fenbuconazole_CONF2_water

Title:	fenbuconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437641
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_CONF2_water
Cl	4.936931	0.932100	-0.092751
N	-3.466321	0.516310	0.200640
N	-3.274248	1.822390	0.407592
N	-4.401459	1.490251	-1.503772
N	-2.134240	-2.610754	-1.515736
C	-1.518037	-1.019018	0.465712
C	-0.883736	-1.905433	1.563845
C	-2.853285	-0.476194	1.043148
C	-0.659847	0.147124	-0.009864
C	0.340885	-2.731782	1.164948
C	1.552375	-1.903930	0.843095
C	-1.847582	-1.896356	-0.658911
C	-0.609564	0.510193	-1.350302
C	0.029485	0.919164	0.919477
C	1.902402	-1.622058	-0.472524
C	2.306834	-1.333937	1.864388
C	0.140680	1.603661	-1.759397
C	0.788370	2.002718	0.511038
C	-4.128380	0.337189	-0.945525
C	0.851084	2.348198	-0.832095
C	2.944730	-0.758650	-0.770878
C	3.356955	-0.472950	1.588195
C	-3.854218	2.358924	-0.632501
C	3.655552	-0.180721	0.267287
H	-1.657214	-2.592996	1.912996
H	-0.641925	-1.269886	2.417053
H	-3.555016	-1.292608	1.207869
H	-2.650437	-0.012243	2.005650
H	0.095536	-3.386406	0.326011
H	0.558352	-3.391026	2.007021
H	-1.141799	-0.060134	-2.101500
H	-0.007395	0.677889	1.973910
H	1.339697	-2.062875	-1.286912
H	2.062196	-1.545102	2.898849
H	0.171888	1.865095	-2.809149
H	1.336619	2.576247	1.246768
H	-4.409430	-0.634180	-1.320718
H	1.448067	3.192560	-1.150543
H	3.187256	-0.533307	-1.800474
H	3.924552	-0.027449	2.393890
H	-3.890566	3.428613	-0.766636

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	1.734915
N2	N3	1.336251
N2	C19	1.335702
N2	C8	1.438992
N3	C23	1.306150
N4	C23	1.346543
N4	C19	1.309872
N5	C12	1.151819
C6	C8	1.552732
C6	C12	1.463933
C6	C7	1.547244
C6	C9	1.523991
C7	H26	1.091035
C7	H25	1.092208
C7	C10	1.530251
C8	H28	1.087570
C8	H27	1.089078
C9	C14	1.391006
C9	C13	1.389648
C10	C11	1.502210
C10	H30	1.091321
C10	H29	1.092037
C11	C16	1.391812
C11	C15	1.390260
C13	H31	1.082980
C13	C17	1.387767
C14	C18	1.384492
C14	H32	1.082314
C15	C21	1.385978
C15	H33	1.083598
C16	C22	1.385762
C16	H34	1.083766
C17	C20	1.385243
C17	H35	1.082267
C18	H36	1.082040
C18	C20	1.388271
C19	H37	1.078572
C20	H38	1.082010
C21	H39	1.081511
C21	C24	1.384578
C22	C24	1.385408
C22	H40	1.081565
C23	H41	1.078679

Solvation input


CPCM Dielectric	-0.03719225Eh
Parameters:
Epsilon	78.3550
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	-1413.53000024	Eh
Nuclear Repulsion	2180.92187971	Eh
Electronic Energy	-3594.45187996	Eh
One Electron Energy	-6261.72043748	Eh
Two Electron Energy	2667.26855752	Eh
Potential Energy	-2822.31085715	Eh
Kinetic Energy	1408.78085690	Eh
Virial Ratio	2.00337110
Dispersion correction	-0.028181533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.44007	10.58614	0.14607
y	-5.82816	4.99046	-0.83770
z	6.65933	-4.14926	2.51006
μ [Debye]			6.73623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53000024	Eh
Final Single Point Energy	-1413.55818178
CPCM Dielectric	-0.03719225	Eh
Nuclear Repulsion	2180.92187971	Eh
Dispersion correction	-0.028181533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License