fenbuconazole_CONF67_water

Title:	fenbuconazole_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209191
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_CONF67_water
Cl	3.788382	-3.183118	1.931603
N	-3.375912	0.407757	0.239123
N	-3.753878	-0.849493	0.490570
N	-4.519057	0.533713	2.083481
N	-0.525308	-1.777324	0.154697
C	-1.016085	0.680259	-0.593115
C	-0.645738	1.666498	0.539471
C	-2.540311	0.739388	-0.885970
C	-0.307730	1.008249	-1.903112
C	0.848821	1.925570	0.735638
C	1.635597	0.686219	1.052254
C	-0.708899	-0.688931	-0.170908
C	-0.373212	2.311221	-2.394681
C	0.370693	0.047476	-2.644075
C	2.496749	0.122360	0.117354
C	1.477011	0.043773	2.277868
C	0.232933	2.644590	-3.595976
C	0.979227	0.381981	-3.846916
C	-3.837801	1.215182	1.197327
C	0.913851	1.680340	-4.327072
C	3.164361	-1.065534	0.377644
C	2.134458	-1.141788	2.557590
C	-4.432219	-0.720079	1.599542
C	2.967958	-1.691935	1.595612
H	-1.076835	1.308874	1.477346
H	-1.132545	2.620682	0.327142
H	-2.790634	1.748866	-1.206962
H	-2.788383	0.062887	-1.700757
H	0.941101	2.643599	1.553275
H	1.261847	2.412049	-0.148940
H	-0.892068	3.084853	-1.841969
H	0.440621	-0.973599	-2.292662
H	2.647748	0.608167	-0.838481
H	0.820705	0.467345	3.028971
H	0.173099	3.662025	-3.958718
H	1.506250	-0.379950	-4.405682
H	-3.670792	2.280777	1.199267
H	1.389361	1.940871	-5.263223
H	3.826022	-1.492418	-0.363803
H	1.997147	-1.630304	3.512679
H	-4.893233	-1.569090	2.078969

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	1.734823
N2	C8	1.440154
N2	N3	1.336698
N2	C19	1.335452
N3	C23	1.306412
N4	C23	1.346749
N4	C19	1.309114
N5	C12	1.150793
C6	C8	1.553231
C6	C7	1.546795
C6	C9	1.524938
C6	C12	1.465368
C7	C10	1.529479
C7	H25	1.092405
C7	H26	1.092031
C8	H27	1.088459
C8	H28	1.087691
C9	C13	1.394154
C9	C14	1.390097
C10	C11	1.501750
C10	H29	1.092068
C10	H30	1.090748
C11	C16	1.392845
C11	C15	1.390524
C13	C17	1.386238
C13	H31	1.083148
C14	C18	1.388897
C14	H32	1.082116
C15	C21	1.387281
C15	H33	1.082788
C16	C22	1.384209
C16	H34	1.083654
C17	C20	1.388499
C17	H35	1.081821
C18	C20	1.385843
C18	H36	1.081902
C19	H37	1.078605
C20	H38	1.081834
C21	C24	1.383618
C21	H39	1.081559
C22	C24	1.386645
C22	H40	1.081525
C23	H41	1.078519

Solvation input


CPCM Dielectric	-0.04376300Eh
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	-1413.53115727	Eh
Nuclear Repulsion	2107.46540230	Eh
Electronic Energy	-3520.99655956	Eh
One Electron Energy	-6115.03981938	Eh
Two Electron Energy	2594.04325982	Eh
Potential Energy	-2822.29790891	Eh
Kinetic Energy	1408.76675164	Eh
Virial Ratio	2.00338197
Dispersion correction	-0.024609631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33558	7.40502	0.06944
y	20.07604	-16.25620	3.81985
z	-10.92989	9.05795	-1.87194
μ [Debye]			10.81391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53115727	Eh
Final Single Point Energy	-1413.5557669
CPCM Dielectric	-0.043763	Eh
Nuclear Repulsion	2107.4654023	Eh
Dispersion correction	-0.024609631	Eh

Report data

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