oxpoconazole_CONF13_octanol

Title:	oxpoconazole_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212201
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_CONF13_octanol
Cl	-4.620601	-1.139678	0.365219
O	3.344237	1.623500	0.419760
O	0.119490	-0.654464	1.611549
N	1.848518	-0.048152	0.267215
N	0.394357	-1.801521	-0.320101
N	-0.322424	-3.779936	-0.966021
C	2.214791	1.136110	1.098096
C	2.975484	-0.417051	-0.634219
C	4.052815	0.503208	-0.046169
C	1.136439	2.211779	1.091224
C	2.586071	0.753539	2.531281
C	3.409828	-1.871193	-0.515097
C	2.742203	-0.043183	-2.095064
C	0.751030	2.755967	-0.280109
C	0.780167	-0.786546	0.605059
C	-0.663303	3.351365	-0.291082
C	-1.709350	2.284327	-0.128366
C	-0.067931	-1.646362	-1.604363
C	0.191131	-3.103310	0.018371
C	-2.045191	1.465051	-1.204539
C	-2.313376	2.029525	1.098941
C	-0.503831	-2.878450	-1.980240
C	-2.938272	0.415108	-1.065073
C	-3.208033	0.981404	1.261043
C	-3.508157	0.177694	0.175311
H	4.604372	0.004872	0.761275
H	4.775614	0.824160	-0.796415
H	1.486927	3.031200	1.725373
H	0.264309	1.802422	1.600145
H	1.714611	0.473293	3.115700
H	3.050708	1.612713	3.016845
H	3.292053	-0.076642	2.572152
H	4.413784	-1.973989	-0.931623
H	2.769451	-2.553251	-1.071789
H	3.453303	-2.200138	0.524042
H	3.675101	-0.170263	-2.646904
H	2.005133	-0.680130	-2.577365
H	2.431864	0.995738	-2.209078
H	1.463619	3.519751	-0.597454
H	0.792039	1.966574	-1.035028
H	-0.817752	3.878265	-1.235724
H	-0.758763	4.098884	0.500820
H	-0.096906	-0.693963	-2.102475
H	0.464477	-3.492145	0.987007
H	-1.602902	1.647707	-2.177322
H	-2.085481	2.656217	1.952942
H	-0.943420	-3.161112	-2.923957
H	-3.181327	-0.211051	-1.912761
H	-3.661544	0.798318	2.225939

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	1.734666
O2	C9	1.405072
O2	C7	1.404755
O3	C15	1.211182
N4	C7	1.492312
N4	C8	1.489538
N4	C15	1.341916
N5	C15	1.426515
N5	C18	1.373722
N5	C19	1.360338
N6	C22	1.369024
N6	C19	1.300227
C7	C11	1.529127
C7	C10	1.523140
C8	C9	1.534054
C8	C13	1.525865
C8	C12	1.522292
C9	H26	1.097506
C9	H27	1.090100
C10	C14	1.524872
C10	H28	1.093818
C10	H29	1.089580
C11	H31	1.090798
C11	H32	1.090542
C11	H30	1.086060
C12	H33	1.091782
C12	H35	1.090828
C12	H34	1.088665
C13	H36	1.091318
C13	H38	1.090260
C13	H37	1.087009
C14	C16	1.534587
C14	H40	1.093035
C14	H39	1.091722
C16	C17	1.503084
C16	H42	1.093163
C16	H41	1.092624
C17	C20	1.393611
C17	C21	1.391422
C18	C22	1.359902
C18	H43	1.075183
C19	H44	1.078965
C20	C23	1.385433
C20	H45	1.084108
C21	C24	1.387532
C21	H46	1.083511
C22	H47	1.078767
C23	C25	1.385528
C23	H48	1.081539
C24	C25	1.383777
C24	H49	1.081766

Solvation input


CPCM Dielectric	-0.03098435Eh
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	-1513.51905935	Eh
Nuclear Repulsion	2560.04283750	Eh
Electronic Energy	-4073.56189686	Eh
One Electron Energy	-7157.79722901	Eh
Two Electron Energy	3084.23533216	Eh
Potential Energy	-3021.68447116	Eh
Kinetic Energy	1508.16541181	Eh
Virial Ratio	2.00354977
Dispersion correction	-0.033462981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.49061	-29.74461	2.74600
y	13.07674	-11.14001	1.93673
z	-3.75424	3.00517	-0.74907
μ [Debye]			8.75079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51905935	Eh
Final Single Point Energy	-1513.55252233
CPCM Dielectric	-0.03098435	Eh
Nuclear Repulsion	2560.0428375	Eh
Dispersion correction	-0.033462981	Eh

Report data

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