oxpoconazole_CONF4_water

Title:	oxpoconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435664
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF4_water
Cl	-4.474838	-1.217565	0.359113
O	3.355629	1.573960	0.467055
O	0.068652	-0.632939	1.636628
N	1.802163	-0.041856	0.287224
N	0.297384	-1.734757	-0.326518
N	-0.578458	-2.632476	-2.136519
C	2.204790	1.117101	1.135733
C	2.926745	-0.449443	-0.603553
C	4.030182	0.431407	-0.003471
C	1.165069	2.229294	1.132894
C	2.558121	0.705408	2.565535
C	3.306260	-1.917810	-0.473898
C	2.729339	-0.069516	-2.068255
C	0.799780	2.783773	-0.240597
C	0.716151	-0.755452	0.618069
C	-0.620641	3.362451	-0.276770
C	-1.652038	2.280214	-0.124003
C	0.021071	-3.044538	-0.014216
C	-0.104297	-1.541005	-1.610149
C	-1.940496	1.435867	-1.194181
C	-2.282274	2.032282	1.091540
C	-0.496793	-3.580839	-1.148965
C	-2.808592	0.364520	-1.058356
C	-3.152347	0.963066	1.250054
C	-3.400605	0.131540	0.172149
H	4.559347	-0.088125	0.804306
H	4.766176	0.733148	-0.747422
H	1.543166	3.034262	1.768976
H	0.279472	1.849102	1.641582
H	1.672423	0.503739	3.160877
H	3.098161	1.524184	3.042146
H	3.191009	-0.181878	2.600824
H	3.336724	-2.237241	0.568586
H	4.304516	-2.059863	-0.891271
H	2.638512	-2.580544	-1.021762
H	2.417754	0.968225	-2.186246
H	3.677099	-0.191651	-2.593958
H	2.009520	-0.706512	-2.575664
H	1.509663	3.557204	-0.537583
H	0.864150	2.001730	-1.001184
H	-0.765819	3.879635	-1.227720
H	-0.738898	4.112366	0.509196
H	0.244786	-3.467784	0.950275
H	-0.063750	-0.577792	-2.089956
H	-1.475291	1.611729	-2.157428
H	-2.090363	2.678025	1.939823
H	-0.811216	-4.599144	-1.311289
H	-3.014016	-0.281154	-1.901023
H	-3.624383	0.783248	2.206340

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	C25	1.734652
O2	C7	1.407225
O2	C9	1.407780
O3	C15	1.213147
N4	C15	1.340932
N4	C8	1.491407
N4	C7	1.491730
N5	C15	1.423604
N5	C18	1.374557
N5	C19	1.358895
N6	C22	1.371614
N6	C19	1.301231
C7	C11	1.529270
C7	C10	1.522498
C8	C12	1.522151
C8	C13	1.525997
C8	C9	1.534134
C9	H26	1.096555
C9	H27	1.089127
C10	H28	1.093403
C10	C14	1.525569
C10	H29	1.089767
C11	H30	1.086077
C11	H31	1.090502
C11	H32	1.090444
C12	H33	1.090751
C12	H34	1.091281
C12	H35	1.088696
C13	H38	1.086907
C13	H37	1.090656
C13	H36	1.089914
C14	H39	1.091022
C14	H40	1.092807
C14	C16	1.534201
C16	H42	1.092749
C16	H41	1.092182
C16	C17	1.502782
C17	C20	1.393345
C17	C21	1.391479
C18	H43	1.076768
C18	C22	1.357740
C19	H44	1.076865
C20	C23	1.385577
C20	H45	1.084061
C21	H46	1.083235
C21	C24	1.387579
C22	H47	1.078033
C23	H48	1.081287
C23	C25	1.385244
C24	H49	1.081497
C24	C25	1.383816

Solvation input


CPCM Dielectric	-0.03543357Eh
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	-1513.50923069	Eh
Nuclear Repulsion	2580.79842273	Eh
Electronic Energy	-4094.30765342	Eh
One Electron Energy	-7199.67702445	Eh
Two Electron Energy	3105.36937103	Eh
Potential Energy	-3021.68856458	Eh
Kinetic Energy	1508.17933389	Eh
Virial Ratio	2.00353399
Dispersion correction	-0.034308053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.28895	-29.28103	3.00792
y	11.35449	-10.25243	1.10206
z	-1.71960	1.82779	0.10818
μ [Debye]			8.14718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50923069	Eh
Final Single Point Energy	-1513.54353874
CPCM Dielectric	-0.03543357	Eh
Nuclear Repulsion	2580.79842273	Eh
Dispersion correction	-0.034308053	Eh

Report data

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