pyraclonil_CONF22_octanol

Title:	pyraclonil_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362882
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_octanol
Cl	0.501352	-0.602760	2.604728
N	2.506933	0.524390	-0.459117
N	1.329226	0.982595	-0.852730
N	-0.849773	1.019095	0.051262
N	-1.840819	-1.159807	-0.057052
N	-1.185433	2.330616	0.105781
N	-5.539183	0.564380	-0.109631
C	4.786111	-0.883510	0.323226
C	3.678609	-0.703243	1.357383
C	4.935922	0.377294	-0.518240
C	3.674088	0.652082	-1.316852
C	2.471599	-0.099684	0.733692
C	1.160310	-0.008813	1.149050
C	0.500479	0.668900	0.119256
C	-1.927910	0.196748	0.003792
C	-3.031742	1.051657	0.047394
C	-2.483924	2.355107	0.112089
C	-0.898546	-1.774360	-0.989841
C	-3.051870	-1.921375	0.189214
C	-4.402825	0.754508	-0.037381
C	-1.001285	-1.245675	-2.347009
C	-1.069955	-0.780206	-3.452211
H	5.722449	-1.116129	0.830826
H	4.556176	-1.733982	-0.324570
H	4.024564	-0.052853	2.166171
H	3.411889	-1.655088	1.819998
H	5.160017	1.229769	0.128903
H	5.766861	0.282332	-1.217858
H	3.675779	1.657598	-1.735117
H	3.575746	-0.056113	-2.142082
H	-3.026481	3.287218	0.153175
H	0.130718	-1.683121	-0.640778
H	-1.106201	-2.844450	-0.996783
H	-2.773751	-2.948957	0.416823
H	-3.738393	-1.933664	-0.661702
H	-3.570272	-1.531618	1.062794
H	-1.133451	-0.370573	-4.435448

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	1.704699
N2	N3	1.323585
N2	C11	1.454051
N2	C12	1.346666
N3	C14	1.315288
N4	N6	1.354890
N4	C15	1.356793
N4	C14	1.396582
N5	C19	1.451646
N5	C18	1.461386
N5	C15	1.360709
N6	C17	1.298737
N7	C20	1.154417
C8	H23	1.090183
C8	H24	1.093532
C8	C9	1.525955
C8	C10	1.523199
C9	H25	1.093997
C9	H26	1.091403
C9	C12	1.486656
C10	H27	1.093493
C10	H28	1.090387
C10	C11	1.518392
C11	H29	1.089041
C11	H30	1.091886
C12	C13	1.378499
C13	C14	1.398266
C15	C16	1.396859
C16	C20	1.405472
C16	C17	1.415370
C17	H31	1.079299
C18	H32	1.090667
C18	C21	1.460126
C18	H33	1.090074
C19	H35	1.093400
C19	H34	1.088614
C19	H36	1.088023
C21	C22	1.201186
C22	H37	1.067045

Solvation input


CPCM Dielectric	-0.03747729Eh
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	-1369.31465875	Eh
Nuclear Repulsion	1939.70497258	Eh
Electronic Energy	-3309.01963132	Eh
One Electron Energy	-5722.66922186	Eh
Two Electron Energy	2413.64959054	Eh
Potential Energy	-2734.06148322	Eh
Kinetic Energy	1364.74682447	Eh
Virial Ratio	2.00334702
Dispersion correction	-0.020509561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.67044	-14.31807	4.35238
y	-8.55572	6.45412	-2.10161
z	-9.24710	9.13465	-0.11245
μ [Debye]			12.28837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31465875	Eh
Final Single Point Energy	-1369.33516831
CPCM Dielectric	-0.03747729	Eh
Nuclear Repulsion	1939.70497258	Eh
Dispersion correction	-0.020509561	Eh

Report data

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