fenbuconazole_CONF44_water

Title:	fenbuconazole_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466513
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_CONF44_water
Cl	5.787613	-3.715264	-1.357935
N	-1.820715	3.265744	0.320121
N	-2.093724	3.803886	1.514922
N	-3.893355	3.971883	0.302539
N	-0.668873	1.099959	3.117205
C	-0.676582	1.062496	0.501418
C	0.630651	0.359620	0.065145
C	-0.603518	2.533762	0.025066
C	-1.917636	0.383780	-0.063084
C	0.693412	-1.102995	0.497427
C	1.963894	-1.757365	0.037165
C	-0.699733	1.068531	1.966648
C	-2.011652	0.205044	-1.442908
C	-2.970563	-0.033895	0.742081
C	3.107938	-1.732113	0.829705
C	2.031494	-2.389064	-1.201493
C	-3.132914	-0.387084	-2.001128
C	-4.093733	-0.629514	0.181044
C	-2.938919	3.366819	-0.384756
C	-4.178557	-0.809034	-1.189890
C	4.288204	-2.327652	0.409738
C	3.202040	-2.990068	-1.640129
C	-3.339875	4.232857	1.475884
C	4.322612	-2.954905	-0.825628
H	1.476748	0.911828	0.481000
H	0.709355	0.434529	-1.021055
H	0.236935	3.057052	0.478646
H	-0.478136	2.561949	-1.055222
H	-0.162857	-1.644353	0.090612
H	0.625239	-1.171613	1.585767
H	-1.212282	0.532406	-2.096540
H	-2.931819	0.093269	1.816460
H	-1.390302	3.898990	2.243308
H	1.153520	-2.424355	-1.835377
H	-3.188884	-0.518741	-3.073562
H	-4.901430	-0.952603	0.824274
H	-3.014584	3.006411	-1.398321
H	-5.053031	-1.273651	-1.625827
H	5.164961	-2.305281	1.042837
H	3.233769	-3.484873	-2.601487
H	-3.805292	4.731884	2.310130
H	3.079561	-1.247412	1.798269

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	1.734279
N2	C19	1.325688
N2	N3	1.338537
N2	C8	1.450663
N3	C23	1.318496
N3	H33	1.017051
N4	C23	1.323324
N4	C19	1.322658
N5	C12	1.151400
C6	C12	1.465425
C6	C9	1.523001
C6	C7	1.547006
C6	C8	1.548184
C7	H26	1.091621
C7	H25	1.092588
C7	C10	1.526450
C8	H27	1.089003
C8	H28	1.087905
C9	C14	1.389748
C9	C13	1.394525
C10	H29	1.091679
C10	H30	1.092630
C10	C11	1.501388
C11	C15	1.391975
C11	C16	1.392080
C13	H31	1.083233
C13	C17	1.385443
C14	H32	1.082572
C14	C18	1.389617
C15	C21	1.387107
C15	H42	1.083447
C16	C22	1.387006
C16	H34	1.083463
C17	H35	1.081934
C17	C20	1.389071
C18	H36	1.081899
C18	C20	1.385237
C19	H37	1.078394
C20	H38	1.081950
C21	C24	1.385915
C21	H39	1.081674
C22	C24	1.385760
C22	H40	1.081688
C23	H41	1.077779

Solvation input


CPCM Dielectric	-0.13555429Eh
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	-1413.97859139	Eh
Nuclear Repulsion	2038.43823020	Eh
Electronic Energy	-3452.41682159	Eh
One Electron Energy	-5953.81087964	Eh
Two Electron Energy	2501.39405805	Eh
Potential Energy	-2822.98452792	Eh
Kinetic Energy	1409.00593653	Eh
Virial Ratio	2.00352919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.62508	14.03681	-3.58827
y	9.19548	-2.72757	6.46791
z	-0.02058	0.14862	0.12804
μ [Debye]			18.80345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97859139	Eh
Dispersion correction	-0.0231043	Eh
Final Single Point Energy	-1414.00169569	Eh
CPCM Dielectric	-0.13555429	Eh
Nuclear Repulsion	2038.4382302	Eh

Report data

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