fenbuconazole_CONF43_water

Title:	fenbuconazole_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209198
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_CONF43_water
Cl	5.001040	-0.077812	3.864404
N	-3.235208	0.914517	0.387239
N	-2.752283	1.518035	1.479446
N	-4.532468	0.255767	2.002246
N	-2.583634	-2.362659	-0.853289
C	-1.485165	-0.010453	-1.156732
C	-0.346935	0.094329	-0.117776
C	-2.601519	1.035862	-0.899859
C	-0.961770	0.200940	-2.572806
C	0.788551	-0.900177	-0.353191
C	1.859793	-0.725799	0.685065
C	-2.090159	-1.334989	-1.014995
C	-0.299810	1.392334	-2.866134
C	-1.111182	-0.747225	-3.577706
C	2.943186	0.116688	0.455444
C	1.766650	-1.361958	1.919881
C	0.205901	1.625168	-4.134931
C	-0.602497	-0.513802	-4.849425
C	-4.290776	0.166510	0.718481
C	0.058787	0.670411	-5.132415
C	3.913543	0.321986	1.425038
C	2.725734	-1.169482	2.902589
C	-3.561059	1.092231	2.413458
C	3.793865	-0.325128	2.644205
H	-0.755083	-0.055541	0.882410
H	0.041175	1.114550	-0.141473
H	-2.178476	2.035290	-0.974240
H	-3.368546	0.942917	-1.666838
H	1.213213	-0.758722	-1.348817
H	0.403913	-1.922627	-0.315474
H	-0.163181	2.151804	-2.106478
H	-1.619771	-1.683142	-3.386086
H	3.039650	0.623213	-0.497265
H	0.933986	-2.024172	2.124244
H	0.718721	2.554947	-4.341334
H	-0.724458	-1.266401	-5.616809
H	-4.856589	-0.402857	-0.001382
H	0.458164	0.849937	-6.121505
H	4.750736	0.977214	1.227234
H	2.638522	-1.674655	3.854742
H	-3.448222	1.404578	3.439448

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	1.734163
N2	C8	1.439760
N2	N3	1.338046
N2	C19	1.335462
N3	C23	1.306831
N4	C23	1.346255
N4	C19	1.309364
N5	C12	1.151422
C6	C8	1.551453
C6	C7	1.544661
C6	C9	1.524433
C6	C12	1.463046
C7	C10	1.527675
C7	H26	1.091807
C7	H25	1.090604
C8	H28	1.088681
C8	H27	1.087821
C9	C13	1.394149
C9	C14	1.389664
C10	C11	1.501980
C10	H30	1.093057
C10	H29	1.091613
C11	C16	1.392173
C11	C15	1.391492
C13	C17	1.385569
C13	H31	1.082839
C14	C18	1.389430
C14	H32	1.082276
C15	C21	1.387030
C15	H33	1.083295
C16	C22	1.386580
C16	H34	1.083338
C17	C20	1.388588
C17	H35	1.081700
C18	C20	1.385547
C18	H36	1.081738
C19	H37	1.078205
C20	H38	1.081680
C21	C24	1.385441
C21	H39	1.081361
C22	C24	1.385857
C22	H40	1.081388
C23	H41	1.078401

Solvation input


CPCM Dielectric	-0.03552856Eh
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	-1413.53501190	Eh
Nuclear Repulsion	2014.25802642	Eh
Electronic Energy	-3427.79303832	Eh
One Electron Energy	-5927.85458804	Eh
Two Electron Energy	2500.06154973	Eh
Potential Energy	-2822.29374643	Eh
Kinetic Energy	1408.75873453	Eh
Virial Ratio	2.00339042
Dispersion correction	-0.021388398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48969	9.95917	0.46948
y	2.78592	-1.29980	1.48612
z	-19.31327	16.59718	-2.71609
μ [Debye]			7.95955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.5350119	Eh
Final Single Point Energy	-1413.55640029
CPCM Dielectric	-0.03552856	Eh
Nuclear Repulsion	2014.25802642	Eh
Dispersion correction	-0.021388398	Eh

Report data

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