379
C11	H39	1.084989
C13	H40	1.095058
C13	C15	1.464187
C13	C14	1.511966
C14	C16	1.388022
C14	C17	1.387239
C16	C18	1.387643
C16	H41	1.083444
C17	H42	1.082460
C17	C19	1.387090
C18	C20	1.388105
C19	H43	1.081533
C19	C20	1.385626
C20	H44	1.082408
C21	C23	1.387873
C21	C22	1.389665
C22	H45	1.082930
C22	C24	1.387876
C23	H46	1.082591
C23	C25	1.387579
C24	C26	1.388336
C24	H47	1.082164
C25	C26	1.387905
C25	H48	1.082074
C26	H49	1.081648

Solvation input


CPCM Dielectric	-0.03457512Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68415194	Eh
Nuclear Repulsion	2310.28384812	Eh
Electronic Energy	-3442.96800005	Eh
One Electron Energy	-6129.31465865	Eh
Two Electron Energy	2686.34665859	Eh
Potential Energy	-2260.34565883	Eh
Kinetic Energy	1127.66150690	Eh
Virial Ratio	2.00445404
Dispersion correction	-0.026534026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.75722	-29.92930	1.82792
y	-2.66890	1.92805	-0.74085
z	-7.29536	6.28446	-1.01091
μ [Debye]			5.63344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68415194	Eh
Final Single Point Energy	-1132.71068596
CPCM Dielectric	-0.03457512	Eh
Nuclear Repulsion	2310.28384812	Eh
Dispersion correction	-0.026534026	Eh

Report data

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