metconazole_cis_CONF16_water

Title:	metconazole_cis_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465574
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_CONF16_water
Cl	-4.755362	3.287504	-1.309874
O	2.144185	-1.205391	1.821762
N	1.037892	-2.875345	-0.081460
N	-0.008458	-2.814366	-0.925951
N	-0.500046	-4.008465	0.825089
C	2.217344	-0.783668	0.477705
C	3.491256	0.073651	0.175481
C	1.006588	0.097639	-0.002606
C	3.027230	0.945901	-0.992839
C	1.616930	1.368032	-0.606113
C	2.251011	-2.100811	-0.306714
C	-0.061051	0.354144	1.063088
C	4.739663	-0.733946	-0.161596
C	3.818111	0.961754	1.382643
C	-1.239267	1.091772	0.492815
C	0.749498	-3.590965	0.981967
C	-1.402950	2.459746	0.687371
C	-2.190277	0.418075	-0.271757
C	-2.478979	3.144329	0.138631
C	-3.270793	1.082616	-0.829511
C	-0.939052	-3.510294	-0.355907
C	-3.404469	2.446528	-0.618705
H	0.512374	-0.429355	-0.822595
H	3.002773	0.355370	-1.914863
H	3.700106	1.787577	-1.168379
H	1.645584	2.177730	0.127799
H	1.038495	1.732961	-1.455260
H	3.086210	-2.726688	0.004508
H	2.327946	-1.933039	-1.378305
H	0.359087	0.935531	1.888826
H	-0.405615	-0.596002	1.480221
H	4.636672	-1.301540	-1.087656
H	5.589783	-0.062100	-0.293259
H	5.000760	-1.431276	0.637294
H	4.574542	1.694105	1.096135
H	2.960097	1.520764	1.762051
H	4.229426	0.383524	2.210977
H	2.029676	-0.442167	2.398672
H	1.401181	-3.826386	1.805611
H	-0.681775	3.007047	1.281983
H	-2.092101	-0.649501	-0.432905
H	-2.589645	4.207373	0.304859
H	-4.000361	0.541113	-1.416279
H	-1.923378	-3.687225	-0.754703
H	-1.016474	-4.598568	1.467612

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	1.734897
O2	C6	1.410564
O2	H38	0.963560
N3	C11	1.456812
N3	N4	1.346006
N3	C16	1.313834
N4	C21	1.294323
N5	H45	1.013783
N5	C16	1.326754
N5	C21	1.354862
C6	C7	1.564988
C6	C11	1.533399
C6	C8	1.572683
C7	C14	1.533884
C7	C9	1.530069
C7	C13	1.524583
C8	C12	1.530148
C8	H23	1.092864
C8	C10	1.533179
C9	H24	1.095196
C9	H25	1.091785
C9	C10	1.522070
C10	H26	1.093187
C10	H27	1.090326
C11	H28	1.089100
C11	H29	1.087370
C12	H31	1.093390
C12	H30	1.093787
C12	C15	1.502498
C13	H32	1.091035
C13	H33	1.091520
C13	H34	1.092092
C14	H37	1.090719
C14	H36	1.092076
C14	H35	1.091152
C15	C18	1.393864
C15	C17	1.391401
C16	H39	1.076338
C17	H40	1.083141
C17	C19	1.388383
C18	C20	1.385720
C18	H41	1.084124
C19	H42	1.081638
C19	C22	1.384563
C20	C22	1.386566
C20	H43	1.081569
C21	H44	1.076680

Solvation input


CPCM Dielectric	-0.12039468Eh
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	-1361.30005791	Eh
Nuclear Repulsion	2015.80515705	Eh
Electronic Energy	-3377.10521496	Eh
One Electron Energy	-5842.68336776	Eh
Two Electron Energy	2465.57815280	Eh
Potential Energy	-2717.74796781	Eh
Kinetic Energy	1356.44790990	Eh
Virial Ratio	2.00357710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.60997	-35.88308	1.72689
y	-7.79432	1.29321	-6.50112
z	7.10803	-5.01413	2.09390
μ [Debye]			17.90679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.30005791	Eh
Dispersion correction	-0.02648626	Eh
Final Single Point Energy	-1361.32654417	Eh
CPCM Dielectric	-0.12039468	Eh
Nuclear Repulsion	2015.80515705	Eh

Report data

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