pyraclonil_CONF22_water

Title:	pyraclonil_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362870
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_CONF22_water
Cl	0.591454	-0.407802	2.735941
N	2.519512	0.487715	-0.449784
N	1.328892	0.904677	-0.853213
N	-0.832508	0.990163	0.101422
N	-1.829763	-1.192366	-0.074871
N	-1.170852	2.298605	0.222951
N	-5.536910	0.602163	-0.000438
C	4.819114	-0.854180	0.390723
C	3.737007	-0.588455	1.432087
C	4.948880	0.336798	-0.549424
C	3.670279	0.550815	-1.338810
C	2.513677	-0.045115	0.787037
C	1.210001	0.063823	1.219972
C	0.522317	0.650431	0.155534
C	-1.909574	0.167025	0.030403
C	-3.013724	1.018431	0.117656
C	-2.469248	2.318225	0.237660
C	-0.883154	-1.756364	-1.037940
C	-3.091634	-1.913326	-0.015048
C	-4.390626	0.746186	0.049328
C	-1.091067	-1.267087	-2.397930
C	-1.265684	-0.839676	-3.507098
H	5.766562	-1.048421	0.892779
H	4.571550	-1.751359	-0.182679
H	4.098875	0.132635	2.170445
H	3.484409	-1.495823	1.982521
H	5.187765	1.236400	0.023947
H	5.762051	0.186114	-1.259426
H	3.664057	1.521447	-1.831408
H	3.557650	-0.216877	-2.105886
H	-3.015503	3.244233	0.325736
H	0.146938	-1.581280	-0.732722
H	-1.006198	-2.838660	-1.012401
H	-2.876353	-2.975471	0.077311
H	-3.713806	-1.767262	-0.901713
H	-3.650487	-1.624102	0.872296
H	-1.416809	-0.463841	-4.494338

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	1.703876
N2	C11	1.455546
N2	N3	1.324458
N2	C12	1.346725
N3	C14	1.316349
N4	C15	1.357450
N4	N6	1.356933
N4	C14	1.397819
N5	C19	1.454538
N5	C18	1.463443
N5	C15	1.365795
N6	C17	1.298628
N7	C20	1.156368
C8	H23	1.089701
C8	H24	1.093164
C8	C9	1.525124
C8	C10	1.522874
C9	H25	1.093660
C9	H26	1.090917
C9	C12	1.485882
C10	H27	1.093208
C10	C11	1.517812
C10	H28	1.089980
C11	H29	1.088493
C11	H30	1.091074
C12	C13	1.377995
C13	C14	1.396441
C15	C16	1.397016
C16	C17	1.414327
C16	C20	1.405221
C17	H31	1.078723
C18	H32	1.088532
C18	H33	1.089567
C18	C21	1.460203
C19	H35	1.092981
C19	H34	1.087671
C19	H36	1.087817
C21	C22	1.201426
C22	H37	1.067115

Solvation input


CPCM Dielectric	-0.04281489Eh
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	-1369.31160128	Eh
Nuclear Repulsion	1932.48847622	Eh
Electronic Energy	-3301.80007750	Eh
One Electron Energy	-5708.22911966	Eh
Two Electron Energy	2406.42904216	Eh
Potential Energy	-2734.05003385	Eh
Kinetic Energy	1364.73843257	Eh
Virial Ratio	2.00335095
Dispersion correction	-0.020188623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.30037	-13.81559	4.48478
y	-8.95204	6.76871	-2.18332
z	-10.39830	10.11022	-0.28808
μ [Debye]			12.69963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31160128	Eh
Final Single Point Energy	-1369.3317899
CPCM Dielectric	-0.04281489	Eh
Nuclear Repulsion	1932.48847622	Eh
Dispersion correction	-0.020188623	Eh

Report data

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