fenbuconazole_CONF3_water

Title:	fenbuconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209201
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_CONF3_water
Cl	4.710113	0.501233	-1.125083
N	-3.472747	0.426555	0.000363
N	-3.443295	1.750711	0.177788
N	-4.211989	1.253137	-1.870011
N	-1.612437	-2.484325	-1.422943
C	-1.458405	-0.892072	0.644986
C	-0.925407	-1.728977	1.834418
C	-2.917534	-0.479515	0.972625
C	-0.613035	0.344725	0.362703
C	0.301548	-2.598456	1.548021
C	1.452966	-1.874204	0.907105
C	-1.521895	-1.763325	-0.529506
C	-0.018352	0.579248	-0.868576
C	-0.448383	1.284729	1.376853
C	2.100090	-0.833634	1.570307
C	1.868503	-2.192857	-0.380121
C	0.754761	1.714026	-1.074619
C	0.314344	2.420674	1.170330
C	-3.923820	0.149736	-1.226573
C	0.926118	2.637467	-0.057090
C	3.104248	-0.105662	0.957891
C	2.879709	-1.480126	-1.010262
C	-3.896886	2.197478	-0.962246
C	3.478879	-0.431908	-0.336694
H	-1.726642	-2.385426	2.181121
H	-0.720248	-1.039304	2.653843
H	-3.549587	-1.364165	1.039299
H	-2.943416	0.013422	1.941926
H	0.010158	-3.443057	0.920588
H	0.614897	-3.028557	2.502313
H	-0.128401	-0.127910	-1.680363
H	-0.910569	1.138719	2.345296
H	1.804597	-0.567505	2.577776
H	1.385771	-2.999577	-0.917909
H	1.227249	1.867523	-2.035618
H	0.433617	3.137151	1.972562
H	-4.052639	-0.855021	-1.596552
H	1.531335	3.520037	-0.217059
H	3.580652	0.712419	1.480047
H	3.180670	-1.734795	-2.017445
H	-4.011649	3.253589	-1.148074

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	1.734430
N2	C8	1.440319
N2	N3	1.336314
N2	C19	1.336214
N3	C23	1.305765
N4	C23	1.347259
N4	C19	1.309407
N5	C12	1.151637
C6	C8	1.551325
C6	C7	1.548950
C6	C9	1.524467
C6	C12	1.463743
C7	C10	1.530828
C7	H25	1.092294
C7	H26	1.090503
C8	H27	1.089285
C8	H28	1.087751
C9	C14	1.392558
C9	C13	1.387334
C10	C11	1.503688
C10	H30	1.092633
C10	H29	1.091756
C11	C15	1.393339
C11	C16	1.389662
C13	C17	1.388481
C13	H31	1.082211
C14	C18	1.383754
C14	H32	1.082967
C15	C21	1.383232
C15	H33	1.083113
C16	C22	1.388381
C16	H34	1.083071
C17	C20	1.384728
C17	H35	1.081816
C18	C20	1.388462
C18	H36	1.082193
C19	H37	1.078432
C20	H38	1.082039
C21	C24	1.386627
C21	H39	1.081140
C22	C24	1.382555
C22	H40	1.081597
C23	H41	1.078459

Solvation input


CPCM Dielectric	-0.03703946Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1413.52926162	Eh
Nuclear Repulsion	2191.55459627	Eh
Electronic Energy	-3605.08385789	Eh
One Electron Energy	-6283.22746096	Eh
Two Electron Energy	2678.14360307	Eh
Potential Energy	-2822.31605787	Eh
Kinetic Energy	1408.78679625	Eh
Virial Ratio	2.00336635
Dispersion correction	-0.028270714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.47715	10.34644	-0.13071
y	-3.91279	3.20293	-0.70986
z	11.50986	-8.55937	2.95048
μ [Debye]			7.72068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.52926162	Eh
Final Single Point Energy	-1413.55753234
CPCM Dielectric	-0.03703946	Eh
Nuclear Repulsion	2191.55459627	Eh
Dispersion correction	-0.028270714	Eh

Report data

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