fenbuconazole_CONF31_water

Title:	fenbuconazole_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466558
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_CONF31_water
Cl	-4.299089	-3.465299	-0.663890
N	0.994760	3.103506	-0.005394
N	-0.105859	3.755367	-0.426147
N	1.526749	3.988895	-1.846740
N	-1.732366	0.794996	-0.158232
C	0.644811	0.818580	0.935056
C	0.581644	0.126538	2.319234
C	0.974136	2.307186	1.205007
C	1.700233	0.225008	0.012341
C	0.512830	-1.399251	2.300990
C	-0.681435	-1.952836	1.577146
C	-0.684663	0.771924	0.318269
C	1.429927	-0.116893	-1.307458
C	3.001273	0.078797	0.493566
C	-1.961348	-1.812046	2.109261
C	-0.543949	-2.587317	0.347159
C	2.438077	-0.604771	-2.130624
C	4.005751	-0.405881	-0.328307
C	1.985396	3.231476	-0.861578
C	3.727172	-0.751066	-1.644895
C	-3.077339	-2.269970	1.428875
C	-1.649016	-3.054098	-0.350797
C	0.239289	4.293214	-1.550504
C	-2.908998	-2.885767	0.197168
H	-0.271291	0.537269	2.863669
H	1.471178	0.423022	2.878367
H	0.243809	2.753142	1.876507
H	1.954437	2.375220	1.672340
H	0.493101	-1.723483	3.343809
H	1.427784	-1.807849	1.869351
H	0.431847	-0.013145	-1.713539
H	3.242802	0.349289	1.514370
H	-2.095211	-1.327409	3.069221
H	0.441649	-2.717686	-0.082429
H	2.208012	-0.868296	-3.154425
H	5.009041	-0.514049	0.061996
H	2.981316	2.827850	-0.771996
H	4.511975	-1.130549	-2.285738
H	-4.064441	-2.149513	1.854608
H	-1.523133	-3.542362	-1.307735
H	-0.392941	4.904544	-2.171601
H	2.054082	4.289968	-2.659145

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	1.734829
N2	C8	1.449007
N2	C19	1.315594
N2	N3	1.346595
N3	C23	1.293285
N4	H42	1.014262
N4	C19	1.324607
N4	C23	1.355699
N5	C12	1.151202
C6	C7	1.548826
C6	C8	1.548314
C6	C9	1.522382
C6	C12	1.466323
C7	H26	1.091697
C7	C10	1.527449
C7	H25	1.092066
C8	H28	1.088126
C8	H27	1.087735
C9	C14	1.394869
C9	C13	1.389903
C10	H29	1.092239
C10	C11	1.502223
C10	H30	1.091057
C11	C16	1.390804
C11	C15	1.393250
C13	C17	1.389962
C13	H31	1.082511
C14	H32	1.083302
C14	C18	1.385411
C15	C21	1.384939
C15	H33	1.083658
C16	C22	1.387876
C16	H34	1.083026
C17	C20	1.385316
C17	H35	1.081917
C18	H36	1.081955
C18	C20	1.389303
C19	H37	1.078330
C20	H38	1.081944
C21	H39	1.081725
C21	C24	1.387316
C22	H40	1.081655
C22	C24	1.384253
C23	H41	1.076662

Solvation input


CPCM Dielectric	-0.13716250Eh
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	-1413.98805636	Eh
Nuclear Repulsion	2143.10505776	Eh
Electronic Energy	-3557.09311412	Eh
One Electron Energy	-6165.25141543	Eh
Two Electron Energy	2608.15830131	Eh
Potential Energy	-2823.01436810	Eh
Kinetic Energy	1409.02631174	Eh
Virial Ratio	2.00352140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.13067	-16.65181	6.47886
y	8.55268	-1.72553	6.82714
z	6.84399	-7.67802	-0.83402
μ [Debye]			24.01712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98805636	Eh
Dispersion correction	-0.02584812	Eh
Final Single Point Energy	-1414.01390448	Eh
CPCM Dielectric	-0.1371625	Eh
Nuclear Repulsion	2143.10505776	Eh

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