oxpoconazole_CONF37_octanol

Title:	oxpoconazole_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435758
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF37_octanol
Cl	-3.900232	2.754530	-3.221463
O	1.825573	1.305539	0.307741
O	2.293370	-2.863078	-1.080418
N	1.665852	-0.875718	-0.186894
N	1.811578	-2.814806	1.136468
N	0.892972	-3.911245	2.808556
C	1.494839	0.094198	0.940157
C	1.685974	-0.154446	-1.484744
C	1.316112	1.249579	-1.001135
C	0.033034	0.115599	1.410000
C	2.475239	-0.080897	2.085704
C	3.084251	-0.130604	-2.100002
C	0.647963	-0.676091	-2.466766
C	-0.337244	1.331211	2.254517
C	1.944531	-2.180845	-0.140275
C	-1.854472	1.548270	2.315009
C	-2.426497	1.861431	0.960035
C	2.839729	-3.425046	1.811149
C	0.659555	-3.162864	1.769622
C	-2.176872	3.093816	0.357940
C	-3.154918	0.918865	0.240510
C	2.250704	-4.076029	2.850149
C	-2.627347	3.378627	-0.921136
C	-3.612508	1.182576	-1.043218
C	-3.339200	2.412749	-1.615954
H	1.784888	2.031958	-1.597404
H	0.231010	1.416447	-1.022985
H	-0.171943	-0.786119	1.986580
H	-0.617571	0.057838	0.533851
H	3.489127	-0.260090	1.727433
H	2.194277	-0.883798	2.762408
H	2.492403	0.837249	2.674275
H	3.424971	-1.120174	-2.393920
H	3.815009	0.294299	-1.410235
H	3.073933	0.493230	-2.995250
H	-0.333030	-0.766524	-1.997800
H	0.551456	0.025952	-3.296769
H	0.918171	-1.642762	-2.885967
H	0.042272	1.212842	3.272368
H	0.128191	2.235107	1.855812
H	-2.062895	2.369726	3.004811
H	-2.341579	0.662295	2.730053
H	3.868987	-3.320485	1.511110
H	-0.311592	-2.869323	1.403701
H	-1.618430	3.852370	0.894178
H	-3.369049	-0.047501	0.681372
H	2.732069	-4.651088	3.625548
H	-2.423405	4.342386	-1.368542
H	-4.172471	0.432638	-1.585802

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	1.734713
O2	C9	1.405645
O2	C7	1.405945
O3	C15	1.212848
N4	C7	1.496739
N4	C8	1.484942
N4	C15	1.335362
N5	C19	1.359848
N5	C15	1.431662
N5	C18	1.372837
N6	C19	1.301515
N6	C22	1.368327
C7	C11	1.517933
C7	C10	1.535606
C8	C13	1.521167
C8	C9	1.530347
C8	C12	1.527838
C9	H26	1.089681
C9	H27	1.098075
C10	C14	1.525787
C10	H28	1.089750
C10	H29	1.092822
C11	H32	1.090735
C11	H30	1.090155
C11	H31	1.086977
C12	H35	1.091212
C12	H34	1.091022
C12	H33	1.087073
C13	H38	1.087748
C13	H37	1.091367
C13	H36	1.091080
C14	C16	1.533869
C14	H40	1.092073
C14	H39	1.092732
C16	H41	1.092729
C16	C17	1.503741
C16	H42	1.092926
C17	C20	1.394132
C17	C21	1.391670
C18	C22	1.360239
C18	H43	1.077185
C19	H44	1.078513
C20	H45	1.083888
C20	C23	1.385670
C21	H46	1.083547
C21	C24	1.388125
C22	H47	1.078726
C23	H48	1.081941
C23	C25	1.386516
C24	H49	1.081833
C24	C25	1.384214

Solvation input


CPCM Dielectric	-0.03041121Eh
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	-1513.52096996	Eh
Nuclear Repulsion	2458.87936994	Eh
Electronic Energy	-3972.40033990	Eh
One Electron Energy	-6954.20441523	Eh
Two Electron Energy	2981.80407533	Eh
Potential Energy	-3021.67449902	Eh
Kinetic Energy	1508.15352906	Eh
Virial Ratio	2.00355895
Dispersion correction	-0.030494482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70229	-16.43683	0.26546
y	-0.66498	2.66421	1.99923
z	11.41474	-11.04317	0.37157
μ [Debye]			5.21251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52096996	Eh
Final Single Point Energy	-1513.55146444
CPCM Dielectric	-0.03041121	Eh
Nuclear Repulsion	2458.87936994	Eh
Dispersion correction	-0.030494482	Eh

Report data

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