oxpoconazole_CONF360_octanol

Title:	oxpoconazole_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212039
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_CONF360_octanol
Cl	-5.478773	4.340188	1.378822
O	1.697968	1.175881	0.927015
O	0.561380	-2.778340	0.516010
N	1.909474	-0.975571	0.241297
N	2.514752	-3.085331	-0.601143
N	3.261839	-4.424821	-2.177396
C	1.044112	-0.068361	1.045264
C	3.090788	-0.247572	-0.284139
C	2.537924	1.172800	-0.199099
C	-0.394506	0.033652	0.523221
C	1.049430	-0.446394	2.519254
C	4.301105	-0.395151	0.634018
C	3.459446	-0.555133	-1.728278
C	-0.562572	0.350006	-0.956580
C	1.579622	-2.262746	0.106678
C	-2.024693	0.265775	-1.407931
C	-2.911030	1.269366	-0.725274
C	3.650779	-3.672181	-0.102024
C	2.316783	-3.593581	-1.844748
C	-3.750266	0.903929	0.323188
C	-2.887069	2.609098	-1.108456
C	4.095601	-4.489996	-1.095919
C	-4.541683	1.838381	0.976588
C	-3.670181	3.558083	-0.470267
C	-4.493163	3.161967	0.572804
H	3.328989	1.909405	-0.051112
H	1.998949	1.438582	-1.116109
H	-0.870483	0.816033	1.121218
H	-0.925558	-0.887923	0.761097
H	0.536116	-1.388606	2.697659
H	0.534681	0.323056	3.096206
H	2.067529	-0.531055	2.900361
H	4.078949	-0.086675	1.655818
H	5.115588	0.232045	0.268771
H	4.672382	-1.417617	0.661373
H	4.060181	-1.455839	-1.838597
H	2.579704	-0.631229	-2.367880
H	4.064634	0.270395	-2.108274
H	-0.182599	1.349785	-1.181181
H	0.015204	-0.347720	-1.569136
H	-2.400454	-0.744223	-1.225962
H	-2.064026	0.420692	-2.488860
H	4.009759	-3.489325	0.896182
H	1.477986	-3.301852	-2.458015
H	-3.795527	-0.130800	0.641208
H	-2.249066	2.924513	-1.925879
H	4.968111	-5.124312	-1.083221
H	-5.187357	1.531859	1.788638
H	-3.639375	4.592141	-0.786641

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	1.734732
O2	C7	1.410549
O2	C9	1.404873
O3	C15	1.212521
N4	C7	1.489377
N4	C8	1.483768
N4	C15	1.335569
N5	C15	1.432524
N5	C18	1.372614
N5	C19	1.357963
N6	C22	1.367114
N6	C19	1.301824
C7	C10	1.533805
C7	C11	1.521704
C8	C9	1.526547
C8	C12	1.526322
C8	C13	1.521854
C9	H27	1.096377
C9	H26	1.090995
C10	C14	1.522543
C10	H28	1.093743
C10	H29	1.089909
C11	H31	1.090822
C11	H32	1.090383
C11	H30	1.087696
C12	H34	1.090946
C12	H33	1.090223
C12	H35	1.088132
C13	H38	1.091854
C13	H37	1.090334
C13	H36	1.088267
C14	C16	1.532518
C14	H40	1.093559
C14	H39	1.092878
C16	C17	1.502933
C16	H41	1.092888
C16	H42	1.092682
C17	C21	1.393659
C17	C20	1.391810
C18	C22	1.361806
C18	H43	1.076438
C19	H44	1.079251
C20	C23	1.387974
C20	H45	1.083443
C21	C24	1.386046
C21	H46	1.083843
C22	H47	1.078792
C23	C25	1.384657
C23	H48	1.081793
C24	C25	1.386436
C24	H49	1.081812

Solvation input


CPCM Dielectric	-0.03226671Eh
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	-1513.52098644	Eh
Nuclear Repulsion	2383.71191528	Eh
Electronic Energy	-3897.23290172	Eh
One Electron Energy	-6804.15592472	Eh
Two Electron Energy	2906.92302300	Eh
Potential Energy	-3021.67586166	Eh
Kinetic Energy	1508.15487522	Eh
Virial Ratio	2.00355806
Dispersion correction	-0.029158397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56560	-26.94852	1.61708
y	-9.32329	10.68957	1.36628
z	-4.97389	4.92134	-0.05255
μ [Debye]			5.38263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52098644	Eh
Final Single Point Energy	-1513.55014484
CPCM Dielectric	-0.03226671	Eh
Nuclear Repulsion	2383.71191528	Eh
Dispersion correction	-0.029158397	Eh

Report data

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