Fenpropathrin_CONF20_water

Title:	Fenpropathrin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419651
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_CONF20_water
O	0.102315	1.934472	0.679635
O	0.706557	1.680532	-1.455533
O	-2.764220	-2.240439	0.351448
N	-2.199723	3.627164	2.321862
C	3.166196	0.084689	-0.352050
C	3.604588	1.491363	-0.100667
C	2.202515	1.048975	0.330635
C	2.925571	-0.410202	-1.760159
C	3.676041	-1.035691	0.529735
C	4.563031	1.801685	1.027744
C	3.781676	2.462571	-1.243756
C	0.978055	1.564002	-0.286090
C	-1.158239	2.412633	0.254075
C	-2.102087	1.314760	-0.189836
C	-1.724148	3.091223	1.422326
C	-1.950282	0.021842	0.288351
C	-3.155757	1.639431	-1.034031
C	-2.856808	-0.952992	-0.107575
C	-4.068297	0.660068	-1.393943
C	-3.920953	-0.642371	-0.940658
C	-1.524316	-2.834355	0.409290
C	-0.635398	-2.762326	-0.656342
C	-1.210792	-3.555975	1.550934
C	0.581221	-3.422460	-0.566015
C	0.008492	-4.216327	1.624530
C	0.910374	-4.148486	0.571965
H	2.101004	0.901186	1.399944
H	3.830206	-0.905402	-2.118133
H	2.125416	-1.152206	-1.773908
H	2.673560	0.359206	-2.482392
H	3.728808	-0.768698	1.583412
H	3.016687	-1.902364	0.450092
H	4.672161	-1.350824	0.212777
H	4.399213	1.193321	1.914741
H	5.594469	1.649038	0.703326
H	4.465098	2.846443	1.327702
H	3.640367	3.486049	-0.892067
H	4.801337	2.388753	-1.626679
H	3.109035	2.310794	-2.082525
H	-1.058533	3.162407	-0.538247
H	-1.141707	-0.231770	0.962517
H	-3.263816	2.651192	-1.404339
H	-4.893010	0.906866	-2.048569
H	-4.622799	-1.412496	-1.233102
H	-0.886504	-2.205877	-1.550769
H	-1.914377	-3.602017	2.372387
H	1.273409	-3.370877	-1.396174
H	0.254255	-4.779213	2.515325
H	1.861487	-4.659936	0.634238

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	1.413766
O1	C12	1.355283
O2	C12	1.206187
O3	C21	1.376025
O3	C18	1.369961
N4	C15	1.150030
C5	C8	1.511816
C5	C9	1.514179
C5	C6	1.494695
C5	C7	1.524660
C6	C7	1.532168
C6	C10	1.512688
C6	C11	1.510383
C7	H27	1.084236
C7	C12	1.464549
C8	H28	1.091665
C8	H29	1.091333
C8	H30	1.084951
C9	H33	1.091800
C9	H32	1.091885
C9	H31	1.088258
C10	H36	1.091368
C10	H35	1.091976
C10	H34	1.087983
C11	H37	1.091403
C11	H38	1.091690
C11	H39	1.085825
C13	C14	1.514342
C13	C15	1.464769
C13	H40	1.095389
C14	C16	1.386847
C14	C17	1.388631
C16	H41	1.082872
C16	C18	1.388830
C17	H42	1.082804
C17	C19	1.386152
C18	C20	1.386693
C19	H43	1.081479
C19	C20	1.386912
C20	H44	1.082222
C21	C23	1.386501
C21	C22	1.389581
C22	H45	1.082908
C22	C24	1.387118
C23	C25	1.388573
C23	H46	1.082560
C24	H47	1.082104
C24	C26	1.389408
C25	H48	1.082015
C25	C26	1.387763
C26	H49	1.081700

Solvation input


CPCM Dielectric	-0.03405158Eh
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	-1132.68386833	Eh
Nuclear Repulsion	2317.06752301	Eh
Electronic Energy	-3449.75139134	Eh
One Electron Energy	-6142.95233610	Eh
Two Electron Energy	2693.20094475	Eh
Potential Energy	-2260.33476914	Eh
Kinetic Energy	1127.65090081	Eh
Virial Ratio	2.00446323
Dispersion correction	-0.026783756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.81968	-30.03612	1.78356
y	-3.64571	2.65211	-0.99360
z	-5.56470	4.70593	-0.85877
μ [Debye]			5.62985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68386833	Eh
Final Single Point Energy	-1132.71065208
CPCM Dielectric	-0.03405158	Eh
Nuclear Repulsion	2317.06752301	Eh
Dispersion correction	-0.026783756	Eh

Report data

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