oxpoconazole_CONF253_octanol

Title:	oxpoconazole_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435779
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_CONF253_octanol
Cl	-6.057958	0.662724	0.172996
O	2.924021	1.385449	0.769899
O	0.048377	-1.577116	0.629503
N	2.052341	-0.609733	0.188711
N	1.624516	-2.840670	-0.409071
N	2.442992	-4.880428	-0.519437
C	1.720225	0.668044	0.886745
C	3.343841	-0.487772	-0.535952
C	3.507356	1.032758	-0.457541
C	0.576333	1.397844	0.168394
C	1.457943	0.467425	2.369308
C	4.490319	-1.164667	0.208471
C	3.300770	-0.921582	-1.994062
C	0.310016	2.799771	0.702755
C	1.174091	-1.614747	0.179779
C	-0.768094	3.533388	-0.101909
C	-2.103847	2.845672	-0.056030
C	1.099320	-3.407947	-1.543698
C	2.407379	-3.783312	0.179916
C	-2.563986	2.082196	-1.124834
C	-2.900233	2.920897	1.085199
C	1.638319	-4.655844	-1.602813
C	-3.775677	1.408242	-1.065327
C	-4.114125	2.256542	1.165168
C	-4.541655	1.500767	0.084353
H	4.554055	1.336701	-0.454980
H	3.013036	1.528824	-1.302737
H	-0.327948	0.796415	0.253599
H	0.800870	1.458037	-0.901646
H	1.516876	1.425306	2.886472
H	2.204315	-0.193467	2.811200
H	0.471065	0.052227	2.557342
H	5.437159	-0.907831	-0.268731
H	4.413079	-2.249567	0.188904
H	4.543026	-0.843878	1.249396
H	2.400395	-0.566637	-2.496846
H	4.157156	-0.483912	-2.511102
H	3.372905	-1.999269	-2.125045
H	-0.000503	2.756668	1.750403
H	1.224214	3.396699	0.673597
H	-0.440239	3.633634	-1.139867
H	-0.864561	4.548443	0.291180
H	0.427888	-2.877843	-2.198047
H	2.896125	-3.616065	1.126992
H	-1.969268	2.006027	-2.027293
H	-2.572741	3.510782	1.933354
H	1.488352	-5.402650	-2.366721
H	-4.112811	0.819577	-1.907947
H	-4.717681	2.330277	2.059916

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	1.734747
O2	C7	1.406218
O2	C9	1.404023
O3	C15	1.212807
N4	C7	1.493408
N4	C8	1.485928
N4	C15	1.334712
N5	C19	1.359542
N5	C18	1.372958
N5	C15	1.432660
N6	C22	1.368079
N6	C19	1.301548
C7	C11	1.518892
C7	C10	1.535293
C8	C9	1.531306
C8	C13	1.521884
C8	C12	1.525373
C9	H26	1.089939
C9	H27	1.097629
C10	H28	1.089358
C10	H29	1.095000
C10	C14	1.523767
C11	H30	1.090169
C11	H31	1.090467
C11	H32	1.087048
C12	H33	1.090959
C12	H34	1.087822
C12	H35	1.090508
C13	H38	1.088012
C13	H36	1.090620
C13	H37	1.091917
C14	H40	1.092214
C14	H39	1.093548
C14	C16	1.532318
C16	H42	1.092777
C16	H41	1.093113
C16	C17	1.503095
C17	C20	1.391749
C17	C21	1.393662
C18	H43	1.077035
C18	C22	1.360611
C19	H44	1.078794
C20	H45	1.083477
C20	C23	1.387786
C21	H46	1.083781
C21	C24	1.386108
C22	H47	1.078779
C23	C25	1.384575
C23	H48	1.081755
C24	H49	1.081800
C24	C25	1.386412

Solvation input


CPCM Dielectric	-0.03336768Eh
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	-1513.52246099	Eh
Nuclear Repulsion	2396.53229099	Eh
Electronic Energy	-3910.05475197	Eh
One Electron Energy	-6830.24395798	Eh
Two Electron Energy	2920.18920600	Eh
Potential Energy	-3021.67759874	Eh
Kinetic Energy	1508.15513775	Eh
Virial Ratio	2.00355887
Dispersion correction	-0.028474347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.52739	-32.47039	2.05700
y	9.05612	-6.54057	2.51555
z	-1.94432	0.97094	-0.97339
μ [Debye]			8.62217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52246099	Eh
Final Single Point Energy	-1513.55093533
CPCM Dielectric	-0.03336768	Eh
Nuclear Repulsion	2396.53229099	Eh
Dispersion correction	-0.028474347	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License