oxpoconazole_CONF25_water

Title:	oxpoconazole_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211906
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF25_water
Cl	-5.313390	-0.907704	-0.053300
O	3.118677	1.580545	0.607161
O	2.242280	-1.992897	-1.855781
N	2.577214	-0.442777	-0.230675
N	0.601048	-1.708555	-0.316271
N	-0.901575	-2.615984	1.012473
C	2.066006	0.645965	0.669771
C	3.987445	-0.179942	-0.607080
C	4.321265	0.862861	0.453756
C	0.817730	1.314762	0.104749
C	1.882536	0.181460	2.112904
C	4.879983	-1.401148	-0.456814
C	4.105982	0.433895	-2.000732
C	0.363142	2.548012	0.876249
C	1.874840	-1.382140	-0.871515
C	-0.890655	3.168083	0.250503
C	-2.033105	2.194392	0.163934
C	-0.596915	-1.649445	-0.989226
C	0.357442	-2.313112	0.876280
C	-2.659659	1.732195	1.319786
C	-2.455813	1.684125	-1.059335
C	-1.508717	-2.190422	-0.140229
C	-3.670130	0.785702	1.263407
C	-3.470219	0.740471	-1.138764
C	-4.065861	0.297459	0.028294
H	4.637489	0.392207	1.393483
H	5.106221	1.547835	0.134428
H	-0.003416	0.599411	0.105314
H	1.004472	1.580185	-0.940840
H	2.674438	-0.496264	2.430793
H	0.928550	-0.317787	2.267943
H	1.900868	1.046342	2.775487
H	4.732844	-2.128525	-1.251720
H	4.721421	-1.895947	0.502022
H	5.923336	-1.083227	-0.495293
H	3.808244	-0.262204	-2.780979
H	3.498354	1.334732	-2.094592
H	5.144468	0.712315	-2.185159
H	0.146791	2.284403	1.914612
H	1.148769	3.304986	0.902190
H	-0.652137	3.541402	-0.748130
H	-1.184354	4.035706	0.846098
H	-0.688502	-1.203504	-1.964791
H	1.143850	-2.545955	1.576146
H	-2.353799	2.110440	2.288081
H	-1.983349	2.021441	-1.973862
H	-2.569859	-2.295219	-0.295378
H	-4.141606	0.436699	2.171995
H	-3.780302	0.353277	-2.099798

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	1.736492
O2	C7	1.409069
O2	C9	1.408837
O3	C15	1.215243
N4	C7	1.502497
N4	C8	1.483076
N4	C15	1.336566
N5	C15	1.427371
N5	C18	1.375310
N5	C19	1.359048
N6	C22	1.370564
N6	C19	1.302077
C7	C11	1.527108
C7	C10	1.524707
C8	C13	1.527453
C8	C9	1.524548
C8	C12	1.520049
C9	H26	1.097543
C9	H27	1.089640
C10	C14	1.524063
C10	H29	1.094796
C10	H28	1.089040
C11	H30	1.089712
C11	H32	1.089667
C11	H31	1.087830
C12	H35	1.091394
C12	H34	1.090566
C12	H33	1.087475
C13	H38	1.090864
C13	H37	1.090655
C13	H36	1.087192
C14	C16	1.532336
C14	H39	1.092930
C14	H40	1.091280
C16	C17	1.503583
C16	H42	1.092594
C16	H41	1.092486
C17	C20	1.393625
C17	C21	1.391201
C18	C22	1.358247
C18	H43	1.076559
C19	H44	1.078177
C20	C23	1.385669
C20	H45	1.083612
C21	C24	1.387736
C21	H46	1.083219
C22	H47	1.077532
C23	C25	1.385817
C23	H48	1.081492
C24	C25	1.383139
C24	H49	1.081507

Solvation input


CPCM Dielectric	-0.03686988Eh
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	-1513.51024392	Eh
Nuclear Repulsion	2505.01239134	Eh
Electronic Energy	-4018.52263527	Eh
One Electron Energy	-7047.29043469	Eh
Two Electron Energy	3028.76779942	Eh
Potential Energy	-3021.68146643	Eh
Kinetic Energy	1508.17122251	Eh
Virial Ratio	2.00354006
Dispersion correction	-0.032312563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.67834	-32.35616	2.32218
y	13.60393	-11.18199	2.42194
z	2.53102	-1.95571	0.57531
μ [Debye]			8.65306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51024392	Eh
Final Single Point Energy	-1513.54255649
CPCM Dielectric	-0.03686988	Eh
Nuclear Repulsion	2505.01239134	Eh
Dispersion correction	-0.032312563	Eh

Report data

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