fenbuconazole_CONF11_water

Title:	fenbuconazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465523
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_CONF11_water
Cl	-0.136560	-4.795349	2.740526
N	0.295643	3.683901	-1.173730
N	-0.699465	4.407699	-0.627558
N	-0.188273	5.158020	-2.607554
N	-0.340273	1.009476	-3.280056
C	0.100319	1.210002	-0.711383
C	-1.284872	1.253901	-0.025516
C	0.876805	2.537917	-0.500988
C	1.024716	0.110699	-0.192125
C	-2.182569	0.028144	-0.218597
C	-1.730805	-1.208954	0.505105
C	-0.129204	1.058552	-2.149198
C	1.753694	-0.699898	-1.054698
C	1.188828	-0.051064	1.181129
C	-1.875978	-1.310546	1.886042
C	-1.125459	-2.261349	-0.172987
C	2.604449	-1.677821	-0.556828
C	2.035137	-1.030171	1.678263
C	0.609250	4.127350	-2.372014
C	2.742290	-1.852690	0.811350
C	-1.400522	-2.411354	2.581891
C	-0.639002	-3.370146	0.503319
C	-0.981113	5.304364	-1.517179
C	-0.772105	-3.428925	1.881121
H	-1.826033	2.116567	-0.415124
H	-1.132720	1.447805	1.037613
H	0.923929	2.762750	0.562322
H	1.892241	2.430999	-0.877212
H	-2.302075	-0.184330	-1.283784
H	-3.172595	0.312618	0.144364
H	1.661628	-0.591237	-2.127978
H	0.648472	0.574686	1.879298
H	-2.355030	-0.509649	2.437032
H	-1.010997	-2.210715	-1.248888
H	3.153104	-2.307114	-1.245319
H	2.137853	-1.151602	2.748620
H	1.377044	3.742705	-3.024492
H	3.396021	-2.621856	1.201185
H	-1.513199	-2.468551	3.656244
H	-0.156732	-4.171705	-0.039803
H	-1.733284	6.068854	-1.418954
H	-0.189706	5.726685	-3.448125

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	1.734822
N2	C19	1.315629
N2	C8	1.450383
N2	N3	1.346264
N3	C23	1.294125
N4	H42	1.014860
N4	C23	1.356071
N4	C19	1.324312
N5	C12	1.151433
C6	C9	1.527287
C6	C8	1.552596
C6	C12	1.463875
C6	C7	1.546317
C7	C10	1.531542
C7	H26	1.091326
C7	H25	1.090340
C8	H28	1.088157
C8	H27	1.087841
C9	C14	1.392453
C9	C13	1.390147
C10	H30	1.092162
C10	H29	1.092726
C10	C11	1.502746
C11	C16	1.390607
C11	C15	1.392258
C13	C17	1.388522
C13	H31	1.082688
C14	C18	1.386374
C14	H32	1.082122
C15	H33	1.083751
C15	C21	1.386377
C16	H34	1.083157
C16	C22	1.386889
C17	C20	1.386178
C17	H35	1.082151
C18	H36	1.082109
C18	C20	1.388575
C19	H37	1.078511
C20	H38	1.082105
C21	C24	1.386159
C21	H39	1.081759
C22	H40	1.081694
C22	C24	1.385464
C23	H41	1.076965

Solvation input


CPCM Dielectric	-0.13146632Eh
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	-1413.98548279	Eh
Nuclear Repulsion	2143.25722059	Eh
Electronic Energy	-3557.24270338	Eh
One Electron Energy	-6165.80991826	Eh
Two Electron Energy	2608.56721488	Eh
Potential Energy	-2822.99865764	Eh
Kinetic Energy	1409.01317485	Eh
Virial Ratio	2.00352893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37239	0.32848	0.70087
y	15.17385	-5.81882	9.35502
z	-5.40125	2.15809	-3.24317
μ [Debye]			25.22993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98548279	Eh
Dispersion correction	-0.02675143	Eh
Final Single Point Energy	-1414.01223422	Eh
CPCM Dielectric	-0.13146632	Eh
Nuclear Repulsion	2143.25722059	Eh

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