metconazole_cis_CONF18_water

Title:	metconazole_cis_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207757
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_CONF18_water
Cl	4.940415	2.524021	2.007659
O	-2.422124	-0.313560	-1.917377
N	-1.126877	-2.674597	-0.708081
N	-0.898476	-2.768194	-2.022774
N	0.829735	-3.609718	-0.872852
C	-2.312673	-0.498201	-0.520663
C	-3.535912	0.214330	0.124800
C	-1.086264	0.267640	0.060178
C	-3.094893	1.679624	0.056458
C	-1.623110	1.661017	0.466844
C	-2.294013	-1.994659	-0.186175
C	0.116161	0.370181	-0.888496
C	-3.712039	-0.190595	1.592765
C	-4.850313	-0.033928	-0.604823
C	1.329288	0.915785	-0.188046
C	-0.086350	-3.167796	-0.040380
C	1.726009	2.241078	-0.337198
C	2.082260	0.098353	0.653380
C	2.832254	2.745627	0.333390
C	3.191220	0.580033	1.329953
C	0.285573	-3.329924	-2.068527
C	3.555756	1.907606	1.164429
H	-0.755053	-0.263466	0.959103
H	-3.706352	2.319765	0.695754
H	-3.202339	2.054688	-0.963884
H	-1.067023	2.469134	-0.010787
H	-1.515625	1.812942	1.541763
H	-3.182428	-2.488923	-0.581845
H	-2.278775	-2.151845	0.889350
H	-0.136787	1.012183	-1.734376
H	0.378278	-0.602798	-1.308998
H	-4.102469	-1.204391	1.697007
H	-2.790035	-0.131745	2.173707
H	-4.433663	0.474798	2.069806
H	-4.828008	0.313220	-1.636532
H	-5.123048	-1.092119	-0.610112
H	-5.658465	0.499192	-0.098963
H	-1.804514	-0.908723	-2.364783
H	-0.045626	-3.204153	1.036719
H	1.170067	2.899023	-0.993592
H	1.806086	-0.941569	0.783963
H	3.123208	3.778826	0.201667
H	3.762837	-0.073901	1.974244
H	0.767895	-3.554132	-3.006756

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	1.734441
O2	C6	1.413111
O2	H38	0.967385
N3	C11	1.448070
N3	N4	1.337664
N3	C16	1.331077
N4	C21	1.311337
N5	C21	1.343144
N5	C16	1.314350
C6	C8	1.558194
C6	C7	1.555840
C6	C11	1.533498
C7	C13	1.532940
C7	C9	1.531749
C7	C14	1.523690
C8	C10	1.547605
C8	C12	1.535032
C8	H23	1.095372
C9	C10	1.528041
C9	H25	1.092390
C9	H24	1.091953
C10	H26	1.091062
C10	H27	1.090910
C11	H28	1.090932
C11	H29	1.087057
C12	C15	1.503327
C12	H31	1.091886
C12	H30	1.091633
C13	H32	1.091368
C13	H34	1.091356
C13	H33	1.091352
C14	H36	1.092786
C14	H37	1.092347
C14	H35	1.088776
C15	C18	1.393973
C15	C17	1.391415
C16	H39	1.078482
C17	C19	1.388537
C17	H40	1.082966
C18	C20	1.385481
C18	H41	1.083864
C19	C22	1.384327
C19	H42	1.081437
C20	C22	1.386627
C20	H43	1.081428
C21	H44	1.078507

Solvation input


CPCM Dielectric	-0.02913763Eh
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	-1360.84556972	Eh
Nuclear Repulsion	1997.71689672	Eh
Electronic Energy	-3358.56246644	Eh
One Electron Energy	-5827.56823991	Eh
Two Electron Energy	2469.00577347	Eh
Potential Energy	-2716.99481014	Eh
Kinetic Energy	1356.14924043	Eh
Virial Ratio	2.00346299
Dispersion correction	-0.025986766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.97231	36.40403	-1.56828
y	-2.50871	2.21069	-0.29803
z	-2.20306	3.24911	1.04604
μ [Debye]			4.85113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84556972	Eh
Final Single Point Energy	-1360.87155648
CPCM Dielectric	-0.02913763	Eh
Nuclear Repulsion	1997.71689672	Eh
Dispersion correction	-0.025986766	Eh

Report data

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