fenbuconazole_CONF15_water

Title:	fenbuconazole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466508
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF15_water
Cl	3.856781	-2.088499	-2.980902
N	-2.293584	2.292594	1.479796
N	-2.205876	2.929791	0.306635
N	-4.312803	2.849177	0.845031
N	-2.862917	-1.238978	2.120514
C	-0.801921	0.294382	1.629025
C	0.370328	-0.219824	2.499032
C	-1.164428	1.697188	2.171056
C	-0.496773	0.376328	0.138454
C	0.848617	-1.643735	2.212758
C	1.613029	-1.801544	0.928520
C	-1.953118	-0.576011	1.879039
C	0.653220	1.046830	-0.274923
C	-1.354603	-0.143391	-0.823041
C	1.058007	-2.454657	-0.165634
C	2.891861	-1.265262	0.798497
C	0.947200	1.173332	-1.622648
C	-1.061340	-0.012487	-2.174600
C	-3.585185	2.252122	1.774110
C	0.090749	0.641950	-2.579082
C	1.739845	-2.550081	-1.370038
C	3.591578	-1.350691	-0.394724
C	-3.430355	3.258821	-0.052755
C	3.001763	-1.988950	-1.474831
H	0.045963	-0.167363	3.540582
H	1.198870	0.484358	2.403668
H	-1.439198	1.647912	3.222886
H	-0.309631	2.365193	2.074030
H	0.004015	-2.336263	2.234032
H	1.491181	-1.928176	3.048729
H	1.332527	1.473894	0.452104
H	-2.259724	-0.664030	-0.537178
H	-1.315234	3.093929	-0.156557
H	3.350946	-0.758048	1.639017
H	1.848688	1.689643	-1.925295
H	-1.738678	-0.427466	-2.908999
H	-3.953281	1.794347	2.678676
H	0.321475	0.742047	-3.631405
H	1.286962	-3.052321	-2.214200
H	4.580810	-0.921306	-0.479246
H	-3.638227	3.796113	-0.963832
H	0.067097	-2.885083	-0.087385

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.734709
N2	C8	1.451669
N2	C19	1.325327
N2	N3	1.337916
N3	C23	1.317866
N3	H33	1.017217
N4	C23	1.323836
N4	C19	1.322532
N5	C12	1.151334
C6	C12	1.464700
C6	C9	1.523690
C6	C8	1.546956
C6	C7	1.547736
C7	H26	1.091535
C7	C10	1.529129
C7	H25	1.092150
C8	H27	1.088243
C8	H28	1.089184
C9	C14	1.389407
C9	C13	1.393893
C10	C11	1.502830
C10	H30	1.092082
C10	H29	1.092429
C11	C15	1.389885
C11	C16	1.392809
C13	H31	1.082779
C13	C17	1.385204
C14	C18	1.389191
C14	H32	1.082602
C15	H42	1.083186
C15	C21	1.387299
C16	C22	1.385885
C16	H34	1.083743
C17	H35	1.082060
C17	C20	1.389475
C18	H36	1.081821
C18	C20	1.385353
C19	H37	1.078560
C20	H38	1.081960
C21	C24	1.385022
C21	H39	1.081646
C22	H40	1.081709
C22	C24	1.386322
C23	H41	1.077940

Solvation input


CPCM Dielectric	-0.13584165Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1413.97584677	Eh
Nuclear Repulsion	2180.10583061	Eh
Electronic Energy	-3594.08167738	Eh
One Electron Energy	-6236.67147390	Eh
Two Electron Energy	2642.58979652	Eh
Potential Energy	-2822.99684801	Eh
Kinetic Energy	1409.02100124	Eh
Virial Ratio	2.00351652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.86349	2.94346	-1.92003
y	7.17013	-1.32414	5.84599
z	11.59636	-9.25260	2.34376
μ [Debye]			16.73641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97584677	Eh
Dispersion correction	-0.0281466	Eh
Final Single Point Energy	-1414.00399336	Eh
CPCM Dielectric	-0.13584165	Eh
Nuclear Repulsion	2180.10583061	Eh

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