pyraclonil_CONF3_octanol

Title:	pyraclonil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362879
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_CONF3_octanol
Cl	0.607626	2.370603	-0.899402
N	2.210193	-0.682198	0.772949
N	0.989843	-0.841568	1.255193
N	-1.060020	0.342965	1.053400
N	-2.035025	-1.011242	-0.661700
N	-1.407097	1.258259	1.993119
N	-5.718741	0.205661	0.398183
C	4.583748	-0.429837	-0.684098
C	3.626332	0.758372	-0.675696
C	4.604131	-1.106274	0.680658
C	3.239891	-1.676829	1.023833
C	2.337949	0.392980	-0.029328
C	1.089074	0.973351	-0.050687
C	0.294993	0.161079	0.761682
C	-2.126925	-0.128463	0.359324
C	-3.231205	0.531856	0.900715
C	-2.697492	1.378435	1.901765
C	-1.204869	-2.201939	-0.570521
C	-3.074765	-1.050220	-1.669381
C	-4.591888	0.342194	0.609362
C	-0.038492	-2.149337	-1.449635
C	0.920407	-2.106680	-2.172299
H	4.274660	-1.150682	-1.446397
H	5.583180	-0.089610	-0.955778
H	3.437300	1.120788	-1.687523
H	4.073188	1.593112	-0.127424
H	5.328474	-1.921177	0.699636
H	4.911222	-0.388654	1.446552
H	3.024247	-2.555903	0.412398
H	3.178792	-1.970364	2.070782
H	-3.244386	2.047248	2.548776
H	-0.883555	-2.372078	0.456915
H	-1.816508	-3.068953	-0.837177
H	-2.650831	-1.441731	-2.593825
H	-3.439801	-0.047893	-1.883351
H	-3.917117	-1.686133	-1.385121
H	1.769615	-2.057960	-2.814932

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	1.704237
N2	C12	1.347582
N2	C11	1.453448
N2	N3	1.321822
N3	C14	1.315930
N4	N6	1.356944
N4	C14	1.397942
N4	C15	1.357303
N5	C18	1.454384
N5	C15	1.352862
N5	C19	1.448447
N6	C17	1.299195
N7	C20	1.154572
C8	H24	1.090151
C8	C9	1.525961
C8	C10	1.523332
C8	H23	1.093733
C9	H26	1.094108
C9	H25	1.091271
C9	C12	1.487022
C10	C11	1.518042
C10	H27	1.090459
C10	H28	1.093562
C11	H30	1.089035
C11	H29	1.092303
C12	C13	1.377307
C13	C14	1.396529
C15	C16	1.395908
C16	C20	1.404392
C16	C17	1.415502
C17	H31	1.079364
C18	H33	1.094039
C18	H32	1.089869
C18	C21	1.461521
C19	H35	1.087977
C19	H34	1.089770
C19	H36	1.093044
C21	C22	1.201478
C22	H37	1.066070

Solvation input


CPCM Dielectric	-0.03391721Eh
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	-1369.31590865	Eh
Nuclear Repulsion	1951.44359143	Eh
Electronic Energy	-3320.75950008	Eh
One Electron Energy	-5746.17108620	Eh
Two Electron Energy	2425.41158612	Eh
Potential Energy	-2734.07426550	Eh
Kinetic Energy	1364.75835686	Eh
Virial Ratio	2.00333946
Dispersion correction	-0.021541529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.05550	-13.90533	4.15017
y	-15.65970	14.04104	-1.61866
z	-5.15794	3.89623	-1.26170
μ [Debye]			11.76823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31590865	Eh
Final Single Point Energy	-1369.33745018
CPCM Dielectric	-0.03391721	Eh
Nuclear Repulsion	1951.44359143	Eh
Dispersion correction	-0.021541529	Eh

Report data

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