fenbuconazole_CONF50_octanol

Title:	fenbuconazole_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437661
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_CONF50_octanol
Cl	5.073453	-0.898475	3.625653
N	-3.175803	0.688920	0.467205
N	-2.626468	0.974479	1.651651
N	-4.635374	0.028693	1.928920
N	-2.941811	-2.336154	-1.372636
C	-1.515874	-0.150296	-1.192898
C	-0.409546	-0.410131	-0.138837
C	-2.492762	0.969913	-0.768485
C	-0.881108	0.136539	-2.552963
C	0.464895	0.807799	0.151737
C	1.625578	0.416314	1.021347
C	-2.303034	-1.382192	-1.304957
C	-0.883180	1.403123	-3.126741
C	-0.222940	-0.897835	-3.217232
C	2.828599	0.001422	0.457371
C	1.508928	0.410596	2.408326
C	-0.239434	1.629508	-4.337804
C	0.417591	-0.672198	-4.424066
C	-4.374625	0.124738	0.649485
C	0.412899	0.596129	-4.989658
C	3.892970	-0.403733	1.248060
C	2.561738	0.008213	3.216720
C	-3.534812	0.561423	2.496409
C	3.748319	-0.396479	2.626220
H	0.213391	-1.228638	-0.506418
H	-0.861962	-0.764432	0.789307
H	-1.958056	1.908312	-0.640806
H	-3.243900	1.121286	-1.542902
H	-0.122128	1.577489	0.654976
H	0.834721	1.242456	-0.779714
H	-1.375562	2.238322	-2.647987
H	-0.206071	-1.895953	-2.794994
H	2.944596	-0.004539	-0.620068
H	0.581468	0.727278	2.871129
H	-0.251249	2.622721	-4.767195
H	0.921148	-1.490015	-4.922695
H	-5.009989	-0.183769	-0.165981
H	0.914435	0.774759	-5.931710
H	4.821733	-0.718895	0.791863
H	2.455142	0.012982	4.293131
H	-3.402758	0.651570	3.563288

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	1.734026
N2	C8	1.439594
N2	N3	1.336497
N2	C19	1.337423
N3	C23	1.307410
N4	C23	1.347992
N4	C19	1.309263
N5	C12	1.150070
C6	C7	1.550007
C6	C12	1.466201
C6	C9	1.528064
C6	C8	1.545738
C7	H26	1.091632
C7	H25	1.092300
C7	C10	1.527231
C8	H28	1.089424
C8	H27	1.087568
C9	C14	1.394406
C9	C13	1.390489
C10	H29	1.090994
C10	H30	1.092382
C10	C11	1.502221
C11	C16	1.391887
C11	C15	1.391928
C13	H31	1.081297
C13	C17	1.390084
C14	C18	1.384789
C14	H32	1.083886
C15	C21	1.386443
C15	H33	1.083682
C16	C22	1.387019
C16	H34	1.083816
C17	H35	1.082122
C17	C20	1.385036
C18	H36	1.082139
C18	C20	1.388730
C19	H37	1.078818
C20	H38	1.082085
C21	H39	1.081685
C21	C24	1.385749
C22	H40	1.081687
C22	C24	1.385800
C23	H41	1.078794

Solvation input


CPCM Dielectric	-0.03168913Eh
Parameters:
Epsilon	9.8629
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	-1413.54261661	Eh
Nuclear Repulsion	2024.72310939	Eh
Electronic Energy	-3438.26572600	Eh
One Electron Energy	-5948.67944209	Eh
Two Electron Energy	2510.41371609	Eh
Potential Energy	-2822.27573387	Eh
Kinetic Energy	1408.73311727	Eh
Virial Ratio	2.00341406
Dispersion correction	-0.021952248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32631	10.00390	0.67760
y	7.43653	-5.43052	2.00601
z	-16.96958	14.86423	-2.10535
μ [Debye]			7.58961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54261661	Eh
Final Single Point Energy	-1413.56456885
CPCM Dielectric	-0.03168913	Eh
Nuclear Repulsion	2024.72310939	Eh
Dispersion correction	-0.021952248	Eh

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