fenbuconazole_CONF13_octanol

Title:	fenbuconazole_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437673
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF13_octanol
Cl	4.729542	0.190900	-1.478229
N	-3.453431	0.616442	0.304758
N	-4.171564	0.038535	-0.661231
N	-4.079113	2.253146	-0.973012
N	-1.857385	-2.463323	-1.054099
C	-1.420380	-0.719960	0.842955
C	-0.800194	-1.504104	2.027395
C	-2.792492	-0.170166	1.309808
C	-0.536858	0.431682	0.373527
C	0.345341	-2.458538	1.681051
C	1.480887	-1.840164	0.912642
C	-1.663363	-1.673444	-0.241535
C	-0.204486	1.432664	1.284605
C	-0.065142	0.533852	-0.927937
C	1.773516	-2.249899	-0.382707
C	2.244074	-0.815271	1.467339
C	0.594228	2.498830	0.906493
C	0.745554	1.595795	-1.304869
C	-3.400656	1.937116	0.101424
C	1.079873	2.581163	-0.391044
C	2.779239	-1.643192	-1.122664
C	3.244899	-0.191429	0.744077
C	-4.526677	1.055337	-1.401862
C	3.498160	-0.608031	-0.553928
H	-1.589080	-2.092170	2.502670
H	-0.475695	-0.775317	2.771678
H	-3.452195	-0.988504	1.594111
H	-2.643355	0.449518	2.192622
H	-0.046970	-3.311927	1.124377
H	0.713944	-2.864846	2.626624
H	-0.556885	1.390179	2.308469
H	-0.307657	-0.221253	-1.664261
H	1.197198	-3.045510	-0.839256
H	2.046951	-0.479073	2.478261
H	0.843676	3.262860	1.631608
H	1.117880	1.644807	-2.319732
H	-2.874264	2.614204	0.755653
H	1.714481	3.406793	-0.685704
H	2.984602	-1.969313	-2.133478
H	3.814070	0.615730	1.184839
H	-5.138718	0.931863	-2.281703

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	C24	1.734625
N2	C19	1.337277
N2	C8	1.437261
N2	N3	1.335225
N3	C23	1.307106
N4	C19	1.309424
N4	C23	1.348693
N5	C12	1.149702
C6	C9	1.525534
C6	C8	1.550134
C6	C12	1.464340
C6	C7	1.549971
C7	H26	1.091049
C7	H25	1.092726
C7	C10	1.530735
C8	H27	1.088905
C8	H28	1.088858
C9	C14	1.388079
C9	C13	1.393736
C10	C11	1.504096
C10	H30	1.093189
C10	H29	1.091818
C11	C16	1.393036
C11	C15	1.389764
C13	H31	1.083645
C13	C17	1.384783
C14	C18	1.388175
C14	H32	1.082206
C15	C21	1.388203
C15	H33	1.083317
C16	H34	1.083444
C16	C22	1.383451
C17	C20	1.387888
C17	H35	1.082478
C18	C20	1.384845
C18	H36	1.082116
C19	H37	1.078681
C20	H38	1.082228
C21	C24	1.382703
C21	H39	1.081792
C22	H40	1.081542
C22	C24	1.386548
C23	H41	1.078870

Solvation input


CPCM Dielectric	-0.03572361Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.53930577	Eh
Nuclear Repulsion	2180.96276453	Eh
Electronic Energy	-3594.50207030	Eh
One Electron Energy	-6261.85953161	Eh
Two Electron Energy	2667.35746131	Eh
Potential Energy	-2822.30167536	Eh
Kinetic Energy	1408.76236959	Eh
Virial Ratio	2.00339087
Dispersion correction	-0.027966841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.06624	9.69673	0.63049
y	-1.15603	1.69493	0.53890
z	12.97854	-9.70862	3.26992
μ [Debye]			8.57467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53930577	Eh
Final Single Point Energy	-1413.56727261
CPCM Dielectric	-0.03572361	Eh
Nuclear Repulsion	2180.96276453	Eh
Dispersion correction	-0.027966841	Eh

Report data

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