oxpoconazole_CONF78_octanol

Title:	oxpoconazole_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211967
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_CONF78_octanol
Cl	-5.601143	0.199864	1.044548
O	3.165995	1.668717	0.469372
O	0.175303	-1.039762	1.343399
N	2.042493	-0.275153	0.301426
N	1.067581	-2.324936	-0.298203
N	0.633018	-3.622984	-2.021777
C	2.013771	1.049768	0.984845
C	3.354142	-0.492100	-0.366681
C	4.127957	0.663533	0.276552
C	0.801896	1.890488	0.595076
C	2.126922	0.920874	2.502751
C	4.019802	-1.816005	-0.018841
C	3.303034	-0.287328	-1.877513
C	0.567901	2.046254	-0.900223
C	1.062799	-1.157456	0.526122
C	-0.691057	2.859152	-1.215986
C	-1.941769	2.225064	-0.674256
C	1.085447	-3.614525	0.173442
C	0.765672	-2.391868	-1.623134
C	-2.618148	2.770819	0.412010
C	-2.429039	1.039057	-1.220553
C	0.840209	-4.396736	-0.911802
C	-3.743645	2.159169	0.946677
C	-3.550237	0.411572	-0.702072
C	-4.198932	0.979164	0.383935
H	4.588036	0.351851	1.223191
H	4.917734	1.044775	-0.370736
H	0.939920	2.876921	1.049657
H	-0.081364	1.464727	1.071942
H	2.285210	1.911198	2.932062
H	2.964568	0.287975	2.799520
H	1.225291	0.506449	2.945333
H	3.618863	-2.658252	-0.579708
H	3.948697	-2.040303	1.046474
H	5.080562	-1.749008	-0.268352
H	2.840975	0.662663	-2.145526
H	4.319720	-0.284953	-2.273670
H	2.770025	-1.084815	-2.390147
H	1.423044	2.537585	-1.368847
H	0.476853	1.065731	-1.376112
H	-0.771243	2.965526	-2.300874
H	-0.586019	3.869744	-0.813377
H	1.291715	-3.848834	1.204319
H	0.623567	-1.511271	-2.229985
H	-2.263135	3.692024	0.858544
H	-1.928776	0.589859	-2.070908
H	0.804251	-5.474020	-0.953420
H	-4.252795	2.600444	1.793090
H	-3.911652	-0.508492	-1.141477

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	1.734910
O2	C7	1.405856
O2	C9	1.404616
O3	C15	1.212206
N4	C7	1.491074
N4	C8	1.487903
N4	C15	1.337441
N5	C15	1.429176
N5	C18	1.373247
N5	C19	1.360541
N6	C22	1.368819
N6	C19	1.300830
C7	C11	1.527565
C7	C10	1.525572
C8	C9	1.532327
C8	C13	1.525502
C8	C12	1.522110
C9	H26	1.097699
C9	H27	1.089988
C10	C14	1.521491
C10	H28	1.094872
C10	H29	1.090331
C11	H31	1.091001
C11	H30	1.090919
C11	H32	1.086538
C12	H35	1.091767
C12	H34	1.090991
C12	H33	1.088441
C13	H37	1.091145
C13	H36	1.089868
C13	H38	1.087602
C14	C16	1.531498
C14	H40	1.093703
C14	H39	1.091918
C16	C17	1.503270
C16	H41	1.093036
C16	H42	1.092897
C17	C21	1.393731
C17	C20	1.391155
C18	C22	1.360055
C18	H43	1.077105
C19	H44	1.078848
C20	C23	1.388066
C20	H45	1.083534
C21	C24	1.385513
C21	H46	1.084041
C22	H47	1.078687
C23	C25	1.384333
C23	H48	1.081837
C24	C25	1.386498
C24	H49	1.081765

Solvation input


CPCM Dielectric	-0.03171635Eh
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	-1513.52176455	Eh
Nuclear Repulsion	2464.49957286	Eh
Electronic Energy	-3978.02133741	Eh
One Electron Energy	-6966.51264008	Eh
Two Electron Energy	2988.49130267	Eh
Potential Energy	-3021.68020510	Eh
Kinetic Energy	1508.15844055	Eh
Virial Ratio	2.00355621
Dispersion correction	-0.030358031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.23128	-33.17154	3.05974
y	6.77904	-5.49423	1.28480
z	-4.64493	4.73409	0.08917
μ [Debye]			8.43810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52176455	Eh
Final Single Point Energy	-1513.55212258
CPCM Dielectric	-0.03171635	Eh
Nuclear Repulsion	2464.49957286	Eh
Dispersion correction	-0.030358031	Eh

Report data

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