fenbuconazole_CONF12_octanol

Title:	fenbuconazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465506
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_CONF12_octanol
Cl	-0.078618	-5.041125	2.302122
N	0.282570	3.766076	-0.893668
N	-0.596929	4.469924	-0.159743
N	-0.342523	5.360077	-2.127392
N	-0.617235	1.223231	-3.101547
C	0.083450	1.267813	-0.585661
C	-1.223693	1.298672	0.241223
C	0.915499	2.563950	-0.380491
C	1.024737	0.117647	-0.229959
C	-2.184704	0.123237	0.039070
C	-1.710578	-1.191474	0.592191
C	-0.292838	1.210230	-1.998857
C	1.303767	-0.143815	1.108626
C	1.655369	-0.642332	-1.208478
C	-1.738789	-1.431464	1.963179
C	-1.203806	-2.183760	-0.239706
C	2.167996	-1.168412	1.460835
C	2.523206	-1.666639	-0.855421
C	0.444897	4.296650	-2.086474
C	2.776668	-1.939090	0.479539
C	-1.247301	-2.611737	2.498777
C	-0.702882	-3.369721	0.275281
C	-0.970650	5.440376	-0.928138
C	-0.722194	-3.570095	1.645912
H	-1.768158	2.208665	-0.015250
H	-0.958640	1.394284	1.295651
H	1.095630	2.714435	0.682324
H	1.875776	2.468309	-0.884280
H	-2.426019	0.016844	-1.021324
H	-3.118821	0.402451	0.531548
H	0.840175	0.440011	1.893210
H	1.469726	-0.459855	-2.259690
H	-2.141613	-0.681181	2.633974
H	-1.183099	-2.028149	-1.311628
H	2.361213	-1.366516	2.507147
H	2.995302	-2.255423	-1.631215
H	1.095960	3.940699	-2.869279
H	3.445495	-2.743904	0.755424
H	-1.272612	-2.778369	3.567458
H	-0.299976	-4.123445	-0.388064
H	-1.675511	6.211950	-0.667693
H	-0.446017	5.993233	-2.913428

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	1.734569
N2	C19	1.315540
N2	C8	1.452259
N2	N3	1.344458
N3	C23	1.293010
N4	H42	1.014618
N4	C23	1.356172
N4	C19	1.323851
N5	C12	1.149490
C6	C9	1.528210
C6	C8	1.553825
C6	C12	1.463568
C6	C7	1.547033
C7	C10	1.531684
C7	H26	1.091427
C7	H25	1.091012
C8	H28	1.088615
C8	H27	1.088425
C9	C14	1.390239
C9	C13	1.392131
C10	H30	1.092277
C10	H29	1.092698
C10	C11	1.503065
C11	C16	1.390504
C11	C15	1.392120
C13	C17	1.385908
C13	H31	1.082286
C14	C18	1.388163
C14	H32	1.082963
C15	H33	1.084047
C15	C21	1.386171
C16	H34	1.083356
C16	C22	1.386593
C17	H35	1.082288
C17	C20	1.388297
C18	C20	1.385854
C18	H36	1.082311
C19	H37	1.078595
C20	H38	1.082205
C21	C24	1.386206
C21	H39	1.081890
C22	H40	1.081878
C22	C24	1.385335
C23	H41	1.077027

Solvation input


CPCM Dielectric	-0.11680723Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1413.99012222	Eh
Nuclear Repulsion	2141.65480338	Eh
Electronic Energy	-3555.64492560	Eh
One Electron Energy	-6162.68175062	Eh
Two Electron Energy	2607.03682502	Eh
Potential Energy	-2823.01831052	Eh
Kinetic Energy	1409.02818829	Eh
Virial Ratio	2.00352153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.45305	0.12606	0.57911
y	15.85210	-6.45574	9.39636
z	-3.90685	1.41029	-2.49655
μ [Debye]			24.75608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99012222	Eh
Dispersion correction	-0.02664026	Eh
Final Single Point Energy	-1414.01676248	Eh
CPCM Dielectric	-0.11680723	Eh
Nuclear Repulsion	2141.65480338	Eh

Report data

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