metconazole_cis_CONF17_water

Title:	metconazole_cis_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466605
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_CONF17_water
Cl	-4.702864	4.485648	-1.476898
O	1.391480	-0.932987	1.810033
N	1.447899	-3.387200	0.470445
N	2.176951	-4.121324	-0.389629
N	2.449944	-4.826474	1.649813
C	1.280197	-0.896422	0.401083
C	2.639153	-0.525091	-0.267040
C	0.324460	0.227882	-0.075009
C	2.659364	0.999126	-0.062731
C	1.215852	1.473254	-0.267149
C	0.667847	-2.242801	0.020544
C	-0.869895	0.463968	0.851471
C	2.630529	-0.826348	-1.767808
C	3.869057	-1.171486	0.363642
C	-1.829919	1.468279	0.277673
C	1.605211	-3.804853	1.705821
C	-2.658241	1.131677	-0.791649
C	-1.909053	2.760996	0.786382
C	-3.540990	2.050111	-1.337681
C	-2.785537	3.696748	0.254012
C	2.783935	-4.994429	0.348240
C	-3.596803	3.329724	-0.805955
H	-0.071110	-0.075000	-1.049416
H	3.365189	1.479054	-0.742712
H	3.003610	1.241728	0.947992
H	0.958867	2.261536	0.442437
H	1.071905	1.895036	-1.261823
H	0.556842	-2.341463	-1.055005
H	-0.324314	-2.338972	0.462317
H	-0.523715	0.817383	1.824401
H	-1.401907	-0.475857	1.024116
H	1.775675	-0.390118	-2.286988
H	3.530176	-0.411916	-2.225920
H	2.631317	-1.897106	-1.973991
H	3.927454	-2.245793	0.187074
H	4.768533	-0.735375	-0.075944
H	3.926885	-1.001993	1.438693
H	1.804331	-0.122452	2.129619
H	1.124751	-3.427074	2.591848
H	-2.620380	0.131490	-1.207119
H	-1.279794	3.048256	1.619920
H	-4.178663	1.768256	-2.164726
H	-2.832774	4.695370	0.667094
H	3.457770	-5.755474	-0.006987
H	2.768123	-5.377408	2.439129

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	1.734847
O2	H38	0.964131
O2	C6	1.413811
N3	C16	1.313520
N3	N4	1.345430
N3	C11	1.456208
N4	C21	1.294292
N5	H45	1.013798
N5	C16	1.326808
N5	C21	1.354198
C6	C7	1.559178
C6	C11	1.527259
C6	C8	1.550534
C7	C13	1.530730
C7	C9	1.537982
C7	C14	1.525860
C8	C10	1.543518
C8	H23	1.094387
C8	C12	1.529897
C9	C10	1.533072
C9	H25	1.094953
C9	H24	1.091281
C10	H27	1.089953
C10	H26	1.091303
C11	H29	1.090319
C11	H28	1.085754
C12	C15	1.503174
C12	H30	1.091483
C12	H31	1.093670
C13	H32	1.091155
C13	H33	1.091323
C13	H34	1.090429
C14	H37	1.089865
C14	H35	1.090285
C14	H36	1.092010
C15	C18	1.391461
C15	C17	1.393868
C16	H39	1.076384
C17	H40	1.083708
C17	C19	1.385972
C18	C20	1.388263
C18	H41	1.083176
C19	C22	1.386815
C19	H42	1.081699
C20	H43	1.081718
C20	C22	1.384337
C21	H44	1.076768

Solvation input


CPCM Dielectric	-0.11846020Eh
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	-1361.30041974	Eh
Nuclear Repulsion	1969.59578614	Eh
Electronic Energy	-3330.89620588	Eh
One Electron Energy	-5751.04219055	Eh
Two Electron Energy	2420.14598466	Eh
Potential Energy	-2717.75189252	Eh
Kinetic Energy	1356.45147278	Eh
Virial Ratio	2.00357473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	30.47784	-25.86150	4.61634
y	-14.76980	7.20417	-7.56564
z	3.75105	-0.56274	3.18831
μ [Debye]			23.94082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.30041974	Eh
Dispersion correction	-0.02567527	Eh
Final Single Point Energy	-1361.32609501	Eh
CPCM Dielectric	-0.1184602	Eh
Nuclear Repulsion	1969.59578614	Eh

Report data

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