metconazole_cis_CONF7_water

Title:	metconazole_cis_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465566
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF7_water
Cl	-5.070940	0.992728	-0.765456
O	1.250235	0.310804	1.513510
N	0.391603	-2.085021	0.261475
N	0.147129	-2.229700	1.566713
N	0.259236	-4.224871	0.703931
C	1.613713	0.094357	0.161299
C	3.061413	-0.475956	0.039439
C	1.677783	1.428248	-0.638128
C	3.894366	0.800341	0.223736
C	3.152374	1.887223	-0.554057
C	0.506834	-0.791655	-0.404580
C	0.720351	2.531921	-0.173988
C	3.316422	-1.042081	-1.360611
C	3.447449	-1.529729	1.073661
C	-0.738181	2.197996	-0.308669
C	0.448548	-3.308510	-0.234936
C	-1.317749	2.071188	-1.570105
C	-1.538137	1.968351	0.806733
C	-2.645863	1.705175	-1.721657
C	-2.870675	1.602409	0.677117
C	0.081216	-3.524595	1.811592
C	-3.410998	1.465976	-0.590411
H	1.438466	1.200744	-1.680972
H	4.921652	0.656572	-0.115307
H	3.959795	1.060205	1.285423
H	3.237431	2.857744	-0.063040
H	3.567027	2.008319	-1.555072
H	0.671887	-1.013411	-1.455792
H	-0.463758	-0.303908	-0.321682
H	0.939496	3.413343	-0.782797
H	0.946312	2.814537	0.856084
H	4.379750	-1.258956	-1.474865
H	2.781942	-1.977842	-1.533730
H	3.040191	-0.353163	-2.160155
H	3.265167	-1.203802	2.097817
H	2.943337	-2.485690	0.923826
H	4.517316	-1.732204	0.991707
H	1.952419	0.779155	1.980433
H	0.621536	-3.494039	-1.282894
H	-0.721890	2.255148	-2.456351
H	-1.119506	2.070379	1.799940
H	-3.075332	1.607608	-2.709667
H	-3.473650	1.422516	1.556970
H	-0.097050	-3.915041	2.800275
H	0.129928	-1.424613	2.188302

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	C22	1.734939
O2	C6	1.416842
O2	H38	0.964589
N3	N4	1.335794
N3	C11	1.459350
N3	C16	1.321587
N4	H45	1.017268
N4	C21	1.319494
N5	C21	1.322494
N5	C16	1.325529
C6	C7	1.560750
C6	C8	1.556423
C6	C11	1.526570
C7	C13	1.531557
C7	C14	1.526131
C7	C9	1.535158
C8	C12	1.533035
C8	C10	1.546656
C8	H23	1.093871
C9	H24	1.091300
C9	H25	1.094984
C9	C10	1.528668
C10	H26	1.090983
C10	H27	1.090244
C11	H28	1.086952
C11	H29	1.089412
C12	H30	1.093425
C12	H31	1.091778
C12	C15	1.502318
C13	H32	1.091217
C13	H34	1.090955
C13	H33	1.091461
C14	H35	1.090115
C14	H37	1.091938
C14	H36	1.091073
C15	C18	1.391685
C15	C17	1.393987
C16	H39	1.078222
C17	C19	1.385937
C17	H40	1.083661
C18	H41	1.082646
C18	C20	1.387938
C19	H42	1.081724
C19	C22	1.386494
C20	H43	1.081703
C20	C22	1.384626
C21	H44	1.077832

Solvation input


CPCM Dielectric	-0.11327720Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1361.29041317	Eh
Nuclear Repulsion	2059.18170751	Eh
Electronic Energy	-3420.47212067	Eh
One Electron Energy	-5927.12021346	Eh
Two Electron Energy	2506.64809279	Eh
Potential Energy	-2717.73370613	Eh
Kinetic Energy	1356.44329297	Eh
Virial Ratio	2.00357340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.13499	-36.32998	2.80501
y	0.88058	-2.92714	-2.04656
z	0.13266	1.17140	1.30406
μ [Debye]			9.42766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29041317	Eh
Dispersion correction	-0.02787342	Eh
Final Single Point Energy	-1361.31828659	Eh
CPCM Dielectric	-0.1132772	Eh
Nuclear Repulsion	2059.18170751	Eh

Report data

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