fenbuconazole_CONF22_gas

Title:	fenbuconazole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437689
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_CONF22_gas
Cl	5.337843	-0.291435	3.697384
N	-3.135972	0.721343	0.291729
N	-2.573522	1.306983	1.355101
N	-3.760956	2.799529	0.176026
N	-1.644128	-3.469885	-1.332829
C	-1.549503	-0.924519	-0.736312
C	-0.358976	-0.738929	0.228989
C	-2.907265	-0.659679	-0.016524
C	-1.459725	-0.058137	-1.985103
C	0.999566	-1.037481	-0.404295
C	2.105832	-0.860399	0.596719
C	-1.591336	-2.345752	-1.096263
C	-1.855938	-0.533168	-3.230838
C	-1.050594	1.269356	-1.876799
C	2.535826	-1.923320	1.383553
C	2.697444	0.383011	0.792910
C	-1.841906	0.296992	-4.342542
C	-1.038037	2.098560	-2.986636
C	-3.835006	1.631705	-0.404855
C	-1.433500	1.615447	-4.224812
C	3.526857	-1.758496	2.338067
C	3.689059	0.568009	1.742554
C	-2.976174	2.549514	1.245238
C	4.098443	-0.508721	2.512379
H	-0.513030	-1.396029	1.088923
H	-0.372428	0.272966	0.633791
H	-3.721348	-0.995712	-0.659072
H	-2.951608	-1.233774	0.908979
H	1.163912	-0.379194	-1.259784
H	1.012847	-2.058638	-0.793852
H	-2.172006	-1.562159	-3.348774
H	-0.741002	1.673913	-0.921489
H	2.094473	-2.903526	1.246814
H	2.384415	1.226438	0.188635
H	-2.147807	-0.094448	-5.303607
H	-0.721271	3.127196	-2.879026
H	-4.367670	1.396064	-1.313487
H	-1.422250	2.262738	-5.091479
H	3.854863	-2.595672	2.938506
H	4.143030	1.539556	1.880519
H	-2.701979	3.301241	1.968623

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	1.728457
N2	N3	1.337940
N2	C19	1.342623
N2	C8	1.433370
N3	C23	1.310756
N4	C23	1.349668
N4	C19	1.306415
N5	C12	1.149968
C6	C12	1.466703
C6	C8	1.559408
C6	C9	1.522549
C6	C7	1.543893
C7	C10	1.528338
C7	H25	1.093160
C7	H26	1.089944
C8	H27	1.090191
C8	H28	1.090003
C9	C14	1.393325
C9	C13	1.390861
C10	H29	1.091885
C10	C11	1.502402
C10	H30	1.093020
C11	C15	1.390613
C11	C16	1.390886
C13	C17	1.387533
C13	H31	1.082881
C14	C18	1.385451
C14	H32	1.082650
C15	H33	1.083648
C15	C21	1.385787
C16	C22	1.385405
C16	H34	1.083746
C17	C20	1.385272
C17	H35	1.081872
C18	H36	1.081671
C18	C20	1.386676
C19	H37	1.079291
C20	H38	1.081769
C21	H39	1.081193
C21	C24	1.385292
C22	H40	1.081216
C22	C24	1.385487
C23	H41	1.078685

Total SCF energy

	Value	Units
Total Energy	-1413.51409757	Eh
Nuclear Repulsion	2036.91235265	Eh
Electronic Energy	-3450.42645022	Eh
One Electron Energy	-5973.08756626	Eh
Two Electron Energy	2522.66111604	Eh
Potential Energy	-2822.25691453	Eh
Kinetic Energy	1408.74281696	Eh
Virial Ratio	2.00338691
Dispersion correction	-0.022733089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93296	13.45343	-0.47953
y	1.92355	-1.41367	0.50989
z	-15.07647	14.20305	-0.87342
μ [Debye]			2.84500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51409757	Eh
Final Single Point Energy	-1413.53683066
Nuclear Repulsion	2036.91235265	Eh
Dispersion correction	-0.022733089	Eh

Report data

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