pyraclonil_CONF15_water

Title:	pyraclonil_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362872
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_CONF15_water
Cl	0.502336	-1.105420	2.456400
N	2.627301	0.684149	-0.177954
N	1.460450	1.204001	-0.528416
N	-0.762731	1.020257	0.247552
N	-1.674670	-1.103578	-0.367428
N	-1.128297	2.281077	0.569364
N	-5.425413	0.535066	-0.229316
C	4.910484	-0.808545	0.432931
C	3.728454	-0.896870	1.393723
C	5.058026	0.610146	-0.100732
C	3.840082	1.014242	-0.910901
C	2.542194	-0.194039	0.838519
C	1.207991	-0.218763	1.184007
C	0.588195	0.664617	0.297277
C	-1.818053	0.216913	-0.030333
C	-2.939487	1.023784	0.142771
C	-2.428963	2.288101	0.516571
C	-0.932712	-1.393921	-1.592217
C	-2.847872	-1.943788	-0.193073
C	-4.296982	0.723353	-0.064856
C	-1.676334	-1.031645	-2.798725
C	-2.315998	-0.712845	-3.764865
H	5.819267	-1.118547	0.948062
H	4.764437	-1.500052	-0.400709
H	3.990601	-0.440878	2.352362
H	3.469066	-1.935002	1.605898
H	5.200388	1.306579	0.729508
H	5.934551	0.694395	-0.742733
H	3.831097	2.083752	-1.112247
H	3.822221	0.490899	-1.867961
H	-2.993405	3.181242	0.733984
H	0.033514	-0.890620	-1.592388
H	-0.713774	-2.462495	-1.601062
H	-2.532733	-2.985205	-0.240097
H	-3.615507	-1.789960	-0.955964
H	-3.283357	-1.777234	0.790226
H	-2.877429	-0.434445	-4.628654

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	1.703847
N2	C11	1.454995
N2	N3	1.324617
N2	C12	1.345985
N3	C14	1.316637
N4	N6	1.351617
N4	C15	1.355096
N4	C14	1.397839
N5	C19	1.453532
N5	C18	1.461133
N5	C15	1.370361
N6	C17	1.301756
N7	C20	1.155792
C8	H23	1.089655
C8	H24	1.092917
C8	C9	1.525817
C8	C10	1.522908
C9	H25	1.093453
C9	H26	1.090880
C9	C12	1.486417
C10	H27	1.092970
C10	C11	1.517582
C10	H28	1.089752
C11	H30	1.090949
C11	H29	1.088335
C12	C13	1.378431
C13	C14	1.396709
C15	C16	1.392343
C16	C20	1.405760
C16	C17	1.413810
C17	H31	1.078686
C18	H32	1.089452
C18	H33	1.090808
C18	C21	1.462833
C19	H35	1.093128
C19	H34	1.089070
C19	H36	1.088239
C21	C22	1.201761
C22	H37	1.067166

Solvation input


CPCM Dielectric	-0.03992229Eh
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	-1369.31152865	Eh
Nuclear Repulsion	1921.69648175	Eh
Electronic Energy	-3291.00801040	Eh
One Electron Energy	-5686.49034370	Eh
Two Electron Energy	2395.48233330	Eh
Potential Energy	-2734.05290351	Eh
Kinetic Energy	1364.74137485	Eh
Virial Ratio	2.00334873
Dispersion correction	-0.019892274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79383	-14.34380	4.45003
y	-6.00457	4.22243	-1.78214
z	-9.65758	9.37571	-0.28187
μ [Debye]			12.20546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31152865	Eh
Final Single Point Energy	-1369.33142093
CPCM Dielectric	-0.03992229	Eh
Nuclear Repulsion	1921.69648175	Eh
Dispersion correction	-0.019892274	Eh

Report data

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