pyraclonil_CONF5_octanol

Title:	pyraclonil_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362877
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_CONF5_octanol
Cl	0.597926	1.084900	2.292691
N	2.216136	-0.011703	-1.002534
N	1.005576	0.224340	-1.477204
N	-1.046736	0.969509	-0.545686
N	-2.049578	-1.176318	-0.209399
N	-1.378031	2.282311	-0.635517
N	-5.719628	0.478619	-0.264034
C	4.784081	-0.092022	0.087061
C	3.610561	0.029185	1.054997
C	4.428665	-1.022049	-1.065715
C	3.280984	-0.458890	-1.884570
C	2.336983	0.236109	0.316182
C	1.087544	0.653739	0.718095
C	0.303984	0.624658	-0.438201
C	-2.126196	0.165134	-0.371758
C	-3.222043	1.029519	-0.352929
C	-2.671077	2.323428	-0.514831
C	-1.219229	-1.998727	-1.074747
C	-3.115325	-1.873651	0.481733
C	-4.588288	0.708219	-0.295871
C	-0.063879	-2.571163	-0.387357
C	0.888205	-3.042570	0.174828
H	5.047324	0.894528	-0.304815
H	5.658683	-0.464532	0.620810
H	3.762988	0.849150	1.758934
H	3.525595	-0.881844	1.655272
H	5.282670	-1.162112	-1.729335
H	4.160011	-2.008943	-0.677769
H	3.614322	0.390296	-2.485025
H	2.866424	-1.206588	-2.559626
H	-3.207577	3.259067	-0.556887
H	-1.835886	-2.808807	-1.475665
H	-0.880823	-1.429230	-1.940572
H	-3.953174	-2.125347	-0.173637
H	-3.480420	-1.282503	1.319577
H	-2.716150	-2.800386	0.893196
H	1.727776	-3.462957	0.681227

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	1.704400
N2	C12	1.347229
N2	N3	1.321546
N2	C11	1.453226
N3	C14	1.316060
N4	C15	1.357389
N4	C14	1.398184
N4	N6	1.356936
N5	C15	1.353412
N5	C19	1.449053
N5	C18	1.454188
N6	C17	1.299317
N7	C20	1.154842
C8	H23	1.093684
C8	C9	1.526021
C8	H24	1.090220
C8	C10	1.523208
C9	C12	1.486831
C9	H25	1.091377
C9	H26	1.094314
C10	H28	1.093909
C10	H27	1.090566
C10	C11	1.518171
C11	H30	1.089318
C11	H29	1.092143
C12	C13	1.377333
C13	C14	1.397080
C15	C16	1.395850
C16	C20	1.404676
C16	C17	1.415619
C17	H31	1.079362
C18	H33	1.090183
C18	H32	1.094180
C18	C21	1.461171
C19	H36	1.089716
C19	H35	1.088454
C19	H34	1.093093
C21	C22	1.201974
C22	H37	1.066792

Solvation input


CPCM Dielectric	-0.03417831Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1369.31595766	Eh
Nuclear Repulsion	1950.09864493	Eh
Electronic Energy	-3319.41460258	Eh
One Electron Energy	-5743.50220572	Eh
Two Electron Energy	2424.08760314	Eh
Potential Energy	-2734.06316824	Eh
Kinetic Energy	1364.74721059	Eh
Virial Ratio	2.00334769
Dispersion correction	-0.021482270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.01200	-13.87681	4.13519
y	-14.77381	12.70595	-2.06786
z	-6.78080	6.66228	-0.11852
μ [Debye]			11.75561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31595766	Eh
Final Single Point Energy	-1369.33743993
CPCM Dielectric	-0.03417831	Eh
Nuclear Repulsion	1950.09864493	Eh
Dispersion correction	-0.021482270	Eh

Report data

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