fenbuconazole_CONF46_gas

Title:	fenbuconazole_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466529
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_CONF46_gas
Cl	-5.308816	-0.095507	1.574230
N	0.318709	1.548342	-0.717238
N	-0.650869	1.648646	-1.639186
N	0.885251	3.153763	-1.971417
N	0.540141	-1.508899	-2.479024
C	1.266167	-0.665172	-0.115443
C	1.195449	-1.830449	0.910417
C	0.279212	0.469149	0.264057
C	2.675421	-0.080212	-0.162843
C	0.009754	-2.792666	0.793873
C	-1.339392	-2.159282	0.992333
C	0.872040	-1.154174	-1.437620
C	3.233389	0.420098	1.014769
C	3.402012	0.024309	-1.344024
C	-2.225671	-2.006407	-0.069310
C	-1.721031	-1.681390	2.244455
C	4.482319	1.020609	1.006865
C	4.656720	0.623022	-1.349618
C	1.260582	2.447584	-0.908267
C	5.197437	1.128831	-0.179440
C	-3.447757	-1.372270	0.101783
C	-2.937747	-1.047287	2.431977
C	-0.298210	2.629891	-2.399422
C	-3.796512	-0.888912	1.352768
H	1.225616	-1.398162	1.913803
H	2.117239	-2.403286	0.799418
H	-0.751313	0.126003	0.292981
H	0.534848	0.875203	1.240969
H	0.165629	-3.569876	1.546165
H	0.045295	-3.304296	-0.169698
H	2.704748	0.336180	1.957093
H	3.006487	-0.372965	-2.270233
H	-1.963138	-2.383701	-1.050085
H	-1.065807	-1.816646	3.097892
H	4.903408	1.393235	1.930991
H	5.213227	0.681857	-2.275389
H	2.151334	2.591960	-0.316645
H	6.175890	1.589455	-0.184582
H	-4.127451	-1.264332	-0.732136
H	-3.225845	-0.691500	3.411656
H	-0.853819	2.990053	-3.249356
H	1.392039	3.928691	-2.376213

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	1.722092
N2	C8	1.459163
N2	N3	1.341689
N2	C19	1.316151
N3	C23	1.290414
N4	H42	1.010548
N4	C19	1.330357
N4	C23	1.363162
N5	C12	1.149134
C6	C9	1.526572
C6	C12	1.463766
C6	C7	1.554111
C6	C8	1.550737
C7	H26	1.090944
C7	H25	1.092962
C7	C10	1.531443
C8	H27	1.086539
C8	H28	1.088387
C9	C14	1.390700
C9	C13	1.395854
C10	H29	1.092838
C10	C11	1.503581
C10	H30	1.091557
C11	C16	1.393499
C11	C15	1.391383
C13	H31	1.083733
C13	C17	1.385822
C14	C18	1.390245
C14	H32	1.082649
C15	H33	1.083141
C15	C21	1.387406
C16	C22	1.384792
C16	H34	1.084420
C17	C20	1.389397
C17	H35	1.081746
C18	H36	1.081764
C18	C20	1.384751
C19	H37	1.079027
C20	H38	1.081467
C21	H39	1.081229
C21	C24	1.385723
C22	H40	1.081368
C22	C24	1.388255
C23	H41	1.077407

Total SCF energy

	Value	Units
Total Energy	-1413.88502506	Eh
Nuclear Repulsion	2132.94993673	Eh
Electronic Energy	-3546.83496179	Eh
One Electron Energy	-6144.13588109	Eh
Two Electron Energy	2597.30091929	Eh
Potential Energy	-2822.94882656	Eh
Kinetic Energy	1409.06380150	Eh
Virial Ratio	2.00342158

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.77181	-20.63380	3.13801
y	-1.38786	5.37303	3.98517
z	1.10977	-1.98900	-0.87923
μ [Debye]			13.08514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88502506	Eh
Dispersion correction	-0.02515648	Eh
Final Single Point Energy	-1413.91018155	Eh
Nuclear Repulsion	2132.94993673	Eh

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