oxpoconazole_CONF379_octanol

Title:	oxpoconazole_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212027
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_CONF379_octanol
Cl	-5.952965	1.740126	-2.104253
O	3.123123	1.530294	-0.138102
O	1.376303	-1.237139	2.377567
N	2.315975	-0.505839	0.448343
N	1.534469	-2.713850	0.661697
N	1.872152	-4.806899	0.077444
C	2.615877	0.850015	0.987900
C	2.682772	-0.595074	-0.987298
C	2.689858	0.896523	-1.314716
C	1.381271	1.576848	1.541058
C	3.721426	0.807105	2.031278
C	4.080340	-1.176557	-1.175881
C	1.667680	-1.293310	-1.880500
C	0.132229	1.563657	0.669767
C	1.746220	-1.420630	1.237465
C	-1.071856	2.167849	1.395992
C	-2.314403	2.086797	0.556475
C	0.297544	-3.246280	0.396689
C	2.443350	-3.705836	0.473939
C	-2.708005	3.144253	-0.258277
C	-3.073593	0.918932	0.528284
C	0.534274	-4.531350	0.017632
C	-3.823602	3.048299	-1.077880
C	-4.190826	0.801749	-0.283928
C	-4.556256	1.872791	-1.084238
H	3.386181	1.133608	-2.120571
H	1.692780	1.234059	-1.621604
H	1.693100	2.612238	1.708987
H	1.141265	1.174336	2.524333
H	4.609782	0.309742	1.641171
H	3.404340	0.288479	2.933327
H	3.999044	1.822949	2.316273
H	4.832906	-0.614684	-0.622141
H	4.352825	-1.142691	-2.231706
H	4.139841	-2.217054	-0.864310
H	0.644173	-1.005554	-1.638126
H	1.853744	-0.984258	-2.911069
H	1.743056	-2.378248	-1.863637
H	0.298828	2.122669	-0.254104
H	-0.123596	0.542653	0.371560
H	-0.860479	3.208496	1.654474
H	-1.228190	1.636176	2.338616
H	-0.610630	-2.672690	0.477367
H	3.494712	-3.569774	0.671132
H	-2.138242	4.065873	-0.257153
H	-2.794685	0.080388	1.155892
H	-0.188298	-5.269950	-0.292322
H	-4.114466	3.883242	-1.701113
H	-4.767917	-0.113221	-0.287605

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	1.734597
O2	C7	1.409950
O2	C9	1.404922
O3	C15	1.212576
N4	C7	1.489766
N4	C8	1.484442
N4	C15	1.335731
N5	C15	1.431351
N5	C18	1.372477
N5	C19	1.358438
N6	C22	1.367268
N6	C19	1.302235
C7	C10	1.535748
C7	C11	1.520762
C8	C9	1.527126
C8	C12	1.525412
C8	C13	1.521761
C9	H27	1.096483
C9	H26	1.091090
C10	C14	1.522967
C10	H28	1.094290
C10	H29	1.089242
C11	H32	1.090978
C11	H30	1.090289
C11	H31	1.087754
C12	H34	1.090945
C12	H33	1.090268
C12	H35	1.087773
C13	H37	1.091882
C13	H36	1.090466
C13	H38	1.087684
C14	C16	1.530448
C14	H40	1.093994
C14	H39	1.092606
C16	C17	1.501759
C16	H42	1.093461
C16	H41	1.092904
C17	C21	1.393224
C17	C20	1.391746
C18	C22	1.360562
C18	H43	1.077170
C19	H44	1.078313
C20	C23	1.387629
C20	H45	1.083520
C21	C24	1.386229
C21	H46	1.083899
C22	H47	1.078755
C23	C25	1.385150
C23	H48	1.081735
C24	C25	1.386061
C24	H49	1.081766

Solvation input


CPCM Dielectric	-0.03105650Eh
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	-1513.52130394	Eh
Nuclear Repulsion	2400.19388720	Eh
Electronic Energy	-3913.71519114	Eh
One Electron Energy	-6836.95307579	Eh
Two Electron Energy	2923.23788465	Eh
Potential Energy	-3021.68025951	Eh
Kinetic Energy	1508.15895558	Eh
Virial Ratio	2.00355556
Dispersion correction	-0.028930430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.45681	-30.33115	1.12566
y	1.31761	0.37922	1.69682
z	3.90427	-4.78364	-0.87937
μ [Debye]			5.63776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52130394	Eh
Final Single Point Energy	-1513.55023437
CPCM Dielectric	-0.0310565	Eh
Nuclear Repulsion	2400.1938872	Eh
Dispersion correction	-0.028930430	Eh

Report data

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