metconazole_cis_CONF25_water

Title:	metconazole_cis_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436277
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF25_water
Cl	5.013452	2.846669	1.334066
O	-2.349418	-0.808961	-1.791913
N	-1.120263	-2.749812	-0.137312
N	-0.036303	-2.793440	0.643306
N	0.337939	-3.896697	-1.272591
C	-2.309644	-0.582033	-0.396126
C	-3.551299	0.238486	0.069323
C	-1.094708	0.304190	0.013630
C	-3.112208	1.664256	-0.284201
C	-1.651897	1.741148	0.158153
C	-2.285637	-1.974911	0.228426
C	0.091615	0.234101	-0.957660
C	-3.763699	0.135561	1.583721
C	-4.843666	-0.159724	-0.632795
C	1.317386	0.896558	-0.392274
C	-0.879088	-3.402910	-1.272682
C	2.054762	0.273259	0.613714
C	1.749628	2.138497	-0.846687
C	3.187467	0.863367	1.150481
C	2.881366	2.748376	-0.321429
C	0.806060	-3.486816	-0.079537
C	3.592005	2.101906	0.674953
H	-0.741688	-0.040463	0.989281
H	-3.744117	2.417651	0.189675
H	-3.196740	1.832912	-1.363658
H	-1.088988	2.461314	-0.437816
H	-1.580769	2.078638	1.192706
H	-3.170583	-2.538598	-0.071726
H	-2.288589	-1.914278	1.312744
H	-0.168112	0.717481	-1.902363
H	0.335742	-0.801605	-1.199278
H	-4.166464	-0.835811	1.875519
H	-2.853873	0.300368	2.163810
H	-4.488697	0.886437	1.902953
H	-5.105667	-1.204730	-0.452373
H	-5.671463	0.445146	-0.257270
H	-4.799414	-0.008827	-1.711219
H	-2.376513	0.033931	-2.257344
H	-1.610732	-3.515980	-2.055685
H	1.743369	-0.696839	0.982894
H	1.202303	2.643651	-1.633223
H	3.748789	0.359872	1.925887
H	3.201160	3.712789	-0.691934
H	1.798456	-3.715343	0.276461

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	C22	1.734824
O2	H38	0.963238
O2	C6	1.414673
N3	C11	1.446490
N3	C16	1.331829
N3	N4	1.336502
N4	C21	1.308758
N5	C21	1.345555
N5	C16	1.313385
C6	C8	1.558641
C6	C11	1.526680
C6	C7	1.559359
C7	C9	1.533167
C7	C13	1.532680
C7	C14	1.523730
C8	C12	1.534822
C8	H23	1.093299
C8	C10	1.547965
C9	H24	1.091545
C9	H25	1.095818
C9	C10	1.527775
C10	H27	1.090531
C10	H26	1.091185
C11	H29	1.086016
C11	H28	1.091313
C12	H31	1.091176
C12	C15	1.503671
C12	H30	1.092510
C13	H33	1.091535
C13	H34	1.091488
C13	H32	1.091297
C14	H37	1.089829
C14	H35	1.092353
C14	H36	1.091849
C15	C18	1.391308
C15	C17	1.394359
C16	H39	1.077581
C17	H40	1.083674
C17	C19	1.385412
C18	H41	1.083229
C18	C20	1.388769
C19	H42	1.081593
C19	C22	1.386996
C20	C22	1.384091
C20	H43	1.081496
C21	H44	1.078800

Solvation input


CPCM Dielectric	-0.03013390Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1360.84396321	Eh
Nuclear Repulsion	1996.08875916	Eh
Electronic Energy	-3356.93272237	Eh
One Electron Energy	-5824.58522256	Eh
Two Electron Energy	2467.65250019	Eh
Potential Energy	-2716.99684531	Eh
Kinetic Energy	1356.15288210	Eh
Virial Ratio	2.00345911
Dispersion correction	-0.026042749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.59910	36.90347	-2.69563
y	-1.62436	2.70660	1.08224
z	-2.86855	2.77895	-0.08960
μ [Debye]			7.38684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84396321	Eh
Final Single Point Energy	-1360.87000596
CPCM Dielectric	-0.0301339	Eh
Nuclear Repulsion	1996.08875916	Eh
Dispersion correction	-0.026042749	Eh

Report data

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