metconazole_cis_CONF32_water

Title:	metconazole_cis_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207754
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_CONF32_water
Cl	4.760641	4.397019	1.452744
O	-1.417508	-0.775050	-1.848916
N	-1.760892	-3.339054	-0.584475
N	-2.425874	-4.051501	0.329685
N	-3.121207	-4.589617	-1.732325
C	-1.261920	-0.893056	-0.446343
C	-2.555164	-0.437311	0.294170
C	-0.204573	0.109291	0.067697
C	-2.456259	1.097710	0.162248
C	-0.958241	1.449418	0.113346
C	-0.797179	-2.325814	-0.207219
C	1.091573	0.154723	-0.743063
C	-2.528958	-0.823794	1.775441
C	-3.860431	-0.944290	-0.313881
C	2.033186	1.200472	-0.215373
C	-2.187032	-3.669802	-1.803077
C	2.211896	2.408864	-0.881989
C	2.723505	1.001837	0.978961
C	3.046869	3.397049	-0.379047
C	3.562576	1.975223	1.498862
C	-3.227413	-4.779691	-0.404781
C	3.714972	3.170341	0.812324
H	0.059260	-0.179226	1.089542
H	-2.976559	1.590555	0.984297
H	-2.958998	1.434847	-0.748750
H	-0.734293	2.048208	-0.773136
H	-0.644875	2.046639	0.968926
H	-0.559045	-2.485352	0.841249
H	0.118755	-2.510338	-0.770725
H	0.869786	0.362840	-1.791017
H	1.584198	-0.820999	-0.710245
H	-3.397555	-0.394524	2.278560
H	-2.577698	-1.903853	1.917615
H	-1.646251	-0.457122	2.300971
H	-4.026280	-2.005855	-0.130813
H	-4.699586	-0.414684	0.141870
H	-3.919684	-0.772974	-1.388222
H	-1.755007	0.101336	-2.064654
H	-1.788619	-3.240215	-2.706814
H	1.693219	2.589740	-1.815570
H	2.609288	0.068882	1.518325
H	3.171048	4.329059	-0.913835
H	4.090999	1.801343	2.426506
H	-3.913030	-5.485052	0.038427

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	1.734445
O2	C6	1.416102
O2	H38	0.963588
N3	C11	1.448351
N3	N4	1.336215
N3	C16	1.332659
N4	C21	1.308498
N5	C21	1.345281
N5	C16	1.312916
C6	C7	1.558378
C6	C8	1.544966
C6	C11	1.525110
C7	C9	1.543851
C7	C13	1.531084
C7	C14	1.526590
C8	C10	1.538194
C8	C12	1.529507
C8	H23	1.094083
C9	C10	1.539528
C9	H25	1.093767
C9	H24	1.090584
C10	H26	1.092956
C10	H27	1.089444
C11	H29	1.091111
C11	H28	1.086943
C12	C15	1.502891
C12	H31	1.093522
C12	H30	1.091196
C13	H32	1.091724
C13	H34	1.090780
C13	H33	1.090466
C14	H36	1.091958
C14	H35	1.089927
C14	H37	1.089527
C15	C18	1.393711
C15	C17	1.391591
C16	H39	1.077042
C17	C19	1.388035
C17	H40	1.083197
C18	C20	1.386296
C18	H41	1.083681
C19	C22	1.384602
C19	H42	1.081694
C20	C22	1.386674
C20	H43	1.081660
C21	H44	1.078906

Solvation input


CPCM Dielectric	-0.03076184Eh
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	-1360.84375933	Eh
Nuclear Repulsion	1952.34131787	Eh
Electronic Energy	-3313.18507720	Eh
One Electron Energy	-5736.46904526	Eh
Two Electron Energy	2423.28396806	Eh
Potential Energy	-2717.00274163	Eh
Kinetic Energy	1356.15898230	Eh
Virial Ratio	2.00345445
Dispersion correction	-0.025399424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.66879	26.92990	0.26111
y	-9.79675	11.00543	1.20869
z	-1.24725	1.32887	0.08162
μ [Debye]			3.14995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84375933	Eh
Final Single Point Energy	-1360.86915875
CPCM Dielectric	-0.03076184	Eh
Nuclear Repulsion	1952.34131787	Eh
Dispersion correction	-0.025399424	Eh

Report data

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