oxpoconazole_CONF184_water

Title:	oxpoconazole_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435696
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_CONF184_water
Cl	-4.919261	1.462520	-2.448774
O	1.986016	1.563936	-0.313794
O	1.911668	-1.587562	2.373778
N	1.921932	-0.605277	0.324480
N	1.785992	-2.930943	0.549906
N	0.891391	-4.697942	-0.409480
C	1.833191	0.789120	0.853932
C	2.222559	-0.588413	-1.132025
C	2.777869	0.831063	-1.217096
C	0.437200	1.051343	1.412444
C	2.953110	1.122985	1.834557
C	3.283230	-1.580770	-1.583560
C	0.964901	-0.701034	-1.989553
C	0.171391	2.502661	1.793092
C	1.884973	-1.644685	1.159911
C	-1.291870	2.731905	2.187958
C	-2.241757	2.435817	1.061581
C	2.698934	-3.946618	0.687548
C	0.712953	-3.444053	-0.105125
C	-3.013736	1.278132	1.049475
C	-2.326608	3.292170	-0.034527
C	2.134128	-5.018506	0.071150
C	-3.840884	0.970304	-0.021818
C	-3.146483	3.004314	-1.114230
C	-3.896301	1.838176	-1.098911
H	3.839421	0.855332	-0.941809
H	2.673502	1.260594	-2.212317
H	0.274521	0.416873	2.285561
H	-0.284002	0.734928	0.654524
H	3.926927	0.808191	1.458553
H	2.800886	0.663739	2.806359
H	2.988219	2.202466	1.979232
H	4.122257	-1.629772	-0.889371
H	3.674241	-1.245477	-2.545693
H	2.895480	-2.585758	-1.737425
H	0.527659	-1.696404	-1.952723
H	0.200282	0.016070	-1.691339
H	1.218859	-0.503546	-3.031431
H	0.802408	2.797728	2.634339
H	0.422701	3.168729	0.964234
H	-1.407854	3.770593	2.505268
H	-1.538723	2.111254	3.052511
H	3.650385	-3.805001	1.171521
H	-0.184199	-2.872558	-0.279686
H	-2.970052	0.594103	1.888363
H	-1.740685	4.203513	-0.053179
H	2.555550	-6.002632	-0.054817
H	-4.428717	0.062487	-0.012525
H	-3.197403	3.681581	-1.955957

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	1.734847
O2	C7	1.409709
O2	C9	1.407156
O3	C15	1.215503
N4	C7	1.494168
N4	C8	1.487302
N4	C15	1.334046
N5	C15	1.427012
N5	C18	1.372590
N5	C19	1.357851
N6	C22	1.370460
N6	C19	1.302578
C7	C11	1.525552
C7	C10	1.526266
C8	C9	1.526604
C8	C12	1.521078
C8	C13	1.526349
C9	H27	1.088969
C9	H26	1.096934
C10	H29	1.093020
C10	H28	1.091490
C10	C14	1.523769
C11	H32	1.089698
C11	H30	1.090318
C11	H31	1.085577
C12	H34	1.091334
C12	H33	1.090076
C12	H35	1.088129
C13	H38	1.090415
C13	H37	1.089868
C13	H36	1.087795
C14	C16	1.532842
C14	H39	1.092220
C14	H40	1.092616
C16	C17	1.502890
C16	H41	1.092250
C16	H42	1.092518
C17	C21	1.393554
C17	C20	1.391522
C18	C22	1.359373
C18	H43	1.076821
C19	H44	1.077942
C20	H45	1.083299
C20	C23	1.388020
C21	H46	1.083605
C21	C24	1.385935
C22	H47	1.077946
C23	C25	1.384342
C23	H48	1.081557
C24	C25	1.386485
C24	H49	1.081567

Solvation input


CPCM Dielectric	-0.03700057Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51131205	Eh
Nuclear Repulsion	2423.73510530	Eh
Electronic Energy	-3937.24641735	Eh
One Electron Energy	-6884.56778378	Eh
Two Electron Energy	2947.32136643	Eh
Potential Energy	-3021.68655760	Eh
Kinetic Energy	1508.17524555	Eh
Virial Ratio	2.00353809
Dispersion correction	-0.028819927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.15000	-24.23731	1.91269
y	4.42786	-2.58518	1.84268
z	6.96270	-7.39114	-0.42844
μ [Debye]			6.83805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51131205	Eh
Final Single Point Energy	-1513.54013198
CPCM Dielectric	-0.03700057	Eh
Nuclear Repulsion	2423.7351053	Eh
Dispersion correction	-0.028819927	Eh

Report data

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