pyraclonil_CONF34_water

Title:	pyraclonil_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362866
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyraclonil_CONF34_water
Cl	0.588225	0.191038	2.368097
N	2.723667	0.227921	-0.812870
N	1.570613	0.552376	-1.376930
N	-0.635287	0.926322	-0.583219
N	-1.518646	-1.281481	-0.676281
N	-0.995200	2.227025	-0.564200
N	-5.298057	0.329318	-0.861048
C	4.957285	-0.847567	0.483459
C	3.813960	-0.329945	1.351470
C	5.149182	0.048839	-0.732588
C	3.918513	0.031038	-1.619721
C	2.637879	0.031061	0.517257
C	1.316020	0.262399	0.828694
C	0.704961	0.576775	-0.386340
C	-1.691486	0.083191	-0.652713
C	-2.810253	0.909279	-0.675277
C	-2.297210	2.224968	-0.613597
C	-2.640792	-2.080091	-0.196560
C	-0.972069	-1.824998	-1.920086
C	-4.169934	0.564430	-0.772924
C	-3.073701	-1.689960	1.137521
C	-3.445792	-1.361410	2.231011
H	5.871106	-0.888128	1.075607
H	4.743910	-1.868517	0.156124
H	4.137968	0.556551	1.903944
H	3.517881	-1.068820	2.097498
H	5.360745	1.071910	-0.410744
H	6.000199	-0.281193	-1.328363
H	3.954495	0.820654	-2.368004
H	3.831892	-0.923709	-2.140994
H	-2.859802	3.145141	-0.612276
H	-3.493794	-2.060776	-0.885919
H	-2.303358	-3.118185	-0.167471
H	-1.722937	-1.851513	-2.715559
H	-0.619025	-2.838657	-1.739226
H	-0.127098	-1.236780	-2.265163
H	-3.776749	-1.076836	3.204868

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.704271
N2	N3	1.323997
N2	C11	1.455139
N2	C12	1.347350
N3	C14	1.315757
N4	N6	1.349714
N4	C15	1.353239
N4	C14	1.399003
N5	C18	1.458466
N5	C19	1.463287
N5	C15	1.375776
N6	C17	1.302948
N7	C20	1.155727
C8	C10	1.522872
C8	C9	1.525965
C8	H23	1.089657
C8	H24	1.093168
C9	C12	1.486406
C9	H26	1.090943
C9	H25	1.093656
C10	H27	1.093168
C10	H28	1.089999
C10	C11	1.517191
C11	H30	1.091224
C11	H29	1.088446
C12	C13	1.377614
C13	C14	1.395899
C15	C16	1.390888
C16	C17	1.413526
C16	C20	1.406125
C17	H31	1.078531
C18	H33	1.091946
C18	C21	1.455811
C18	H32	1.096905
C19	H36	1.085843
C19	H35	1.088510
C19	H34	1.094204
C21	C22	1.200882
C22	H37	1.067198

Solvation input


CPCM Dielectric	-0.04103293Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1369.30993302	Eh
Nuclear Repulsion	1924.79443931	Eh
Electronic Energy	-3294.10437233	Eh
One Electron Energy	-5693.35928666	Eh
Two Electron Energy	2399.25491432	Eh
Potential Energy	-2734.05353492	Eh
Kinetic Energy	1364.74360190	Eh
Virial Ratio	2.00334593
Dispersion correction	-0.019814559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22371	-15.86879	4.35492
y	-10.97677	9.13638	-1.84040
z	-8.90350	8.63913	-0.26437
μ [Debye]			12.03597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.30993302	Eh
Final Single Point Energy	-1369.32974758
CPCM Dielectric	-0.04103293	Eh
Nuclear Repulsion	1924.79443931	Eh
Dispersion correction	-0.019814559	Eh

Report data

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