oxpoconazole_CONF159_octanol

Title:	oxpoconazole_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212181
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_CONF159_octanol
Cl	-4.865378	0.690345	-2.557011
O	2.561296	1.638931	0.192811
O	1.973038	-2.494537	-1.305446
N	2.379948	-0.572696	-0.175569
N	0.921439	-2.210334	0.684366
N	-0.963882	-2.896991	1.586080
C	2.065911	0.490957	0.832734
C	3.322055	-0.051071	-1.196311
C	3.709616	1.266234	-0.527794
C	0.567798	0.695837	1.056754
C	2.815877	0.259021	2.141396
C	4.549086	-0.929076	-1.390451
C	2.612600	0.229285	-2.520131
C	0.201417	2.059506	1.635990
C	1.808134	-1.767824	-0.348759
C	-1.270694	2.108644	2.062443
C	-2.212006	1.768714	0.941188
C	1.240579	-2.679715	1.934251
C	-0.415574	-2.387387	0.521056
C	-2.466766	2.687112	-0.074989
C	-2.804535	0.512098	0.852840
C	0.059591	-3.091864	2.472597
C	-3.280861	2.366875	-1.150290
C	-3.621483	0.170825	-0.215794
C	-3.850531	1.104387	-1.212622
H	4.580845	1.144724	0.128221
H	3.941908	2.047279	-1.251771
H	0.200903	-0.071445	1.740195
H	0.044498	0.559113	0.107307
H	2.377290	-0.550517	2.719608
H	2.768137	1.157127	2.757813
H	3.867518	0.021456	1.979996
H	4.975685	-1.234748	-0.433803
H	5.312607	-0.359887	-1.924228
H	4.338187	-1.821285	-1.975202
H	3.311118	0.699212	-3.214380
H	2.243958	-0.678885	-2.991456
H	1.771542	0.910786	-2.383265
H	0.810798	2.288694	2.513850
H	0.394383	2.848101	0.906084
H	-1.490740	3.109351	2.442052
H	-1.427314	1.417787	2.894708
H	2.252040	-2.718646	2.300498
H	-0.924784	-2.096636	-0.384835
H	-2.023472	3.675247	-0.032664
H	-2.623535	-0.225186	1.625904
H	-0.102746	-3.529773	3.444980
H	-3.467667	3.094900	-1.928341
H	-4.070292	-0.812377	-0.265402

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	1.734568
O2	C9	1.405992
O2	C7	1.404547
O3	C15	1.212664
N4	C7	1.498884
N4	C8	1.483770
N4	C15	1.336150
N5	C15	1.431569
N5	C18	1.372728
N5	C19	1.358537
N6	C22	1.367986
N6	C19	1.301773
C7	C10	1.528563
C7	C11	1.526054
C8	C13	1.527883
C8	C9	1.527223
C8	C12	1.521246
C9	H26	1.097342
C9	H27	1.090015
C10	C14	1.526218
C10	H29	1.092697
C10	H28	1.091066
C11	H31	1.090341
C11	H32	1.090154
C11	H30	1.087216
C12	H34	1.091723
C12	H33	1.091145
C12	H35	1.087405
C13	H36	1.091211
C13	H38	1.091125
C13	H37	1.087574
C14	C16	1.533423
C14	H39	1.092937
C14	H40	1.091733
C16	C17	1.502942
C16	H42	1.092922
C16	H41	1.092675
C17	C20	1.393188
C17	C21	1.392113
C18	C22	1.361769
C18	H43	1.076432
C19	H44	1.079106
C20	C23	1.386209
C20	H45	1.083841
C21	C24	1.387750
C21	H46	1.083502
C22	H47	1.078724
C23	C25	1.386465
C23	H48	1.081795
C24	C25	1.384799
C24	H49	1.081932

Solvation input


CPCM Dielectric	-0.03016101Eh
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	-1513.52012691	Eh
Nuclear Repulsion	2470.91141392	Eh
Electronic Energy	-3984.43154083	Eh
One Electron Energy	-6979.01826389	Eh
Two Electron Energy	2994.58672306	Eh
Potential Energy	-3021.67738274	Eh
Kinetic Energy	1508.15725583	Eh
Virial Ratio	2.00355591
Dispersion correction	-0.030405548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20531	-29.46115	2.74416
y	7.47397	-5.44954	2.02444
z	11.68579	-10.49741	1.18839
μ [Debye]			9.17904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52012691	Eh
Final Single Point Energy	-1513.55053246
CPCM Dielectric	-0.03016101	Eh
Nuclear Repulsion	2470.91141392	Eh
Dispersion correction	-0.030405548	Eh

Report data

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