metconazole_cis_CONF37_water

Title:	metconazole_cis_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436275
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_CONF37_water
Cl	5.022206	2.911864	1.287241
O	-2.364878	-0.783720	-1.774172
N	-1.144042	-2.796128	-0.060221
N	-0.011916	-2.793953	0.649618
N	0.228984	-4.046149	-1.194725
C	-2.280338	-0.603242	-0.373622
C	-3.522124	0.233526	0.041341
C	-1.067988	0.292152	0.022361
C	-3.075976	1.646025	-0.348883
C	-1.624235	1.732381	0.116203
C	-2.276342	-1.976914	0.311757
C	0.127235	0.199664	-0.937566
C	-3.755908	0.171372	1.555252
C	-4.809305	-0.181644	-0.663118
C	1.348480	0.884318	-0.390556
C	-0.982128	-3.539993	-1.155487
C	2.088900	0.293245	0.631823
C	1.770342	2.116604	-0.879312
C	3.215748	0.907673	1.153585
C	2.895664	2.750006	-0.369190
C	0.776720	-3.552691	-0.069412
C	3.609855	2.136663	0.645663
H	-0.721339	-0.027874	1.008566
H	-3.712296	2.414210	0.095223
H	-3.137284	1.768793	-1.432941
H	-1.048459	2.435530	-0.487759
H	-1.568230	2.096051	1.143232
H	-3.181327	-2.526623	0.048880
H	-2.251225	-1.883186	1.393937
H	-0.131875	0.653425	-1.897313
H	0.393712	-0.841876	-1.140216
H	-4.485005	0.931344	1.841958
H	-4.164733	-0.790835	1.868520
H	-2.855320	0.351823	2.145035
H	-5.069076	-1.224540	-0.470428
H	-5.640332	0.423423	-0.297039
H	-4.759590	-0.042773	-1.741592
H	-1.507331	-1.040766	-2.127100
H	-1.767490	-3.708889	-1.875355
H	1.785353	-0.669789	1.025228
H	1.220065	2.595037	-1.680198
H	3.781149	0.430550	1.942551
H	3.208028	3.706786	-0.765057
H	1.788095	-3.766309	0.239271

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	1.734155
O2	C6	1.414659
O2	H38	0.962298
N3	C11	1.446230
N3	C16	1.333851
N3	N4	1.336258
N4	C21	1.309440
N5	C21	1.345305
N5	C16	1.313212
C6	C8	1.558309
C6	C11	1.535166
C6	C7	1.553836
C7	C9	1.531821
C7	C13	1.533116
C7	C14	1.524947
C8	C12	1.535764
C8	H23	1.093244
C8	C10	1.546763
C9	C10	1.526864
C9	H25	1.092709
C9	H24	1.091898
C10	H27	1.090954
C10	H26	1.091195
C11	H29	1.086522
C11	H28	1.091001
C12	H31	1.094021
C12	C15	1.503134
C12	H30	1.092772
C13	H34	1.091543
C13	H32	1.091485
C13	H33	1.091383
C14	H37	1.088514
C14	H35	1.091899
C14	H36	1.091204
C15	C18	1.391179
C15	C17	1.393861
C16	H39	1.078670
C17	H40	1.083671
C17	C19	1.385476
C18	H41	1.083107
C18	C20	1.388442
C19	H42	1.081569
C19	C22	1.386983
C20	C22	1.384263
C20	H43	1.081531
C21	H44	1.078794

Solvation input


CPCM Dielectric	-0.02818795Eh
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	-1360.84378071	Eh
Nuclear Repulsion	1993.28195444	Eh
Electronic Energy	-3354.12573515	Eh
One Electron Energy	-5818.63245324	Eh
Two Electron Energy	2464.50671809	Eh
Potential Energy	-2716.99554125	Eh
Kinetic Energy	1356.15176054	Eh
Virial Ratio	2.00345980
Dispersion correction	-0.025963122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.65433	36.75612	-1.89821
y	-2.71824	2.98021	0.26197
z	-2.79263	2.87769	0.08506
μ [Debye]			4.87540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84378071	Eh
Final Single Point Energy	-1360.86974383
CPCM Dielectric	-0.02818795	Eh
Nuclear Repulsion	1993.28195444	Eh
Dispersion correction	-0.025963122	Eh

Report data

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