oxpoconazole_CONF196_octanol

Title:	oxpoconazole_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212148
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_CONF196_octanol
Cl	-5.431376	1.407731	-1.814171
O	1.564919	1.488706	-0.230817
O	2.173051	-1.701029	2.328341
N	1.828129	-0.684033	0.327009
N	2.009693	-3.017761	0.490093
N	2.708477	-5.041394	-0.014426
C	1.635699	0.677359	0.916255
C	1.985046	-0.593570	-1.148503
C	2.339313	0.889887	-1.236227
C	0.300398	0.741163	1.657069
C	2.821499	1.116011	1.773727
C	3.121713	-1.423809	-1.726523
C	0.678563	-0.858739	-1.891242
C	-0.091647	2.093979	2.248739
C	2.014249	-1.739514	1.126228
C	-0.556323	3.171340	1.261305
C	-1.768009	2.755594	0.474302
C	0.944441	-3.660188	-0.092751
C	3.036786	-3.906748	0.531415
C	-1.672882	2.335475	-0.849746
C	-3.027128	2.747601	1.072059
C	1.402077	-4.905074	-0.397537
C	-2.790386	1.919971	-1.560464
C	-4.156053	2.336595	0.380363
C	-4.026319	1.922645	-0.936249
H	3.413669	1.048264	-1.075839
H	2.072832	1.326428	-2.198236
H	0.343759	0.024739	2.477816
H	-0.483453	0.387872	0.981730
H	2.816313	0.655771	2.757619
H	2.783450	2.196969	1.910356
H	3.773970	0.879324	1.297357
H	4.023965	-1.363571	-1.117128
H	3.368877	-1.025829	-2.712604
H	2.860425	-2.470396	-1.870506
H	-0.144333	-0.261506	-1.497037
H	0.800032	-0.605771	-2.945577
H	0.388119	-1.905979	-1.849226
H	-0.906274	1.909120	2.954051
H	0.725465	2.496477	2.851905
H	0.250399	3.448722	0.584814
H	-0.795234	4.068262	1.837930
H	-0.028041	-3.208580	-0.184985
H	3.998550	-3.650796	0.948477
H	-0.709644	2.329500	-1.342677
H	-3.137753	3.074367	2.099603
H	0.855309	-5.710601	-0.862172
H	-2.692192	1.599441	-2.589069
H	-5.123784	2.343662	0.863803

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	1.734955
O2	C7	1.406793
O2	C9	1.403253
O3	C15	1.213167
N4	C7	1.495870
N4	C8	1.486587
N4	C15	1.336949
N5	C15	1.427797
N5	C18	1.373747
N5	C19	1.359016
N6	C22	1.368224
N6	C19	1.301211
C7	C10	1.528367
C7	C11	1.527676
C8	C9	1.527693
C8	C13	1.526065
C8	C12	1.521649
C9	H26	1.097747
C9	H27	1.089514
C10	C14	1.527705
C10	H29	1.093307
C10	H28	1.090307
C11	H32	1.090940
C11	H31	1.090223
C11	H30	1.086228
C12	H34	1.091711
C12	H33	1.090435
C12	H35	1.088277
C13	H37	1.091041
C13	H36	1.090524
C13	H38	1.087582
C14	C16	1.533511
C14	H39	1.093277
C14	H40	1.092468
C16	C17	1.503463
C16	H42	1.092723
C16	H41	1.088752
C17	C21	1.393829
C17	C20	1.392355
C18	C22	1.360906
C18	H43	1.076187
C19	H44	1.079093
C20	C23	1.388013
C20	H45	1.082056
C21	C24	1.386305
C21	H46	1.083910
C22	H47	1.078756
C23	C25	1.384623
C23	H48	1.081855
C24	C25	1.386237
C24	H49	1.081789

Solvation input


CPCM Dielectric	-0.02993425Eh
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	-1513.51937592	Eh
Nuclear Repulsion	2436.92332945	Eh
Electronic Energy	-3950.44270538	Eh
One Electron Energy	-6910.47364981	Eh
Two Electron Energy	2960.03094444	Eh
Potential Energy	-3021.68411287	Eh
Kinetic Energy	1508.16473695	Eh
Virial Ratio	2.00355043
Dispersion correction	-0.030498788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.46865	-23.90176	0.56689
y	5.22343	-3.12113	2.10231
z	3.64712	-4.56018	-0.91306
μ [Debye]			6.00141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51937592	Eh
Final Single Point Energy	-1513.54987471
CPCM Dielectric	-0.02993425	Eh
Nuclear Repulsion	2436.92332945	Eh
Dispersion correction	-0.030498788	Eh

Report data

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