pyraclonil_CONF15_octanol

Title:	pyraclonil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362885
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_CONF15_octanol
Cl	0.402127	-1.251801	2.263229
N	2.633783	0.738398	-0.132765
N	1.486917	1.315686	-0.457351
N	-0.759295	1.098107	0.237239
N	-1.638718	-1.025034	-0.389321
N	-1.132343	2.355805	0.547471
N	-5.391662	0.520055	-0.337679
C	4.877039	-0.847572	0.391178
C	3.667911	-1.001685	1.310126
C	5.059117	0.608718	-0.017403
C	3.865149	1.100415	-0.816013
C	2.506376	-0.228656	0.795088
C	1.163754	-0.255447	1.108559
C	0.585749	0.727228	0.298951
C	-1.806331	0.291638	-0.057847
C	-2.933919	1.090735	0.099984
C	-2.433327	2.358668	0.479018
C	-0.927187	-1.328394	-1.623395
C	-2.722765	-1.936083	-0.076933
C	-4.279588	0.758311	-0.140417
C	-1.745258	-1.110989	-2.818119
C	-2.439466	-0.925837	-3.781242
H	5.767868	-1.214328	0.901476
H	4.746400	-1.464755	-0.501962
H	3.912177	-0.641913	2.314194
H	3.388529	-2.051183	1.419559
H	5.194284	1.231799	0.870947
H	5.952535	0.730749	-0.630362
H	3.878374	2.183123	-0.934159
H	3.855358	0.652309	-1.811946
H	-3.002499	3.251308	0.688816
H	-0.015840	-0.734131	-1.699798
H	-0.605158	-2.370803	-1.579180
H	-2.326835	-2.951893	-0.064410
H	-3.547365	-1.904506	-0.795002
H	-3.113304	-1.724284	0.916883
H	-3.055369	-0.765283	-4.637723

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	1.704717
N2	N3	1.324356
N2	C11	1.454010
N2	C12	1.346231
N3	C14	1.315439
N4	N6	1.348040
N4	C15	1.354161
N4	C14	1.396604
N5	C19	1.450088
N5	C18	1.456449
N5	C15	1.368062
N6	C17	1.302787
N7	C20	1.154291
C8	C10	1.523441
C8	H23	1.090179
C8	H24	1.093472
C8	C9	1.526501
C9	H25	1.094191
C9	H26	1.091547
C9	C12	1.487280
C10	H27	1.093465
C10	H28	1.090324
C10	C11	1.518257
C11	H29	1.089215
C11	H30	1.092143
C12	C13	1.378991
C13	C14	1.398286
C15	C16	1.391014
C16	C20	1.406813
C16	C17	1.414890
C17	H31	1.079249
C18	H32	1.090660
C18	H33	1.091913
C18	C21	1.464196
C19	H35	1.093885
C19	H34	1.090315
C19	H36	1.088600
C21	C22	1.201587
C22	H37	1.067087

Solvation input


CPCM Dielectric	-0.03458871Eh
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	-1369.31569237	Eh
Nuclear Repulsion	1925.51366179	Eh
Electronic Energy	-3294.82935415	Eh
One Electron Energy	-5694.03447372	Eh
Two Electron Energy	2399.20511957	Eh
Potential Energy	-2734.05865847	Eh
Kinetic Energy	1364.74296610	Eh
Virial Ratio	2.00335061
Dispersion correction	-0.020149753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26523	-14.93736	4.32787
y	-5.96928	4.28983	-1.67945
z	-8.60391	8.45687	-0.14704
μ [Debye]			11.80572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31569237	Eh
Final Single Point Energy	-1369.33584212
CPCM Dielectric	-0.03458871	Eh
Nuclear Repulsion	1925.51366179	Eh
Dispersion correction	-0.020149753	Eh

Report data

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