pyraclonil_CONF29_octanol

Title:	pyraclonil_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362880
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_CONF29_octanol
Cl	0.903271	2.561821	-0.602869
N	2.478374	-0.655976	0.756161
N	1.227086	-0.922569	1.093311
N	-0.843042	0.215832	0.889769
N	-1.530810	-0.403777	-1.306845
N	-1.317998	0.670289	2.067156
N	-5.398311	0.336001	-0.278389
C	4.976293	-0.102577	-0.375233
C	3.952358	1.027749	-0.327108
C	4.888941	-0.958010	0.882192
C	3.532312	-1.629574	0.991526
C	2.628310	0.524609	0.125090
C	1.361419	1.063560	0.066906
C	0.537135	0.120987	0.685328
C	-1.812848	0.033604	-0.036875
C	-2.993084	0.407087	0.595064
C	-2.603797	0.791935	1.899739
C	-1.054565	-1.778392	-1.434111
C	-2.455780	-0.006902	-2.353396
C	-4.307543	0.363776	0.095678
C	-2.104407	-2.768917	-1.192484
C	-2.987712	-3.555691	-0.979779
H	4.802144	-0.725026	-1.257201
H	5.976189	0.319454	-0.478415
H	3.847618	1.506958	-1.301857
H	4.287492	1.806318	0.364685
H	5.653284	-1.735768	0.875232
H	5.070248	-0.340230	1.766041
H	3.435597	-2.428769	0.253664
H	3.376799	-2.061871	1.978720
H	-3.241735	1.142617	2.696414
H	-0.652031	-1.900485	-2.441280
H	-0.225199	-1.960062	-0.750453
H	-1.966529	-0.150090	-3.316657
H	-2.694086	1.050957	-2.259824
H	-3.386718	-0.580773	-2.361657
H	-3.770429	-4.256056	-0.792036

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	1.703903
N2	C11	1.453986
N2	N3	1.323051
N2	C12	1.347038
N3	C14	1.315862
N4	C15	1.353662
N4	N6	1.348464
N4	C14	1.398456
N5	C15	1.372469
N5	C18	1.460333
N5	C19	1.452015
N6	C17	1.302346
N7	C20	1.153461
C8	C9	1.525908
C8	H24	1.090206
C8	C10	1.523323
C8	H23	1.093452
C9	H25	1.091214
C9	C12	1.486854
C9	H26	1.094103
C10	C11	1.517694
C10	H28	1.093487
C10	H27	1.090494
C11	H30	1.088860
C11	H29	1.092020
C12	C13	1.377994
C13	C14	1.396543
C15	C16	1.389890
C16	C20	1.406792
C16	C17	1.414860
C17	H31	1.079182
C18	H33	1.090064
C18	C21	1.463452
C18	H32	1.091481
C19	H34	1.089835
C19	H36	1.093637
C19	H35	1.088398
C21	C22	1.201867
C22	H37	1.066960

Solvation input


CPCM Dielectric	-0.03387482Eh
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	-1369.31659818	Eh
Nuclear Repulsion	1917.02300018	Eh
Electronic Energy	-3286.33959836	Eh
One Electron Energy	-5677.24787012	Eh
Two Electron Energy	2390.90827176	Eh
Potential Energy	-2734.07333264	Eh
Kinetic Energy	1364.75673446	Eh
Virial Ratio	2.00334115
Dispersion correction	-0.019756758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16551	-13.72645	4.43907
y	-12.79796	11.98216	-0.81579
z	-5.77802	4.66371	-1.11431
μ [Debye]			11.81663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31659818	Eh
Final Single Point Energy	-1369.33635494
CPCM Dielectric	-0.03387482	Eh
Nuclear Repulsion	1917.02300018	Eh
Dispersion correction	-0.019756758	Eh

Report data

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