pyraclonil_CONF23_water

Title:	pyraclonil_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362869
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_CONF23_water
Cl	0.827774	2.527243	-0.855513
N	2.452371	-0.541801	0.761051
N	1.208638	-0.791694	1.141766
N	-0.875497	0.294788	0.884065
N	-1.728438	-0.170039	-1.312695
N	-1.287155	0.665165	2.122152
N	-5.530495	0.491886	0.127492
C	4.916196	-0.074162	-0.473321
C	3.880496	1.044557	-0.514523
C	4.871126	-0.788212	0.870837
C	3.530058	-1.465799	1.081918
C	2.574797	0.573144	0.015916
C	1.300745	1.091472	-0.068406
C	0.497933	0.198032	0.643676
C	-1.896643	0.172505	-0.000583
C	-3.042493	0.491372	0.731131
C	-2.577595	0.785067	2.034204
C	-0.878912	-1.323124	-1.613740
C	-2.914676	-0.093216	-2.150243
C	-4.397701	0.483327	0.359602
C	-1.310495	-2.543437	-0.938516
C	-1.676416	-3.525618	-0.350926
H	4.723116	-0.789908	-1.276553
H	5.907218	0.343190	-0.649793
H	3.745775	1.422399	-1.529077
H	4.220732	1.890667	0.089265
H	5.647690	-1.550543	0.931863
H	5.058999	-0.074385	1.677080
H	3.436597	-2.344166	0.441438
H	3.402962	-1.786918	2.114064
H	-3.173367	1.074112	2.885807
H	-0.901394	-1.466582	-2.693909
H	0.163734	-1.119924	-1.375009
H	-2.607694	-0.186154	-3.189655
H	-3.389411	0.879595	-2.042984
H	-3.644030	-0.879345	-1.938315
H	-2.006357	-4.401967	0.161157

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	1.704311
N2	C11	1.455382
N2	N3	1.324486
N2	C12	1.346594
N3	C14	1.316341
N4	C15	1.356574
N4	N6	1.356282
N4	C14	1.397662
N5	C15	1.366480
N5	C18	1.463533
N5	C19	1.454149
N6	C17	1.298979
N7	C20	1.156361
C8	C9	1.525092
C8	H24	1.089702
C8	H23	1.093048
C8	C10	1.522714
C9	H25	1.090979
C9	C12	1.486084
C9	H26	1.093720
C10	H27	1.089919
C10	C11	1.517281
C10	H28	1.093102
C11	H30	1.088392
C11	H29	1.091090
C12	C13	1.378036
C13	C14	1.396353
C15	C16	1.396443
C16	C20	1.405236
C16	C17	1.414350
C17	H31	1.078758
C18	H33	1.088758
C18	C21	1.459916
C18	H32	1.089886
C19	H34	1.087774
C19	H36	1.093101
C19	H35	1.087768
C21	C22	1.201599
C22	H37	1.067276

Solvation input


CPCM Dielectric	-0.04250698Eh
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	-1369.31176191	Eh
Nuclear Repulsion	1931.07791271	Eh
Electronic Energy	-3300.38967462	Eh
One Electron Energy	-5705.41219790	Eh
Two Electron Energy	2405.02252329	Eh
Potential Energy	-2734.05334412	Eh
Kinetic Energy	1364.74158221	Eh
Virial Ratio	2.00334875
Dispersion correction	-0.020133455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.00876	-13.44684	4.56193
y	-12.64024	11.71005	-0.93019
z	-5.27261	3.59073	-1.68188
μ [Debye]			12.58258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31176191	Eh
Final Single Point Energy	-1369.33189537
CPCM Dielectric	-0.04250698	Eh
Nuclear Repulsion	1931.07791271	Eh
Dispersion correction	-0.020133455	Eh

Report data

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