pyraclonil_CONF14_water

Title:	pyraclonil_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362873
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_CONF14_water
Cl	0.567059	-2.275152	0.119013
N	2.556201	0.946298	0.694853
N	1.348244	1.458613	0.877633
N	-0.858522	0.594471	0.877029
N	-1.703209	0.728067	-1.393214
N	-1.321322	0.552399	2.157058
N	-5.482266	0.765338	-0.014265
C	4.963516	-0.215741	-0.129726
C	3.787726	-1.146043	0.151740
C	4.983313	0.928517	0.875104
C	3.740875	1.790199	0.744075
C	2.546040	-0.367674	0.398591
C	1.216571	-0.727463	0.411372
C	0.523379	0.448447	0.702446
C	-1.854841	0.618374	-0.045832
C	-3.035111	0.581274	0.708916
C	-2.615454	0.541890	2.055981
C	-2.620174	-0.027325	-2.237014
C	-0.414419	0.990345	-2.011871
C	-4.368859	0.676476	0.287584
C	-2.309606	-1.454247	-2.276938
C	-2.024065	-2.620574	-2.295302
H	5.893327	-0.781899	-0.081211
H	4.886530	0.186304	-1.143310
H	4.000174	-1.759144	1.032210
H	3.623707	-1.838642	-0.675103
H	5.053989	0.529664	1.890539
H	5.854100	1.565671	0.720879
H	3.636778	2.471046	1.586882
H	3.780964	2.386873	-0.168572
H	-3.245917	0.515798	2.931075
H	-3.652723	0.113489	-1.921797
H	-2.567941	0.391424	-3.242551
H	-0.602838	1.336599	-3.026450
H	0.232699	0.112962	-2.072343
H	0.108139	1.790426	-1.496208
H	-1.773765	-3.657598	-2.315066

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	1.703726
N2	C11	1.455350
N2	N3	1.324777
N2	C12	1.346995
N3	C14	1.315875
N4	C15	1.358269
N4	N6	1.361774
N4	C14	1.400519
N5	C15	1.360317
N5	C19	1.453446
N5	C18	1.457203
N6	C17	1.298116
N7	C20	1.157015
C8	H23	1.089696
C8	H24	1.093124
C8	C9	1.525506
C8	C10	1.522958
C9	H25	1.093734
C9	C12	1.486128
C9	H26	1.090993
C10	H27	1.093246
C10	H28	1.089964
C10	C11	1.517668
C11	H30	1.091124
C11	H29	1.088445
C12	C13	1.377352
C13	C14	1.395709
C15	C16	1.401449
C16	C20	1.401951
C16	C17	1.411470
C17	H31	1.078867
C18	H32	1.088737
C18	H33	1.090497
C18	C21	1.460874
C19	H35	1.091888
C19	H36	1.085866
C19	H34	1.088469
C21	C22	1.200912
C22	H37	1.066986

Solvation input


CPCM Dielectric	-0.04074493Eh
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	-1369.30984675	Eh
Nuclear Repulsion	1933.28401776	Eh
Electronic Energy	-3302.59386451	Eh
One Electron Energy	-5709.70971229	Eh
Two Electron Energy	2407.11584778	Eh
Potential Energy	-2734.05134480	Eh
Kinetic Energy	1364.74149805	Eh
Virial Ratio	2.00334741
Dispersion correction	-0.020566708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.90491	-17.95564	4.94927
y	6.49630	-6.66485	-0.16855
z	-7.99565	6.36168	-1.63397
μ [Debye]			13.25482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.30984675	Eh
Final Single Point Energy	-1369.33041346
CPCM Dielectric	-0.04074493	Eh
Nuclear Repulsion	1933.28401776	Eh
Dispersion correction	-0.020566708	Eh

Report data

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