fenbuconazole_CONF11_octanol

Title:	fenbuconazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466535
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_CONF11_octanol
Cl	-4.127610	-3.527662	-0.864100
N	0.841923	3.137763	-0.152122
N	1.984701	3.182446	-0.857550
N	0.374705	4.181047	-1.925324
N	-1.664567	0.765739	-0.428794
C	0.564931	0.904847	0.926951
C	0.384011	0.305932	2.343624
C	0.768622	2.431439	1.110625
C	1.737898	0.290761	0.174674
C	0.359999	-1.220186	2.416357
C	-0.753703	-1.847645	1.625796
C	-0.681592	0.759430	0.168610
C	1.613168	-0.212869	-1.113902
C	2.986559	0.256943	0.792488
C	-0.492700	-2.575782	0.469616
C	-2.081236	-1.677763	2.013480
C	2.713867	-0.746718	-1.772457
C	4.083651	-0.276384	0.136266
C	-0.140426	3.737986	-0.788835
C	3.951318	-0.782005	-1.150789
C	-1.521811	-3.098461	-0.300707
C	-3.122569	-2.190500	1.258606
C	1.683340	3.823650	-1.938697
C	-2.831464	-2.891788	0.097334
H	-0.531093	0.717359	2.775901
H	1.204499	0.670894	2.965121
H	-0.055945	2.856187	1.681591
H	1.693946	2.619054	1.651080
H	0.261232	-1.486121	3.471590
H	1.319261	-1.623513	2.088213
H	0.658152	-0.199971	-1.624009
H	3.116025	0.648903	1.794176
H	0.531294	-2.735579	0.154619
H	-2.313548	-1.125987	2.917119
H	2.596524	-1.136617	-2.775231
H	5.045048	-0.297001	0.633012
H	-1.157106	3.851663	-0.448181
H	4.808255	-1.200328	-1.662690
H	-1.299337	-3.657362	-1.199939
H	-4.147784	-2.044869	1.572152
H	2.363663	4.052287	-2.741596
H	-0.124954	4.696337	-2.642445

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	1.734556
N2	N3	1.343714
N2	C8	1.448722
N2	C19	1.315553
N3	C23	1.292610
N4	C19	1.324111
N4	H42	1.014616
N4	C23	1.356627
N5	C12	1.150292
C6	C9	1.522785
C6	C8	1.551035
C6	C12	1.466304
C6	C7	1.548675
C7	C10	1.528039
C7	H25	1.092498
C7	H26	1.092088
C8	H28	1.087895
C8	H27	1.089185
C9	C13	1.389111
C9	C14	1.393554
C10	C11	1.503005
C10	H29	1.092700
C10	H30	1.091116
C11	C16	1.393378
C11	C15	1.391064
C13	C17	1.389326
C13	H31	1.082789
C14	C18	1.385163
C14	H32	1.083408
C15	H33	1.083200
C15	C21	1.387682
C16	C22	1.384597
C16	H34	1.083969
C17	C20	1.385280
C17	H35	1.082288
C18	H36	1.082343
C18	C20	1.389127
C19	H37	1.078242
C20	H38	1.082302
C21	H39	1.081889
C21	C24	1.384320
C22	H40	1.081936
C22	C24	1.387480
C23	H41	1.076922

Solvation input


CPCM Dielectric	-0.11747268Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1413.99257765	Eh
Nuclear Repulsion	2144.40210172	Eh
Electronic Energy	-3558.39467937	Eh
One Electron Energy	-6168.37728629	Eh
Two Electron Energy	2609.98260692	Eh
Potential Energy	-2823.02550787	Eh
Kinetic Energy	1409.03293021	Eh
Virial Ratio	2.00351989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.65163	-16.13738	2.51425
y	10.16680	-2.56594	7.60086
z	8.82189	-9.34063	-0.51874
μ [Debye]			20.39207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99257765	Eh
Dispersion correction	-0.02561729	Eh
Final Single Point Energy	-1414.01819495	Eh
CPCM Dielectric	-0.11747268	Eh
Nuclear Repulsion	2144.40210172	Eh

Report data

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