oxpoconazole_CONF77_octanol

Title:	oxpoconazole_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435726
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_CONF77_octanol
Cl	-5.558110	0.137320	1.042115
O	3.177895	1.668853	0.468877
O	0.154056	-1.007475	1.332918
N	2.036711	-0.264531	0.303980
N	1.039275	-2.299905	-0.307671
N	0.571682	-3.586955	-2.031070
C	2.020966	1.061064	0.986638
C	3.346584	-0.496126	-0.362399
C	4.130862	0.655249	0.275988
C	0.816550	1.912698	0.598565
C	2.134116	0.931049	2.504179
C	4.000049	-1.823933	-0.007003
C	3.296198	-0.299517	-1.874100
C	0.580188	2.070632	-0.896018
C	1.044682	-1.134358	0.520563
C	-0.685808	2.874410	-1.207219
C	-1.930078	2.223616	-0.670414
C	1.049637	-3.591518	0.158675
C	0.722483	-2.358940	-1.629557
C	-2.609460	2.751006	0.423026
C	-2.406017	1.037997	-1.227417
C	0.784564	-4.367043	-0.926700
C	-3.726058	2.121038	0.955231
C	-3.517445	0.391841	-0.710885
C	-4.168884	0.940884	0.382957
H	4.590694	0.342238	1.222274
H	4.922221	1.028519	-0.374085
H	0.964577	2.898040	1.052243
H	-0.069593	1.495718	1.077660
H	2.971668	0.298083	2.800891
H	1.232348	0.516289	2.946456
H	2.291930	1.921039	2.934479
H	3.590647	-2.665944	-0.561999
H	3.927978	-2.040525	1.059796
H	5.061269	-1.768351	-0.257740
H	2.751734	-1.092877	-2.381191
H	2.845591	0.654755	-2.146621
H	4.311966	-0.312649	-2.272306
H	1.431483	2.568933	-1.364368
H	0.495583	1.091050	-1.375070
H	-0.766877	2.988105	-2.291273
H	-0.590778	3.882995	-0.797076
H	1.264264	-3.832215	1.186329
H	0.585398	-1.474366	-2.231762
H	-2.263149	3.671291	0.878196
H	-1.902414	0.602035	-2.082629
H	0.736624	-5.443744	-0.971617
H	-4.237329	2.548030	1.807676
H	-3.868790	-0.528548	-1.157758

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	1.734979
O2	C7	1.405692
O2	C9	1.404545
O3	C15	1.212120
N4	C7	1.491131
N4	C15	1.337022
N4	C8	1.487772
N5	C15	1.429860
N5	C18	1.373263
N5	C19	1.360597
N6	C19	1.300759
N6	C22	1.368755
C7	C11	1.527297
C7	C10	1.525287
C8	C13	1.525265
C8	C12	1.521971
C8	C9	1.532415
C9	H27	1.090034
C9	H26	1.097670
C10	H28	1.094822
C10	H29	1.090254
C10	C14	1.521377
C11	H32	1.090937
C11	H31	1.086656
C11	H30	1.090952
C12	H35	1.091855
C12	H34	1.090947
C12	H33	1.088399
C13	H36	1.087659
C13	H38	1.091112
C13	H37	1.089931
C14	H40	1.093723
C14	C16	1.531552
C14	H39	1.091952
C16	H42	1.092928
C16	H41	1.093010
C16	C17	1.503296
C17	C20	1.391155
C17	C21	1.393723
C18	H43	1.077067
C18	C22	1.360052
C19	H44	1.078849
C20	H45	1.083529
C20	C23	1.388126
C21	H46	1.084005
C21	C24	1.385495
C22	H47	1.078703
C23	H48	1.081842
C23	C25	1.384325
C24	C25	1.386474
C24	H49	1.081783

Solvation input


CPCM Dielectric	-0.03173373Eh
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	-1513.52157899	Eh
Nuclear Repulsion	2468.55056748	Eh
Electronic Energy	-3982.07214647	Eh
One Electron Energy	-6974.63773358	Eh
Two Electron Energy	2992.56558711	Eh
Potential Energy	-3021.68174008	Eh
Kinetic Energy	1508.16016108	Eh
Virial Ratio	2.00355494
Dispersion correction	-0.030476078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.13880	-33.05910	3.07970
y	6.94626	-5.67344	1.27282
z	-4.56358	4.66800	0.10441
μ [Debye]			8.47435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52157899	Eh
Final Single Point Energy	-1513.55205507
CPCM Dielectric	-0.03173373	Eh
Nuclear Repulsion	2468.55056748	Eh
Dispersion correction	-0.030476078	Eh

Report data

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