fenbuconazole_CONF47_octanol

Title:	fenbuconazole_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437663
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_CONF47_octanol
Cl	6.357714	-1.282062	2.621306
N	-3.518294	1.220659	0.415567
N	-4.508343	0.394064	0.762269
N	-5.229015	1.897057	-0.731181
N	-2.430848	-2.311527	0.147717
C	-1.346878	0.064118	0.032414
C	0.054034	-0.073235	0.670151
C	-2.181800	1.031644	0.909228
C	-1.303080	0.589918	-1.395928
C	1.000397	-0.985885	-0.107059
C	2.342481	-1.071683	0.562490
C	-1.974999	-1.258238	0.082987
C	-0.540483	1.723920	-1.673281
C	-2.064052	0.030532	-2.415641
C	2.596988	-2.036144	1.533501
C	3.353427	-0.167161	0.249848
C	-0.535143	2.278954	-2.943305
C	-2.059632	0.587451	-3.688260
C	-3.961480	2.108381	-0.481376
C	-1.296540	1.712096	-3.957142
C	3.825501	-2.107290	2.173330
C	4.588636	-0.221357	0.878274
C	-5.512829	0.837778	0.053623
C	4.814134	-1.196282	1.836972
H	-0.066590	-0.446105	1.690451
H	0.491118	0.923224	0.764296
H	-2.241363	0.664449	1.932339
H	-1.679682	1.997585	0.933584
H	1.123038	-0.613889	-1.126294
H	0.569100	-1.986338	-0.190585
H	0.056113	2.191740	-0.899694
H	-2.674828	-0.845215	-2.234402
H	1.828499	-2.754233	1.794906
H	3.183407	0.592605	-0.504287
H	0.064970	3.158159	-3.138995
H	-2.660283	0.137524	-4.467996
H	-3.336392	2.877330	-0.908910
H	-1.293947	2.146328	-4.948491
H	4.007034	-2.868257	2.920640
H	5.364279	0.486038	0.616663
H	-6.491104	0.384930	0.107579

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	1.733545
N2	C19	1.337524
N2	C8	1.437235
N2	N3	1.335537
N3	C23	1.306925
N4	C19	1.309086
N4	C23	1.348532
N5	C12	1.149524
C6	C12	1.464827
C6	C9	1.522677
C6	C8	1.549840
C6	C7	1.545357
C7	H25	1.092975
C7	H26	1.092170
C7	C10	1.527281
C8	H27	1.088640
C8	H28	1.088925
C9	C13	1.394432
C9	C14	1.389894
C10	H29	1.091907
C10	H30	1.092657
C10	C11	1.502280
C11	C15	1.392056
C11	C16	1.392091
C13	C17	1.386020
C13	H31	1.083152
C14	C18	1.389150
C14	H32	1.082972
C15	H33	1.083771
C15	C21	1.386970
C16	C22	1.386938
C16	H34	1.083915
C17	H35	1.082327
C17	C20	1.388855
C18	H36	1.082222
C18	C20	1.385436
C19	H37	1.079260
C20	H38	1.082283
C21	C24	1.385809
C21	H39	1.081895
C22	H40	1.081883
C22	C24	1.385796
C23	H41	1.079354

Solvation input


CPCM Dielectric	-0.03570784Eh
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	-1413.54470712	Eh
Nuclear Repulsion	2013.48930583	Eh
Electronic Energy	-3427.03401294	Eh
One Electron Energy	-5926.20229125	Eh
Two Electron Energy	2499.16827830	Eh
Potential Energy	-2822.28209714	Eh
Kinetic Energy	1408.73739002	Eh
Virial Ratio	2.00341250
Dispersion correction	-0.022351588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.12131	13.61165	1.49034
y	7.41497	-5.28260	2.13237
z	-10.75735	10.28289	-0.47447
μ [Debye]			6.72171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54470712	Eh
Final Single Point Energy	-1413.56705871
CPCM Dielectric	-0.03570784	Eh
Nuclear Repulsion	2013.48930583	Eh
Dispersion correction	-0.022351588	Eh

Report data

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