fenbuconazole_CONF5_water

Title:	fenbuconazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465531
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF5_water
Cl	0.021716	-5.128089	0.793375
N	1.015464	3.356067	-0.490427
N	2.290015	2.931101	-0.579851
N	1.704239	4.015201	-2.375279
N	-2.373824	2.270881	-1.515486
C	-0.635993	1.694050	0.353719
C	-1.452484	1.395284	1.634793
C	0.174374	2.983423	0.631333
C	0.306351	0.578711	-0.085344
C	-2.500252	0.284284	1.533562
C	-1.934618	-1.096129	1.355113
C	-1.600017	1.997814	-0.707730
C	1.080479	-0.076909	0.868199
C	0.461738	0.239110	-1.424443
C	-1.895736	-1.701204	0.103862
C	-1.389260	-1.781286	2.436949
C	1.956654	-1.082659	0.493778
C	1.346381	-0.763432	-1.801322
C	0.650697	4.009552	-1.573085
C	2.087619	-1.436562	-0.843179
C	-1.298267	-2.939275	-0.079582
C	-0.793139	-3.022878	2.277669
C	2.695128	3.345554	-1.736364
C	-0.744494	-3.586965	1.012853
H	-1.966061	2.318464	1.912719
H	-0.753408	1.181621	2.444276
H	-0.489555	3.818044	0.849767
H	0.824164	2.825453	1.488868
H	-3.203745	0.507471	0.728415
H	-3.078754	0.321285	2.458933
H	1.001283	0.182365	1.915694
H	-0.110008	0.741838	-2.195060
H	-2.318946	-1.190491	-0.752590
H	-1.415257	-1.334967	3.424004
H	2.535663	-1.593926	1.251740
H	1.446839	-1.020127	-2.847635
H	-0.304170	4.473119	-1.764920
H	2.766606	-2.227711	-1.132824
H	-1.263262	-3.386800	-1.063454
H	-0.368759	-3.537546	3.129093
H	3.679749	3.195629	-2.145938
H	1.750419	4.457156	-3.287328

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.735025
N2	C19	1.316148
N2	N3	1.346504
N2	C8	1.450738
N3	C23	1.293604
N4	C19	1.324197
N4	C23	1.355913
N4	H42	1.014539
N5	C12	1.151439
C6	C12	1.465704
C6	C7	1.548247
C6	C9	1.524720
C6	C8	1.547982
C7	C10	1.530486
C7	H26	1.090698
C7	H25	1.092367
C8	H28	1.087450
C8	H27	1.088626
C9	C14	1.390201
C9	C13	1.392249
C10	H30	1.091946
C10	H29	1.092235
C10	C11	1.502440
C11	C16	1.391842
C11	C15	1.390416
C13	C17	1.385427
C13	H31	1.082008
C14	H32	1.083273
C14	C18	1.389144
C15	C21	1.386882
C15	H33	1.083256
C16	C22	1.386464
C16	H34	1.083584
C17	H35	1.082198
C17	C20	1.389192
C18	H36	1.082014
C18	C20	1.385848
C19	H37	1.078641
C20	H38	1.082051
C21	H39	1.081438
C21	C24	1.385489
C22	H40	1.081621
C22	C24	1.385756
C23	H41	1.076897

Solvation input


CPCM Dielectric	-0.13234325Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1413.98632228	Eh
Nuclear Repulsion	2189.29086308	Eh
Electronic Energy	-3603.27718536	Eh
One Electron Energy	-6257.62096126	Eh
Two Electron Energy	2654.34377590	Eh
Potential Energy	-2823.01232837	Eh
Kinetic Energy	1409.02600609	Eh
Virial Ratio	2.00352039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95269	3.56554	2.61285
y	16.42286	-8.37657	8.04628
z	2.28629	-4.18015	-1.89386
μ [Debye]			22.03555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98632228	Eh
Dispersion correction	-0.0281243	Eh
Final Single Point Energy	-1414.01444657	Eh
CPCM Dielectric	-0.13234325	Eh
Nuclear Repulsion	2189.29086308	Eh

Report data

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