metconazole_cis_CONF20_water

Title:	metconazole_cis_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207756
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF20_water
Cl	5.236014	1.013640	0.944630
O	-1.716619	0.221337	-1.723271
N	-0.540380	-2.178806	-0.431123
N	-0.714280	-2.449215	-1.728883
N	-0.709989	-4.344184	-0.536879
C	-1.645254	0.054533	-0.321951
C	-3.020602	-0.432442	0.239105
C	-1.521421	1.468767	0.281432
C	-3.888998	0.833665	0.081164
C	-2.942061	2.040374	0.163094
C	-0.437699	-0.815266	0.047747
C	-0.483589	2.412997	-0.330743
C	-2.929259	-0.811242	1.721691
C	-3.661189	-1.599283	-0.511558
C	0.950032	2.081693	-0.022903
C	-0.545253	-3.313747	0.262285
C	1.851798	1.756722	-1.031959
C	1.411441	2.081384	1.292875
C	3.170655	1.429531	-0.747027
C	2.722863	1.756133	1.599297
C	-0.815502	-3.755776	-1.739424
C	3.593697	1.428009	0.571229
H	-1.281370	1.354812	1.342382
H	-4.669377	0.861559	0.844591
H	-4.402253	0.817689	-0.882536
H	-3.025945	2.656614	-0.735314
H	-3.164979	2.694201	1.007415
H	-0.301875	-0.864005	1.126096
H	0.472155	-0.384704	-0.368599
H	-0.696062	3.411486	0.062808
H	-0.626903	2.477920	-1.409788
H	-2.333044	-1.710911	1.887858
H	-2.511628	-0.019285	2.345097
H	-3.928191	-1.023555	2.106755
H	-4.689715	-1.723455	-0.165029
H	-3.711726	-1.428120	-1.587521
H	-3.161737	-2.553864	-0.338904
H	-1.627985	-0.645347	-2.142230
H	-0.411701	-3.349081	1.331792
H	1.522552	1.748141	-2.063821
H	0.738329	2.339143	2.101935
H	3.853943	1.176925	-1.546429
H	3.059292	1.760858	2.627308
H	-0.965440	-4.302396	-2.656968

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	1.734455
O2	C6	1.413016
O2	H38	0.966708
N3	C11	1.448828
N3	N4	1.336990
N3	C16	1.330011
N4	C21	1.310518
N5	C21	1.342934
N5	C16	1.314383
C6	C7	1.563173
C6	C8	1.542551
C6	C11	1.533433
C7	C9	1.543400
C7	C13	1.532936
C7	C14	1.528190
C8	C10	1.535889
C8	C12	1.530825
C8	H23	1.093721
C9	C10	1.536082
C9	H24	1.092058
C9	H25	1.091972
C10	H26	1.092669
C10	H27	1.090899
C11	H29	1.089294
C11	H28	1.087961
C12	C15	1.503262
C12	H30	1.094078
C12	H31	1.090455
C13	H32	1.092011
C13	H34	1.091429
C13	H33	1.090984
C14	H35	1.092413
C14	H37	1.091094
C14	H36	1.090664
C15	C18	1.394335
C15	C17	1.391755
C16	H39	1.078392
C17	C19	1.388389
C17	H40	1.083151
C18	C20	1.385464
C18	H41	1.083558
C19	C22	1.384473
C19	H42	1.081543
C20	C22	1.386701
C20	H43	1.081672
C21	H44	1.078500

Solvation input


CPCM Dielectric	-0.02728296Eh
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	-1360.84425462	Eh
Nuclear Repulsion	2020.13378292	Eh
Electronic Energy	-3380.97803754	Eh
One Electron Energy	-5872.46403560	Eh
Two Electron Energy	2491.48599805	Eh
Potential Energy	-2716.99665582	Eh
Kinetic Energy	1356.15240120	Eh
Virial Ratio	2.00345968
Dispersion correction	-0.026511041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.96723	36.06263	-0.90460
y	1.89034	-1.04039	0.84995
z	2.02125	-0.67892	1.34233
μ [Debye]			4.64709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84425462	Eh
Final Single Point Energy	-1360.87076566
CPCM Dielectric	-0.02728296	Eh
Nuclear Repulsion	2020.13378292	Eh
Dispersion correction	-0.026511041	Eh

Report data

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