metconazole_cis_CONF24_water

Title:	metconazole_cis_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436278
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_CONF24_water
Cl	4.944567	4.008862	1.775963
O	-1.521086	-0.577172	-1.858973
N	-1.670426	-3.265641	-0.653162
N	-2.126428	-3.337504	-1.908226
N	-3.041662	-4.953448	-0.658826
C	-1.344978	-0.800525	-0.474793
C	-2.648842	-0.448206	0.305231
C	-0.333796	0.248500	0.034722
C	-2.637934	1.085323	0.209994
C	-1.169232	1.510133	0.335158
C	-0.779538	-2.204250	-0.233172
C	0.847917	0.500059	-0.906161
C	-2.565464	-0.869730	1.775000
C	-3.935631	-1.013916	-0.289580
C	1.883396	1.377651	-0.261280
C	-2.229399	-4.227645	0.076272
C	1.976749	2.732867	-0.563552
C	2.763234	0.855317	0.685280
C	2.911811	3.550064	0.057090
C	3.705969	1.652462	1.314807
C	-2.944614	-4.359895	-1.859698
C	3.769591	3.000072	0.994502
H	0.076237	-0.130615	0.976321
H	-3.276371	1.535783	0.972760
H	-3.039346	1.395119	-0.757432
H	-0.936287	2.318755	-0.360429
H	-0.943795	1.889833	1.332424
H	-0.567501	-2.364928	0.821604
H	0.164511	-2.319323	-0.768852
H	0.497201	0.966286	-1.827593
H	1.313422	-0.448495	-1.188743
H	-3.431408	-0.483897	2.316296
H	-2.578727	-1.954340	1.898883
H	-1.676956	-0.490772	2.282517
H	-4.025795	-0.814749	-1.357510
H	-4.044705	-2.088125	-0.130445
H	-4.794257	-0.541783	0.193184
H	-1.954557	-1.352949	-2.244763
H	-2.010070	-4.374646	1.121862
H	1.313851	3.166932	-1.302054
H	2.719464	-0.197952	0.936638
H	2.967737	4.600771	-0.193150
H	4.381989	1.225770	2.043289
H	-3.487451	-4.690027	-2.731094

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	1.734620
O2	C6	1.413101
O2	H38	0.968794
N3	C16	1.330405
N3	N4	1.337269
N3	C11	1.447972
N4	C21	1.310369
N5	C21	1.343063
N5	C16	1.314127
C6	C7	1.559688
C6	C8	1.543550
C6	C11	1.532497
C7	C13	1.531292
C7	C9	1.536522
C7	C14	1.526320
C8	C10	1.542703
C8	H23	1.094744
C8	C12	1.531335
C9	C10	1.534019
C9	H24	1.091938
C9	H25	1.092254
C10	H27	1.090657
C10	H26	1.091776
C11	H29	1.091523
C11	H28	1.087810
C12	H30	1.090599
C12	H31	1.093756
C12	C15	1.502749
C13	H34	1.091160
C13	H32	1.091663
C13	H33	1.091743
C14	H36	1.091396
C14	H37	1.092341
C14	H35	1.090079
C15	C17	1.391651
C15	C18	1.393888
C16	H39	1.078412
C17	C19	1.388290
C17	H40	1.083158
C18	H41	1.083731
C18	C20	1.385819
C19	C22	1.384565
C19	H42	1.081542
C20	H43	1.081552
C20	C22	1.386613
C21	H44	1.078420

Solvation input


CPCM Dielectric	-0.02980929Eh
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	-1360.84651796	Eh
Nuclear Repulsion	1953.75349873	Eh
Electronic Energy	-3314.60001669	Eh
One Electron Energy	-5739.64003444	Eh
Two Electron Energy	2425.04001775	Eh
Potential Energy	-2717.00300604	Eh
Kinetic Energy	1356.15648809	Eh
Virial Ratio	2.00345832
Dispersion correction	-0.025290423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51808	28.39544	-0.12264
y	-10.10103	9.64870	-0.45234
z	-0.79756	1.80142	1.00386
μ [Debye]			2.81600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84651796	Eh
Final Single Point Energy	-1360.87180838
CPCM Dielectric	-0.02980929	Eh
Nuclear Repulsion	1953.75349873	Eh
Dispersion correction	-0.025290423	Eh

Report data

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