oxpoconazole_CONF343_octanol

Title:	oxpoconazole_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212051
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF343_octanol
Cl	-5.913027	2.512098	-2.216859
O	2.867733	1.432286	0.878110
O	2.010507	-2.172706	-1.561049
N	2.624450	-0.607436	-0.040073
N	1.442163	-2.537901	0.604382
N	-0.129742	-3.713231	1.598738
C	2.470875	0.135163	1.250109
C	3.364356	0.216271	-1.027771
C	3.875018	1.312214	-0.095666
C	1.036969	0.235184	1.767044
C	3.403308	-0.390138	2.338540
C	4.528180	-0.523727	-1.669784
C	2.435614	0.816328	-2.081509
C	0.008296	0.728184	0.759564
C	2.051815	-1.752666	-0.424285
C	-1.387524	0.752238	1.365022
C	-2.490522	1.202268	0.440713
C	2.068684	-3.275417	1.579280
C	0.122441	-2.864077	0.645951
C	-3.801963	1.241317	0.916880
C	-2.269751	1.582068	-0.879175
C	1.077120	-3.986016	2.182601
C	-4.856199	1.640801	0.113842
C	-3.314154	1.985815	-1.702093
C	-4.601599	2.011759	-1.198567
H	4.841161	1.042747	0.349504
H	3.993782	2.269589	-0.602899
H	1.070969	0.925484	2.615441
H	0.729303	-0.721209	2.192133
H	3.035004	-1.310034	2.785141
H	3.469213	0.349560	3.137307
H	4.410563	-0.578659	1.966631
H	4.205443	-1.233377	-2.428314
H	5.120796	-1.057953	-0.925727
H	5.184810	0.199715	-2.156666
H	1.645898	1.415198	-1.626586
H	3.008964	1.472637	-2.738171
H	1.971950	0.053994	-2.703624
H	0.280375	1.729492	0.418675
H	0.003376	0.090624	-0.129248
H	-1.387056	1.399041	2.248169
H	-1.637175	-0.246455	1.738848
H	3.135000	-3.259756	1.725510
H	-0.598213	-2.434350	-0.033016
H	-4.008221	0.951629	1.940700
H	-1.272235	1.571199	-1.298134
H	1.171787	-4.685757	2.998106
H	-5.863649	1.661432	0.507424
H	-3.114861	2.274687	-2.725398

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	C25	1.734100
O2	C7	1.406559
O2	C9	1.406158
O3	C15	1.212589
N4	C7	1.496532
N4	C8	1.483746
N4	C15	1.336818
N5	C15	1.430533
N5	C18	1.373639
N5	C19	1.360068
N6	C22	1.368146
N6	C19	1.300947
C7	C10	1.527518
C7	C11	1.526452
C8	C13	1.527414
C8	C9	1.526659
C8	C12	1.521271
C9	H26	1.097370
C9	H27	1.089934
C10	C14	1.521918
C10	H28	1.094279
C10	H29	1.090893
C11	H31	1.090654
C11	H32	1.090146
C11	H30	1.086880
C12	H35	1.091598
C12	H34	1.090968
C12	H33	1.087718
C13	H37	1.091181
C13	H36	1.090528
C13	H38	1.087734
C14	C16	1.521667
C14	H40	1.093844
C14	H39	1.092177
C16	C17	1.507806
C16	H42	1.095198
C16	H41	1.094670
C17	C20	1.395757
C17	C21	1.391076
C18	C22	1.360936
C18	H43	1.076410
C19	H44	1.079353
C20	C23	1.384150
C20	H45	1.083821
C21	C24	1.389598
C21	H46	1.081981
C22	H47	1.078725
C23	C25	1.387389
C23	H48	1.081798
C24	C25	1.382652
C24	H49	1.081812

Solvation input


CPCM Dielectric	-0.03127624Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52116313	Eh
Nuclear Repulsion	2408.75383872	Eh
Electronic Energy	-3922.27500184	Eh
One Electron Energy	-6854.27717192	Eh
Two Electron Energy	2932.00217007	Eh
Potential Energy	-3021.67226787	Eh
Kinetic Energy	1508.15110475	Eh
Virial Ratio	2.00356069
Dispersion correction	-0.029507347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.73416	-32.88601	2.84815
y	-1.41469	2.85640	1.44171
z	9.81346	-8.65560	1.15786
μ [Debye]			8.63131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52116313	Eh
Final Single Point Energy	-1513.55067048
CPCM Dielectric	-0.03127624	Eh
Nuclear Repulsion	2408.75383872	Eh
Dispersion correction	-0.029507347	Eh

Report data

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