pyraclonil_CONF6_water

Title:	pyraclonil_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362865
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_CONF6_water
Cl	1.532501	2.718000	-0.523567
N	2.379185	-0.734619	0.900842
N	1.059265	-0.838410	0.993997
N	-0.773159	0.573584	0.493070
N	-1.589328	-1.314214	-0.725438
N	-1.217811	1.664421	1.174142
N	-5.422412	-0.058643	-0.022648
C	5.086550	-0.472988	0.249990
C	4.226922	0.786959	0.233249
C	4.671012	-1.380362	1.401039
C	3.241595	-1.859447	1.226639
C	2.790011	0.445600	0.401838
C	1.635879	1.152849	0.144499
C	0.595895	0.301636	0.528076
C	-1.782207	-0.187848	-0.006770
C	-2.953936	0.457283	0.408920
C	-2.512791	1.591745	1.130592
C	-2.685479	-2.243919	-0.907296
C	-0.491250	-1.457720	-1.670109
C	-4.297620	0.145931	0.154287
C	-3.504556	-1.960924	-2.086193
C	-4.168083	-1.733040	-3.061587
H	4.979312	-1.007965	-0.697286
H	6.136240	-0.195464	0.342140
H	4.363032	1.349306	-0.691796
H	4.526692	1.452855	1.047851
H	5.317130	-2.256220	1.459068
H	4.770081	-0.845399	2.349219
H	3.178157	-2.590940	0.418639
H	2.863003	-2.327093	2.133707
H	-3.131093	2.343737	1.595870
H	-2.260074	-3.245709	-1.002644
H	-3.305435	-2.276514	-0.010354
H	-0.887019	-1.791870	-2.629875
H	0.242609	-2.186630	-1.327854
H	0.008970	-0.510195	-1.852157
H	-4.774037	-1.538269	-3.918278

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	1.704904
N2	C11	1.454350
N2	N3	1.327268
N2	C12	1.345622
N3	C14	1.315864
N4	N6	1.360698
N4	C15	1.359337
N4	C14	1.396241
N5	C19	1.455600
N5	C18	1.448783
N5	C15	1.349958
N6	C17	1.297749
N7	C20	1.156855
C8	H24	1.089661
C8	C9	1.525355
C8	H23	1.093175
C8	C10	1.523454
C9	H25	1.091086
C9	C12	1.486493
C9	H26	1.094009
C10	C11	1.517620
C10	H28	1.093181
C10	H27	1.089937
C11	H30	1.088484
C11	H29	1.091774
C12	C13	1.377841
C13	C14	1.397591
C15	C16	1.400693
C16	C20	1.402592
C16	C17	1.415070
C17	H31	1.079015
C18	H32	1.092540
C18	H33	1.090831
C18	C21	1.463138
C19	H35	1.089494
C19	H36	1.086814
C19	H34	1.090615
C21	C22	1.201496
C22	H37	1.067256

Solvation input


CPCM Dielectric	-0.04174712Eh
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	-1369.31005984	Eh
Nuclear Repulsion	1899.44977412	Eh
Electronic Energy	-3268.75983396	Eh
One Electron Energy	-5642.23815144	Eh
Two Electron Energy	2373.47831748	Eh
Potential Energy	-2734.03616937	Eh
Kinetic Energy	1364.72610953	Eh
Virial Ratio	2.00335888
Dispersion correction	-0.019332147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70717	-13.95354	4.75363
y	-18.05496	16.10854	-1.94642
z	-1.72283	1.11263	-0.61020
μ [Debye]			13.14821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31005984	Eh
Final Single Point Energy	-1369.32939198
CPCM Dielectric	-0.04174712	Eh
Nuclear Repulsion	1899.44977412	Eh
Dispersion correction	-0.019332147	Eh

Report data

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