metconazole_cis_CONF13_water

Title:	metconazole_cis_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436283
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_CONF13_water
Cl	4.952238	2.857851	1.381161
O	-2.297411	-0.904863	-1.897773
N	-1.166480	-2.808167	0.043167
N	-0.751898	-3.158840	-1.180673
N	0.739050	-3.810014	0.356196
C	-2.263491	-0.661163	-0.509775
C	-3.462464	0.261800	-0.131379
C	-0.985433	0.108404	-0.016792
C	-2.920447	1.021213	1.082612
C	-1.491462	1.370288	0.693798
C	-2.358588	-2.007710	0.233437
C	0.055589	0.383397	-1.102938
C	-4.760514	-0.475756	0.183984
C	-3.750703	1.252542	-1.265871
C	1.290322	1.006119	-0.515899
C	-0.262786	-3.192428	0.941440
C	2.205264	0.225666	0.188479
C	1.537415	2.371201	-0.621508
C	3.330802	0.783006	0.774384
C	2.658571	2.950012	-0.042689
C	0.392009	-3.751973	-0.939999
C	3.546533	2.147523	0.653583
H	-0.494289	-0.504280	0.746708
H	-2.920968	0.373879	1.965870
H	-3.529289	1.892910	1.329745
H	-1.477580	2.231561	0.020769
H	-0.871986	1.634858	1.550910
H	-3.216549	-2.583655	-0.113265
H	-2.465258	-1.860992	1.306990
H	-0.362379	1.041620	-1.867512
H	0.334998	-0.547812	-1.603076
H	-4.682385	-1.116516	1.063268
H	-5.554222	0.245060	0.389442
H	-5.093225	-1.090517	-0.654916
H	-4.454480	2.008713	-0.912176
H	-2.864924	1.777876	-1.624773
H	-4.210439	0.763416	-2.124594
H	-1.685708	-1.629359	-2.099178
H	-0.377533	-3.014998	1.999016
H	2.043115	-0.842498	0.282672
H	0.847493	3.002285	-1.168152
H	4.030132	0.159630	1.314787
H	2.833073	4.013091	-0.138546
H	0.992329	-4.163854	-1.735714

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	1.734918
O2	C6	1.409638
O2	H38	0.969350
N3	C11	1.448467
N3	N4	1.338893
N3	C16	1.330870
N4	C21	1.310822
N5	C16	1.314381
N5	C21	1.343104
C6	C8	1.571209
C6	C11	1.540973
C6	C7	1.559673
C7	C14	1.533533
C7	C9	1.531099
C7	C13	1.525902
C8	C10	1.534065
C8	H23	1.095233
C8	C12	1.529399
C9	C10	1.521522
C9	H25	1.091613
C9	H24	1.095074
C10	H27	1.090132
C10	H26	1.093139
C11	H29	1.088770
C11	H28	1.089960
C12	H30	1.092029
C12	C15	1.502319
C12	H31	1.093324
C13	H33	1.091678
C13	H32	1.090788
C13	H34	1.091962
C14	H36	1.090592
C14	H35	1.091878
C14	H37	1.089957
C15	C17	1.393691
C15	C18	1.391279
C16	H39	1.078478
C17	C19	1.385911
C17	H40	1.084499
C18	H41	1.083088
C18	C20	1.388180
C19	C22	1.386737
C19	H42	1.081525
C20	H43	1.081562
C20	C22	1.384652
C21	H44	1.078514

Solvation input


CPCM Dielectric	-0.02921482Eh
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	-1360.84455319	Eh
Nuclear Repulsion	1998.20983843	Eh
Electronic Energy	-3359.05439162	Eh
One Electron Energy	-5828.57868753	Eh
Two Electron Energy	2469.52429591	Eh
Potential Energy	-2716.99516828	Eh
Kinetic Energy	1356.15061509	Eh
Virial Ratio	2.00346122
Dispersion correction	-0.026035370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.93092	36.19925	-1.73166
y	-2.05700	2.01655	-0.04045
z	-3.87972	4.89338	1.01366
μ [Debye]			5.10124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84455319	Eh
Final Single Point Energy	-1360.87058856
CPCM Dielectric	-0.02921482	Eh
Nuclear Repulsion	1998.20983843	Eh
Dispersion correction	-0.026035370	Eh

Report data

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