oxpoconazole_CONF381_octanol

Title:	oxpoconazole_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435753
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_CONF381_octanol
Cl	-6.061513	1.852261	-2.005462
O	2.999634	1.552556	-0.236043
O	1.557279	-1.284218	2.397414
N	2.320058	-0.513244	0.406089
N	1.701056	-2.765406	0.683191
N	0.645453	-4.589597	0.054155
C	2.577222	0.860880	0.917916
C	2.642981	-0.606925	-1.038321
C	2.562064	0.877438	-1.388028
C	1.334062	1.530705	1.518071
C	3.730264	0.887512	1.910631
C	4.061799	-1.121022	-1.266769
C	1.637116	-1.372979	-1.885744
C	0.067563	1.500040	0.673348
C	1.863714	-1.455306	1.236837
C	-1.130945	2.060018	1.443245
C	-2.383680	2.027072	0.616435
C	2.667798	-3.716254	0.470627
C	0.501832	-3.354064	0.437313
C	-2.768454	3.123357	-0.150198
C	-3.162984	0.874275	0.551841
C	1.991210	-4.830893	0.078058
C	-3.895591	3.080137	-0.957750
C	-4.292628	0.809851	-0.249534
C	-4.649401	1.918551	-1.000895
H	3.219015	1.136526	-2.219361
H	1.540077	1.158932	-1.667147
H	1.612935	2.571585	1.707954
H	1.129282	1.093302	2.494599
H	3.977818	1.920552	2.158047
H	4.619835	0.416931	1.491260
H	3.477236	0.379322	2.838304
H	4.297160	-1.088052	-2.331433
H	4.182257	-2.153195	-0.944623
H	4.803151	-0.514608	-0.745600
H	0.608271	-1.131959	-1.616146
H	1.773953	-1.076361	-2.927474
H	1.772649	-2.452085	-1.850696
H	0.199482	2.083272	-0.241181
H	-0.168682	0.478429	0.360372
H	-0.916508	3.085433	1.755090
H	-1.274403	1.478166	2.357628
H	3.713591	-3.535072	0.649751
H	-0.432043	-2.822031	0.537685
H	-2.182234	4.034120	-0.118422
H	-2.889498	0.006315	1.140547
H	2.403169	-5.794044	-0.179560
H	-4.180284	3.944337	-1.542875
H	-4.886304	-0.093886	-0.283388

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	1.734246
O2	C7	1.410131
O2	C9	1.405105
O3	C15	1.212482
N4	C8	1.483029
N4	C7	1.488730
N4	C15	1.336366
N5	C15	1.431553
N5	C18	1.372547
N5	C19	1.358349
N6	C19	1.301529
N6	C22	1.367427
C7	C11	1.521742
C7	C10	1.534372
C8	C9	1.527146
C8	C12	1.526279
C8	C13	1.522080
C9	H26	1.090791
C9	H27	1.096177
C10	C14	1.522668
C10	H29	1.089432
C10	H28	1.094192
C11	H30	1.090720
C11	H31	1.090255
C11	H32	1.087592
C12	H33	1.090867
C12	H34	1.087966
C12	H35	1.090393
C13	H37	1.091745
C13	H38	1.088149
C13	H36	1.090548
C14	C16	1.530601
C14	H39	1.092669
C14	H40	1.094283
C16	H41	1.093026
C16	C17	1.501348
C16	H42	1.093265
C17	C20	1.391983
C17	C21	1.392992
C18	C22	1.361728
C18	H43	1.076381
C19	H44	1.079470
C20	H45	1.083583
C20	C23	1.387244
C21	H46	1.083847
C21	C24	1.386524
C22	H47	1.078766
C23	H48	1.081787
C23	C25	1.385414
C24	H49	1.081822
C24	C25	1.386018

Solvation input


CPCM Dielectric	-0.03159940Eh
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	-1513.52183320	Eh
Nuclear Repulsion	2392.94866303	Eh
Electronic Energy	-3906.47049623	Eh
One Electron Energy	-6822.55277824	Eh
Two Electron Energy	2916.08228200	Eh
Potential Energy	-3021.68067103	Eh
Kinetic Energy	1508.15883782	Eh
Virial Ratio	2.00355599
Dispersion correction	-0.028748236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.56742	-31.41664	2.15078
y	0.40459	1.02819	1.43278
z	3.30586	-4.16578	-0.85991
μ [Debye]			6.92291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5218332	Eh
Final Single Point Energy	-1513.55058144
CPCM Dielectric	-0.0315994	Eh
Nuclear Repulsion	2392.94866303	Eh
Dispersion correction	-0.028748236	Eh

Report data

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