fenbuconazole_CONF6_water

Title:	fenbuconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209192
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF6_water
Cl	5.172862	-0.974010	-0.760313
N	-3.830353	0.656005	0.175589
N	-4.294253	0.801444	1.421812
N	-5.730185	-0.399492	0.185677
N	-1.969528	-2.065359	-1.004712
C	-1.343324	0.251980	0.026604
C	-1.111847	0.052851	1.544211
C	-2.559333	1.184934	-0.244577
C	-0.133929	0.881898	-0.662160
C	-0.201558	-1.111187	1.938879
C	1.162535	-1.108090	1.306966
C	-1.665480	-1.046081	-0.564033
C	0.578237	0.241037	-1.668052
C	0.271435	2.152757	-0.260364
C	2.045850	-0.053415	1.525801
C	1.563791	-2.139927	0.467439
C	1.687240	0.844992	-2.243082
C	1.369808	2.762321	-0.844739
C	-4.695681	-0.063918	-0.543002
C	2.087460	2.106918	-1.835188
C	3.278529	-0.007261	0.900862
C	2.800318	-2.117829	-0.163267
C	-5.428886	0.155289	1.375038
C	3.641024	-1.041780	0.051887
H	-2.072954	-0.108198	2.032793
H	-0.724284	0.992859	1.940880
H	-2.402751	2.133155	0.265049
H	-2.620655	1.389744	-1.312024
H	-0.701937	-2.056136	1.717475
H	-0.104375	-1.075290	3.026606
H	0.292428	-0.746643	-2.004000
H	-0.255130	2.678773	0.526211
H	1.763970	0.760916	2.181500
H	0.897398	-2.973581	0.282316
H	2.240810	0.319900	-3.009829
H	1.668884	3.748604	-0.516826
H	-4.540944	-0.299154	-1.584029
H	2.952929	2.576498	-2.283744
H	3.943685	0.828568	1.066892
H	3.092390	-2.924434	-0.821629
H	-6.072533	0.085613	2.237288

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	1.735163
N2	C8	1.439374
N2	N3	1.337695
N2	C19	1.335460
N3	C23	1.306559
N4	C23	1.346530
N4	C19	1.309115
N5	C12	1.151334
C6	C8	1.556477
C6	C7	1.548020
C6	C9	1.527687
C6	C12	1.462053
C7	C10	1.529501
C7	H26	1.091406
C7	H25	1.090127
C8	H28	1.088646
C8	H27	1.087823
C9	C14	1.393141
C9	C13	1.389137
C10	C11	1.503354
C10	H30	1.092650
C10	H29	1.091937
C11	C15	1.393009
C11	C16	1.389424
C13	C17	1.387555
C13	H31	1.081693
C14	C18	1.385455
C14	H32	1.082896
C15	C21	1.382815
C15	H33	1.082835
C16	C22	1.388264
C16	H34	1.083203
C17	C20	1.385284
C17	H35	1.081694
C18	C20	1.387648
C18	H36	1.081539
C19	H37	1.078433
C20	H38	1.082009
C21	C24	1.386503
C21	H39	1.081022
C22	C24	1.382375
C22	H40	1.081369
C23	H41	1.078245

Solvation input


CPCM Dielectric	-0.03432231Eh
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	-1413.53047901	Eh
Nuclear Repulsion	2141.68297604	Eh
Electronic Energy	-3555.21345504	Eh
One Electron Energy	-6182.83549014	Eh
Two Electron Energy	2627.62203509	Eh
Potential Energy	-2822.31177296	Eh
Kinetic Energy	1408.78129395	Eh
Virial Ratio	2.00337113
Dispersion correction	-0.026899393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47811	10.41561	0.93749
y	7.16771	-4.98479	2.18292
z	5.01446	-4.63397	0.38049
μ [Debye]			6.11555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53047901	Eh
Final Single Point Energy	-1413.5573784
CPCM Dielectric	-0.03432231	Eh
Nuclear Repulsion	2141.68297604	Eh
Dispersion correction	-0.026899393	Eh

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