fenbuconazole_CONF7_water

Title:	fenbuconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437628
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_CONF7_water
Cl	5.405000	-0.053080	-0.087395
N	-3.819728	0.796895	0.213948
N	-4.189290	1.015844	1.480828
N	-5.810753	-0.062798	0.365360
N	-2.350909	-2.200427	-0.873135
C	-1.410940	0.095829	-0.049535
C	-1.120812	-0.062836	1.461036
C	-2.521549	1.156301	-0.294346
C	-0.209992	0.537916	-0.883574
C	-0.165266	-1.189987	1.863925
C	1.256552	-0.985678	1.425831
C	-1.916974	-1.190365	-0.530075
C	0.626361	1.544284	-0.409276
C	0.041466	-0.003974	-2.139328
C	2.088069	-0.112627	2.120565
C	1.754714	-1.603669	0.283993
C	1.719861	1.959926	-1.152079
C	1.131673	0.418079	-2.886924
C	-4.794047	0.150078	-0.431258
C	1.982858	1.392375	-2.390592
C	3.368720	0.170889	1.672656
C	3.028968	-1.328548	-0.185495
C	-5.382971	0.484951	1.518713
C	3.821409	-0.431667	0.510585
H	-2.068530	-0.241061	1.968843
H	-0.755319	0.892328	1.842185
H	-2.213468	2.094831	0.163287
H	-2.623102	1.327243	-1.364754
H	-0.541044	-2.147177	1.494302
H	-0.205035	-1.253037	2.953243
H	0.448399	2.002459	0.554389
H	-0.599649	-0.775169	-2.547545
H	1.728280	0.372313	3.020495
H	1.132635	-2.297990	-0.267869
H	2.372570	2.725342	-0.754225
H	1.317083	-0.026090	-3.856011
H	-4.726660	-0.122365	-1.472628
H	2.842762	1.710789	-2.964785
H	3.998788	0.859962	2.218555
H	3.390734	-1.800884	-1.088327
H	-5.976405	0.498787	2.419120

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	1.734551
N2	C19	1.335650
N2	N3	1.337722
N2	C8	1.439724
N3	C23	1.306965
N4	C19	1.309048
N4	C23	1.346570
N5	C12	1.151614
C6	C12	1.463313
C6	C7	1.546342
C6	C9	1.527527
C6	C8	1.554987
C7	C10	1.531619
C7	H25	1.089863
C7	H26	1.091420
C8	H27	1.088660
C8	H28	1.088718
C9	C13	1.391841
C9	C14	1.390609
C10	C11	1.501744
C10	H29	1.092723
C10	H30	1.091866
C11	C15	1.391508
C11	C16	1.390637
C13	H31	1.081779
C13	C17	1.385733
C14	C18	1.387653
C14	H32	1.082779
C15	C21	1.386027
C15	H33	1.083738
C16	C22	1.385581
C16	H34	1.083335
C17	H35	1.081748
C17	C20	1.387514
C18	C20	1.385682
C18	H36	1.082032
C19	H37	1.078526
C20	H38	1.081906
C21	H39	1.081579
C21	C24	1.385067
C22	H40	1.081241
C22	C24	1.384516
C23	H41	1.078466

Solvation input


CPCM Dielectric	-0.03463728Eh
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	-1413.53025155	Eh
Nuclear Repulsion	2132.72164110	Eh
Electronic Energy	-3546.25189265	Eh
One Electron Energy	-6164.75516034	Eh
Two Electron Energy	2618.50326770	Eh
Potential Energy	-2822.30409991	Eh
Kinetic Energy	1408.77384837	Eh
Virial Ratio	2.00337627
Dispersion correction	-0.026709941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.76557	10.85801	1.09244
y	3.31907	-1.49061	1.82847
z	1.86807	-1.91395	-0.04588
μ [Debye]			5.41517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53025155	Eh
Final Single Point Energy	-1413.55696149
CPCM Dielectric	-0.03463728	Eh
Nuclear Repulsion	2132.7216411	Eh
Dispersion correction	-0.026709941	Eh

Report data

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