oxpoconazole_CONF82_octanol

Title:	oxpoconazole_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211963
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_CONF82_octanol
Cl	-5.245102	-0.635585	-0.731346
O	3.353872	1.167688	1.206898
O	1.966221	-1.948991	-1.689979
N	2.338861	-0.287141	-0.197049
N	0.547193	-1.803662	0.075732
N	-0.710613	-3.257266	1.147605
C	2.205115	0.352702	1.145619
C	3.539286	0.212711	-0.908673
C	3.813410	1.467161	-0.087762
C	0.932397	1.193044	1.297921
C	2.321550	-0.631813	2.302298
C	4.698607	-0.774226	-0.786278
C	3.282762	0.595425	-2.359665
C	0.711473	2.300136	0.276550
C	1.682166	-1.348916	-0.676253
C	-0.623231	3.029049	0.474688
C	-1.814082	2.160731	0.186342
C	-0.750471	-1.373623	-0.066596
C	0.504599	-2.959314	0.791718
C	-2.531372	1.547330	1.208758
C	-2.197416	1.904538	-1.129395
C	-1.504648	-2.278866	0.614110
C	-3.589834	0.692417	0.937432
C	-3.253476	1.055247	-1.422231
C	-3.938248	0.448497	-0.380228
H	4.877866	1.699469	-0.036159
H	3.301401	2.336443	-0.513970
H	0.974741	1.637181	2.297560
H	0.073739	0.520322	1.317054
H	1.395659	-1.169497	2.489575
H	2.553175	-0.076326	3.211731
H	3.122777	-1.353208	2.138170
H	5.588622	-0.356450	-1.259228
H	4.480965	-1.721268	-1.277103
H	4.943427	-0.977071	0.257501
H	4.106401	1.222315	-2.707097
H	3.224322	-0.264811	-3.021034
H	2.364747	1.175928	-2.463329
H	1.505558	3.044723	0.355615
H	0.751147	1.902973	-0.742573
H	-0.640749	3.901141	-0.183117
H	-0.679017	3.411287	1.497147
H	-1.011921	-0.494777	-0.632140
H	1.395864	-3.519788	1.029652
H	-2.260844	1.730716	2.241732
H	-1.662976	2.373513	-1.947441
H	-2.575382	-2.280381	0.744340
H	-4.128285	0.218691	1.747251
H	-3.533701	0.867890	-2.450241

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	1.733893
O2	C7	1.409823
O2	C9	1.406060
O3	C15	1.211783
N4	C7	1.493333
N4	C8	1.482323
N4	C15	1.337255
N5	C15	1.435423
N5	C18	1.374454
N5	C19	1.360140
N6	C22	1.368348
N6	C19	1.300835
C7	C10	1.532704
C7	C11	1.523395
C8	C12	1.527433
C8	C9	1.524035
C8	C13	1.522384
C9	H27	1.095198
C9	H26	1.090732
C10	C14	1.522386
C10	H28	1.094682
C10	H29	1.090970
C11	H32	1.090556
C11	H31	1.090543
C11	H30	1.086946
C12	H35	1.091127
C12	H33	1.091029
C12	H34	1.088653
C13	H36	1.091825
C13	H38	1.091092
C13	H37	1.086660
C14	C16	1.533626
C14	H40	1.094497
C14	H39	1.091436
C16	C17	1.501748
C16	H42	1.092996
C16	H41	1.092501
C17	C21	1.394182
C17	C20	1.391438
C18	C22	1.360738
C18	H43	1.077296
C19	H44	1.079397
C20	C23	1.387385
C20	H45	1.083444
C21	C24	1.386474
C21	H46	1.083865
C22	H47	1.078626
C23	C25	1.384600
C23	H48	1.081736
C24	C25	1.386661
C24	H49	1.081866

Solvation input


CPCM Dielectric	-0.03103842Eh
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	-1513.51875168	Eh
Nuclear Repulsion	2519.26630558	Eh
Electronic Energy	-4032.78505726	Eh
One Electron Energy	-7075.27497043	Eh
Two Electron Energy	3042.48991316	Eh
Potential Energy	-3021.67823748	Eh
Kinetic Energy	1508.15948580	Eh
Virial Ratio	2.00355351
Dispersion correction	-0.033158124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.56106	-31.66815	1.89291
y	14.06843	-11.00904	3.05939
z	2.95251	-2.72068	0.23183
μ [Debye]			9.16343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51875168	Eh
Final Single Point Energy	-1513.5519098
CPCM Dielectric	-0.03103842	Eh
Nuclear Repulsion	2519.26630558	Eh
Dispersion correction	-0.033158124	Eh

Report data

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