fenpropimorph_CONF14_water

Title:	fenpropimorph_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437456
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF14_water
O	0.145700	2.973571	0.349133
N	1.946812	0.800191	0.526599
C	3.200185	0.087420	0.410174
C	3.125944	-1.259561	-0.310040
C	2.037727	1.924808	1.434637
C	1.424415	1.251776	-0.745770
C	0.678882	2.588257	1.605927
C	0.056621	1.881740	-0.551936
C	2.143040	-2.247179	0.339005
C	4.525350	-1.867744	-0.333140
C	0.759232	3.820216	2.479810
C	-0.538567	2.376688	-1.850115
C	0.680395	-1.983656	0.099465
C	-3.520464	-1.002092	-0.565869
C	-2.064244	-1.403539	-0.362060
C	-0.212883	-1.814987	1.155002
C	0.160034	-1.914872	-1.188150
C	-1.549665	-1.529023	0.930819
C	-1.180682	-1.623873	-1.415454
C	-3.907357	-0.952663	-2.042564
C	-3.735753	0.394852	0.031314
C	-4.438650	-2.005599	0.140509
H	3.571067	-0.095243	1.424702
H	3.968463	0.706001	-0.088070
H	2.825916	-1.100567	-1.351026
H	2.770195	2.678643	1.090625
H	2.378208	1.572951	2.412000
H	1.319966	0.409514	-1.428997
H	2.100261	1.979722	-1.232820
H	0.001105	1.857598	2.073771
H	-0.607943	1.115016	-0.125667
H	2.377753	-3.246685	-0.041760
H	2.335596	-2.283836	1.415640
H	4.876536	-2.090911	0.677243
H	5.248050	-1.189972	-0.790641
H	4.542472	-2.798935	-0.900826
H	-0.220493	4.283691	2.600810
H	1.121358	3.553212	3.472626
H	1.440976	4.562905	2.061753
H	-1.514888	2.835449	-1.687764
H	0.107348	3.108746	-2.338149
H	-0.679380	1.540822	-2.536458
H	0.150427	-1.879549	2.174432
H	0.812312	-2.068923	-2.040931
H	-2.196584	-1.381324	1.787714
H	-1.521701	-1.561188	-2.440352
H	-3.792226	-1.921910	-2.531495
H	-3.316261	-0.222317	-2.598411
H	-4.954815	-0.661565	-2.138370
H	-3.507475	0.424116	1.097781
H	-4.774983	0.708021	-0.091660
H	-3.105253	1.136868	-0.464177
H	-4.308801	-3.011619	-0.262913
H	-5.485430	-1.725386	0.005283
H	-4.249633	-2.050465	1.213871

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	C7	1.418549
O1	C8	1.418434
N2	C6	1.447671
N2	C3	1.446562
N2	C5	1.448296
C3	H23	1.095530
C3	H24	1.105052
C3	C4	1.529241
C4	C9	1.537124
C4	C10	1.526027
C4	H25	1.094965
C5	H26	1.105948
C5	H27	1.093146
C5	C7	1.521829
C6	H29	1.106296
C6	H28	1.089548
C6	C8	1.518317
C7	C11	1.512564
C7	H30	1.100964
C8	C12	1.511453
C8	H31	1.100553
C9	H33	1.094333
C9	C13	1.505375
C9	H32	1.095027
C10	H35	1.091319
C10	H36	1.090723
C10	H34	1.092707
C11	H39	1.091391
C11	H38	1.090005
C11	H37	1.090555
C12	H41	1.091463
C12	H42	1.090673
C12	H40	1.090881
C13	C17	1.390489
C13	C16	1.393037
C14	C15	1.524229
C14	C20	1.527337
C14	C22	1.532665
C14	C21	1.534415
C15	C19	1.392432
C15	C18	1.397166
C16	C18	1.385287
C16	H43	1.084159
C17	H44	1.084635
C17	C19	1.390635
C18	H45	1.083784
C19	H46	1.081961
C20	H49	1.091368
C20	H47	1.091672
C20	H48	1.091680
C21	H52	1.092533
C21	H50	1.091017
C21	H51	1.092335
C22	H53	1.091644
C22	H54	1.092041
C22	H55	1.090801

Solvation input


CPCM Dielectric	-0.02036259Eh
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	-912.07807102	Eh
Nuclear Repulsion	1998.98076730	Eh
Electronic Energy	-2911.05883833	Eh
One Electron Energy	-5208.73344989	Eh
Two Electron Energy	2297.67461157	Eh
Potential Energy	-1819.66757984	Eh
Kinetic Energy	907.58950882	Eh
Virial Ratio	2.00494559
Dispersion correction	-0.031684001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.03051	2.60171	0.57120
y	3.17900	-3.65449	-0.47549
z	-1.73131	1.73671	0.00540
μ [Debye]			1.88914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07807102	Eh
Final Single Point Energy	-912.10975502
CPCM Dielectric	-0.02036259	Eh
Nuclear Repulsion	1998.9807673	Eh
Dispersion correction	-0.031684001	Eh

Report data

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