fenbuconazole_CONF10_water

Title:	fenbuconazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437650
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_CONF10_water
Cl	5.047790	0.744230	-0.405001
N	-3.459168	0.669615	0.362991
N	-4.313209	0.133561	-0.514286
N	-3.966448	2.302003	-0.979772
N	-2.309313	-2.672253	-0.973061
C	-1.510774	-0.838867	0.711987
C	-0.816411	-1.611891	1.859006
C	-2.754434	-0.139190	1.319409
C	-0.645089	0.211570	0.028005
C	0.355162	-2.516665	1.468759
C	1.573999	-1.776105	0.996253
C	-1.962966	-1.840502	-0.256170
C	0.131213	1.067780	0.803875
C	-0.674317	0.398367	-1.348654
C	2.414314	-1.148649	1.911164
C	1.858105	-1.643014	-0.358309
C	0.896930	2.057557	0.211058
C	0.085301	1.396836	-1.942927
C	-3.252392	1.953186	0.060906
C	0.881886	2.222971	-1.167170
C	3.490072	-0.381331	1.492748
C	2.923451	-0.873910	-0.798907
C	-4.589191	1.148916	-1.289188
C	3.725902	-0.240985	0.135018
H	-1.576543	-2.230727	2.340928
H	-0.494628	-0.892004	2.613705
H	-3.443153	-0.869987	1.739665
H	-2.419390	0.505957	2.130388
H	0.035973	-3.238436	0.713483
H	0.606220	-3.101625	2.355966
H	0.158819	0.965162	1.880699
H	-1.282076	-0.236852	-1.981213
H	2.223067	-1.245949	2.973449
H	1.227469	-2.129513	-1.092425
H	1.510191	2.698858	0.829927
H	0.053908	1.521606	-3.017309
H	-2.595839	2.591694	0.630727
H	1.483469	2.994225	-1.629771
H	4.128665	0.104732	2.217862
H	3.116039	-0.765478	-1.857318
H	-5.279241	1.056415	-2.113098

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	1.734836
N2	N3	1.336546
N2	C19	1.334753
N2	C8	1.437202
N3	C23	1.306746
N4	C23	1.346535
N4	C19	1.309412
N5	C12	1.151390
C6	C8	1.550871
C6	C12	1.464609
C6	C7	1.547695
C6	C9	1.523371
C7	H26	1.091491
C7	H25	1.092249
C7	C10	1.530847
C8	H27	1.088583
C8	H28	1.089108
C9	C14	1.389582
C9	C13	1.392018
C10	H30	1.091945
C10	C11	1.502416
C10	H29	1.092372
C11	C16	1.390420
C11	C15	1.391723
C13	C17	1.384707
C13	H31	1.082055
C14	H32	1.083054
C14	C18	1.388208
C15	C21	1.386039
C15	H33	1.083740
C16	C22	1.385861
C16	H34	1.083194
C17	H35	1.081829
C17	C20	1.388200
C18	H36	1.082058
C18	C20	1.385224
C19	H37	1.078634
C20	H38	1.082005
C21	C24	1.385187
C21	H39	1.081595
C22	C24	1.384463
C22	H40	1.081241
C23	H41	1.078681

Solvation input


CPCM Dielectric	-0.04087180Eh
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	-1413.53151337	Eh
Nuclear Repulsion	2175.24635329	Eh
Electronic Energy	-3588.77786666	Eh
One Electron Energy	-6250.12053346	Eh
Two Electron Energy	2661.34266679	Eh
Potential Energy	-2822.31639991	Eh
Kinetic Energy	1408.78488654	Eh
Virial Ratio	2.00336931
Dispersion correction	-0.028034529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.46849	10.38387	0.91538
y	-3.10557	3.64184	0.53627
z	8.24729	-5.27210	2.97519
μ [Debye]			8.02872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53151337	Eh
Final Single Point Energy	-1413.5595479
CPCM Dielectric	-0.0408718	Eh
Nuclear Repulsion	2175.24635329	Eh
Dispersion correction	-0.028034529	Eh

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