Fenpropathrin_CONF655_water

Title:	Fenpropathrin_CONF655_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412722
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_CONF655_water
O	0.596979	1.417136	0.036566
O	1.906299	1.712443	-1.740923
O	-3.608553	-2.569500	0.534007
N	-1.320749	2.787890	-2.412104
C	4.219270	2.052774	0.379851
C	3.657869	3.430240	0.248279
C	2.706595	2.251781	0.471511
C	4.844948	1.354288	-0.804627
C	4.888286	1.628295	1.669398
C	3.757394	4.405215	1.400672
C	3.692499	4.158314	-1.075604
C	1.761886	1.783690	-0.543794
C	-0.422382	0.918235	-0.813207
C	-1.550209	0.425483	0.058303
C	-0.904556	1.978663	-1.707647
C	-2.021064	-0.866854	-0.118158
C	-2.110080	1.262810	1.017182
C	-3.056414	-1.327971	0.687199
C	-3.142549	0.788398	1.808733
C	-3.615539	-0.507084	1.654875
C	-2.828567	-3.646104	0.186419
C	-3.380702	-4.561358	-0.698266
C	-1.571792	-3.859355	0.739197
C	-2.667356	-5.704920	-1.029200
C	-0.865005	-5.000797	0.388220
C	-1.405748	-5.926907	-0.494313
H	2.309281	2.185853	1.478098
H	4.764791	0.271602	-0.690102
H	4.418443	1.614130	-1.768370
H	5.908825	1.598171	-0.841657
H	4.893189	0.539694	1.747788
H	5.927244	1.963868	1.688229
H	4.397666	2.013232	2.560973
H	2.987436	5.173393	1.308878
H	3.633617	3.939275	2.376001
H	4.726242	4.908739	1.390840
H	4.611122	4.745569	-1.136143
H	3.660218	3.518860	-1.951996
H	2.856919	4.857278	-1.144887
H	-0.051061	0.103119	-1.441510
H	-1.583037	-1.500294	-0.879805
H	-1.749021	2.275206	1.146857
H	-3.582779	1.429102	2.560741
H	-4.420027	-0.876827	2.277483
H	-4.362775	-4.383019	-1.118007
H	-1.143516	-3.153562	1.439776
H	-3.100820	-6.419773	-1.716404
H	0.114342	-5.167411	0.817462
H	-0.849550	-6.815827	-0.759925

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	1.352105
O1	C13	1.417785
O2	C12	1.207911
O3	C18	1.367377
O3	C21	1.374144
N4	C15	1.150793
C5	C7	1.528460
C5	C6	1.493283
C5	C9	1.513505
C5	C8	1.510743
C6	C7	1.530856
C6	C11	1.511277
C6	C10	1.512776
C7	H27	1.084169
C7	C12	1.463704
C8	H28	1.091673
C8	H30	1.092101
C8	H29	1.085461
C9	H32	1.091970
C9	H31	1.091431
C9	H33	1.088021
C10	H35	1.087974
C10	H36	1.091925
C10	H34	1.091494
C11	H38	1.085360
C11	H37	1.091971
C11	H39	1.091579
C13	H40	1.094101
C13	C15	1.468680
C13	C14	1.508088
C14	C17	1.390691
C14	C16	1.386715
C16	C18	1.390388
C16	H41	1.083153
C17	H42	1.082647
C17	C19	1.384779
C18	C20	1.386677
C19	H43	1.081582
C19	C20	1.387683
C20	H44	1.082382
C21	C23	1.389433
C21	C22	1.387520
C22	C24	1.387845
C22	H45	1.082799
C23	H46	1.082763
C23	C25	1.387668
C24	C26	1.388178
C24	H47	1.082199
C25	C26	1.388865
C25	H48	1.082187
C26	H49	1.081705

Solvation input


CPCM Dielectric	-0.03596737Eh
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	-1132.68525053	Eh
Nuclear Repulsion	2180.85554046	Eh
Electronic Energy	-3313.54079099	Eh
One Electron Energy	-5870.52038876	Eh
Two Electron Energy	2556.97959777	Eh
Potential Energy	-2260.33063577	Eh
Kinetic Energy	1127.64538524	Eh
Virial Ratio	2.00446937
Dispersion correction	-0.022787564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.32368	-30.97731	1.34637
y	11.96964	-13.19544	-1.22580
z	7.10538	-4.84992	2.25546
μ [Debye]			7.36789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68525053	Eh
Final Single Point Energy	-1132.70803809
CPCM Dielectric	-0.03596737	Eh
Nuclear Repulsion	2180.85554046	Eh
Dispersion correction	-0.022787564	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License