fenbuconazole_CONF5_gas

Title:	fenbuconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209257
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF5_gas
Cl	5.085037	-1.010352	-0.830503
N	-3.807251	0.610418	0.151081
N	-4.287010	0.878472	1.372601
N	-5.682601	-0.482040	0.265740
N	-1.796391	-2.062838	-1.000835
C	-1.309798	0.286817	0.034981
C	-1.124106	0.125218	1.564185
C	-2.555848	1.157373	-0.294529
C	-0.105000	0.958285	-0.623470
C	-0.219005	-1.029418	2.004129
C	1.137037	-1.061335	1.354835
C	-1.557396	-1.031593	-0.551464
C	0.652346	0.340593	-1.610035
C	0.249424	2.243966	-0.219522
C	2.043575	-0.020523	1.537864
C	1.502440	-2.110520	0.521336
C	1.757281	0.977713	-2.154924
C	1.342957	2.887172	-0.774575
C	-4.656058	-0.207323	-0.493990
C	2.108144	2.251509	-1.740583
C	3.258933	-0.001611	0.879357
C	2.721536	-2.114406	-0.141061
C	-5.408027	0.201278	1.396303
C	3.586331	-1.049512	0.032090
H	-2.099272	-0.014715	2.031226
H	-0.742750	1.072704	1.949400
H	-2.443029	2.135670	0.168401
H	-2.603564	1.305786	-1.373587
H	-0.731083	-1.976061	1.819458
H	-0.111511	-0.957746	3.089939
H	0.405407	-0.657430	-1.945950
H	-0.316403	2.756573	0.549605
H	1.791134	0.807911	2.189115
H	0.815390	-2.932492	0.362410
H	2.351073	0.466256	-2.900559
H	1.601125	3.884528	-0.443887
H	-4.482361	-0.568913	-1.495856
H	2.972866	2.744098	-2.164431
H	3.942809	0.824829	1.012960
H	2.986877	-2.933766	-0.794811
H	-6.056802	0.206212	2.257998

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	1.729659
N2	C8	1.436571
N2	C19	1.343611
N2	N3	1.339452
N3	C23	1.309898
N4	C23	1.349254
N4	C19	1.306311
N5	C12	1.150008
C6	C8	1.555341
C6	C7	1.548890
C6	C9	1.528386
C6	C12	1.464045
C7	C10	1.531647
C7	H26	1.091583
C7	H25	1.090256
C8	H28	1.090261
C8	H27	1.088162
C9	C14	1.393473
C9	C13	1.388678
C10	C11	1.503812
C10	H30	1.093469
C10	H29	1.091998
C11	C15	1.392336
C11	C16	1.388895
C13	C17	1.386978
C13	H31	1.081604
C14	C18	1.384779
C14	H32	1.083735
C15	C21	1.382420
C15	H33	1.083585
C16	C22	1.387436
C16	H34	1.083020
C17	C20	1.384680
C17	H35	1.081734
C18	C20	1.386633
C18	H36	1.082000
C19	H37	1.079191
C20	H38	1.081682
C21	C24	1.386776
C21	H39	1.080990
C22	C24	1.382697
C22	H40	1.081270
C23	H41	1.078634

Total SCF energy

	Value	Units
Total Energy	-1413.50975887	Eh
Nuclear Repulsion	2146.49338147	Eh
Electronic Energy	-3560.00314033	Eh
One Electron Energy	-6192.61795363	Eh
Two Electron Energy	2632.61481330	Eh
Potential Energy	-2822.27218834	Eh
Kinetic Energy	1408.76242947	Eh
Virial Ratio	2.00336986
Dispersion correction	-0.027068578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48624	10.24947	0.76323
y	7.59842	-6.15040	1.44802
z	5.39816	-5.17799	0.22018
μ [Debye]			4.19802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50975887	Eh
Final Single Point Energy	-1413.53682745
Nuclear Repulsion	2146.49338147	Eh
Dispersion correction	-0.027068578	Eh

Report data

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