fenbuconazole_CONF83_water

Title:	fenbuconazole_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209186
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_CONF83_water
Cl	6.534538	-1.611900	1.959355
N	-3.314001	1.018820	0.490323
N	-4.248588	0.080972	0.674951
N	-5.115585	1.855358	-0.390686
N	-2.121590	-2.360832	-0.628359
C	-1.173838	0.058769	-0.333218
C	0.317447	-0.104714	0.045056
C	-1.932778	0.776723	0.810323
C	-1.345644	0.861779	-1.618033
C	0.589227	-0.980351	1.269907
C	2.068707	-1.151707	1.468486
C	-1.729678	-1.285833	-0.501209
C	-0.642263	2.054840	-1.775718
C	-2.265814	0.495049	-2.594740
C	2.780116	-0.321035	2.328414
C	2.768624	-2.124876	0.759481
C	-0.846205	2.853015	-2.891050
C	-2.470974	1.295501	-3.710449
C	-3.842677	2.057818	-0.159886
C	-1.761714	2.476278	-3.864064
C	4.152429	-0.453963	2.486007
C	4.139468	-2.273420	0.902175
C	-5.304813	0.631062	0.137466
C	4.820588	-1.432362	1.768335
H	0.735101	0.886892	0.224039
H	0.838321	-0.514180	-0.822455
H	-1.893953	0.202465	1.733151
H	-1.447117	1.733853	0.996472
H	0.125654	-1.961926	1.147351
H	0.152531	-0.533559	2.164661
H	0.067083	2.382881	-1.027438
H	-2.840462	-0.417558	-2.500090
H	2.259495	0.442870	2.892899
H	2.238355	-2.785983	0.084443
H	-0.287622	3.773522	-2.996180
H	-3.191403	0.991234	-4.457944
H	-3.276824	2.937592	-0.423283
H	-1.921661	3.100428	-4.733107
H	4.688306	0.197618	3.162685
H	4.665426	-3.037448	0.346125
H	-6.259466	0.129026	0.132598

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	1.733882
N2	C8	1.438328
N2	N3	1.336824
N2	C19	1.334836
N3	C23	1.306561
N4	C23	1.346719
N4	C19	1.309410
N5	C12	1.151254
C6	C8	1.548914
C6	C7	1.547174
C6	C9	1.524825
C6	C12	1.464627
C7	C10	1.529988
C7	H26	1.091580
C7	H25	1.090758
C8	H28	1.089319
C8	H27	1.087608
C9	C13	1.393917
C9	C14	1.391100
C10	C11	1.502550
C10	H29	1.092433
C10	H30	1.091289
C11	C16	1.392706
C11	C15	1.391257
C13	C17	1.386593
C13	H31	1.081991
C14	C18	1.388388
C14	H32	1.082604
C15	C21	1.387713
C15	H33	1.083162
C16	C22	1.386232
C16	H34	1.083478
C17	C20	1.388108
C17	H35	1.081850
C18	C20	1.385959
C18	H36	1.081825
C19	H37	1.078689
C20	H38	1.081842
C21	C24	1.385191
C21	H39	1.081487
C22	C24	1.386195
C22	H40	1.081463
C23	H41	1.078622

Solvation input


CPCM Dielectric	-0.04225221Eh
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	-1413.53400603	Eh
Nuclear Repulsion	2008.55148267	Eh
Electronic Energy	-3422.08548870	Eh
One Electron Energy	-5916.26638638	Eh
Two Electron Energy	2494.18089768	Eh
Potential Energy	-2822.29250110	Eh
Kinetic Energy	1408.75849507	Eh
Virial Ratio	2.00338987
Dispersion correction	-0.022092388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.81775	15.16519	1.34744
y	9.22935	-6.81211	2.41724
z	-6.52574	6.72879	0.20305
μ [Debye]			7.05315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53400603	Eh
Final Single Point Energy	-1413.55609842
CPCM Dielectric	-0.04225221	Eh
Nuclear Repulsion	2008.55148267	Eh
Dispersion correction	-0.022092388	Eh

Report data

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