oxpoconazole_CONF81_octanol

Title:	oxpoconazole_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211964
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_CONF81_octanol
Cl	-5.250083	-0.636485	-0.702630
O	3.350638	1.170549	1.205141
O	1.984578	-1.959142	-1.685728
N	2.340850	-0.288052	-0.199589
N	0.551362	-1.809166	0.067925
N	-0.715344	-3.267454	1.123265
C	2.201624	0.355583	1.141902
C	3.545336	0.209985	-0.906207
C	3.812266	1.468566	-0.089566
C	0.928934	1.196932	1.287757
C	2.312374	-0.627278	2.299960
C	4.706236	-0.773175	-0.770564
C	3.297184	0.583954	-2.360617
C	0.710747	2.301870	0.263603
C	1.691842	-1.355455	-0.676774
C	-0.622143	3.035086	0.459277
C	-1.814888	2.166099	0.181368
C	-0.744252	-1.372042	-0.072940
C	0.501859	-2.971348	0.772729
C	-2.527571	1.559163	1.210935
C	-2.204058	1.901180	-1.130907
C	-1.504113	-2.282156	0.595054
C	-3.587095	0.702349	0.949972
C	-3.261470	1.049999	-1.413476
C	-3.941392	0.450115	-0.364470
H	4.876075	1.704674	-0.036009
H	3.298327	2.334910	-0.520490
H	0.968672	1.642979	2.286695
H	0.069856	0.524614	1.306333
H	3.119291	-1.344107	2.144134
H	1.387641	-1.170068	2.478173
H	2.531810	-0.069789	3.211257
H	5.597278	-0.355907	-1.242220
H	4.494390	-1.724550	-1.254670
H	4.946914	-0.966433	0.275991
H	2.375716	1.157433	-2.473801
H	4.118751	1.215425	-2.704682
H	3.250598	-0.279530	-3.018496
H	1.506278	3.045035	0.341249
H	0.750068	1.902097	-0.754570
H	-0.639448	3.901690	-0.205784
H	-0.674654	3.425825	1.478679
H	-1.000636	-0.486829	-0.630587
H	1.390512	-3.537380	1.006635
H	-2.253209	1.749752	2.241562
H	-1.673736	2.364826	-1.954633
H	-2.575284	-2.280054	0.721763
H	-4.121443	0.233866	1.765493
H	-3.545879	0.856083	-2.439059

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	1.734279
O2	C7	1.410107
O2	C9	1.406478
O3	C15	1.211660
N4	C7	1.494406
N4	C8	1.482611
N4	C15	1.337261
N5	C15	1.435662
N5	C18	1.374604
N5	C19	1.360098
N6	C22	1.368202
N6	C19	1.300822
C7	C10	1.532606
C7	C11	1.522951
C8	C12	1.527315
C8	C9	1.523870
C8	C13	1.522084
C9	H27	1.095619
C9	H26	1.091011
C10	C14	1.522296
C10	H28	1.094721
C10	H29	1.091042
C11	H32	1.090600
C11	H30	1.090523
C11	H31	1.086974
C12	H35	1.091124
C12	H33	1.091113
C12	H34	1.088279
C13	H37	1.091837
C13	H36	1.091234
C13	H38	1.086545
C14	C16	1.533783
C14	H40	1.094551
C14	H39	1.091418
C16	C17	1.501670
C16	H42	1.092984
C16	H41	1.092524
C17	C21	1.394167
C17	C20	1.391509
C18	C22	1.360850
C18	H43	1.077175
C19	H44	1.079263
C20	C23	1.387380
C20	H45	1.083416
C21	C24	1.386533
C21	H46	1.083851
C22	H47	1.078641
C23	C25	1.384524
C23	H48	1.081702
C24	C25	1.386567
C24	H49	1.081810

Solvation input


CPCM Dielectric	-0.03099320Eh
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	-1513.51877579	Eh
Nuclear Repulsion	2518.51635234	Eh
Electronic Energy	-4032.03512814	Eh
One Electron Energy	-7073.77630128	Eh
Two Electron Energy	3041.74117314	Eh
Potential Energy	-3021.67506482	Eh
Kinetic Energy	1508.15628902	Eh
Virial Ratio	2.00355566
Dispersion correction	-0.033131547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.58061	-31.69128	1.88933
y	14.10038	-11.03182	3.06856
z	2.84702	-2.61305	0.23397
μ [Debye]			9.17881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51877579	Eh
Final Single Point Energy	-1513.55190734
CPCM Dielectric	-0.0309932	Eh
Nuclear Repulsion	2518.51635234	Eh
Dispersion correction	-0.033131547	Eh

Report data

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