oxpoconazole_CONF178_octanol

Title:	oxpoconazole_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212167
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_CONF178_octanol
Cl	-5.025977	1.239422	-2.419456
O	1.899811	1.497708	-0.592750
O	2.081368	-1.305315	2.444133
N	1.929068	-0.580039	0.297617
N	1.858738	-2.866261	0.811897
N	0.927999	-4.763306	0.199346
C	1.852686	0.865966	0.664611
C	2.124359	-0.733229	-1.167775
C	2.631887	0.676864	-1.464280
C	0.498418	1.181027	1.294604
C	3.038765	1.323529	1.509153
C	3.179033	-1.752059	-1.573417
C	0.810606	-0.973864	-1.906020
C	0.232035	2.666606	1.507595
C	1.970385	-1.512026	1.254048
C	-1.217147	2.935055	1.929578
C	-2.207563	2.531336	0.872781
C	2.793959	-3.845771	1.036083
C	0.747414	-3.480783	0.325508
C	-2.341391	3.282547	-0.293381
C	-2.973644	1.376370	0.997921
C	2.205911	-5.002160	0.626578
C	-3.203958	2.896438	-1.306956
C	-3.842993	0.971107	-0.005413
C	-3.947997	1.736497	-1.154051
H	3.713050	0.751213	-1.287295
H	2.435472	0.984148	-2.491377
H	0.416376	0.661882	2.251338
H	-0.270329	0.760343	0.640951
H	2.962133	0.997236	2.542417
H	3.080613	2.413117	1.505093
H	3.985242	0.956510	1.108669
H	4.068458	-1.692407	-0.944987
H	3.489538	-1.535359	-2.597512
H	2.815028	-2.777569	-1.568577
H	0.053321	-0.234595	-1.643957
H	0.977839	-0.910729	-2.982204
H	0.402864	-1.962747	-1.708625
H	0.893531	3.062863	2.281839
H	0.444870	3.229904	0.595711
H	-1.325228	4.000351	2.147312
H	-1.432186	2.404874	2.860915
H	3.773258	-3.630641	1.429475
H	-0.167317	-2.944805	0.128107
H	-1.761465	4.189355	-0.420008
H	-2.892287	0.771666	1.893309
H	2.633894	-5.992342	0.618505
H	-3.293165	3.494552	-2.203991
H	-4.426376	0.067695	0.112149

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	1.735043
O2	C7	1.407933
O2	C9	1.403312
O3	C15	1.212992
N4	C7	1.493804
N4	C8	1.486264
N4	C15	1.336064
N5	C15	1.428956
N5	C18	1.372712
N5	C19	1.359872
N6	C22	1.368443
N6	C19	1.301304
C7	C10	1.526498
C7	C11	1.526237
C8	C9	1.527698
C8	C13	1.526060
C8	C12	1.521479
C9	H26	1.098073
C9	H27	1.089922
C10	C14	1.524228
C10	H29	1.093256
C10	H28	1.091596
C11	H32	1.091288
C11	H31	1.090399
C11	H30	1.086266
C12	H34	1.091853
C12	H33	1.090669
C12	H35	1.088207
C13	H37	1.090928
C13	H36	1.090264
C13	H38	1.087708
C14	C16	1.533057
C14	H40	1.092765
C14	H39	1.092726
C16	C17	1.503573
C16	H42	1.093034
C16	H41	1.092678
C17	C20	1.393615
C17	C21	1.391577
C18	C22	1.360415
C18	H43	1.077063
C19	H44	1.078412
C20	C23	1.385798
C20	H45	1.083812
C21	C24	1.388051
C21	H46	1.083515
C22	H47	1.078747
C23	C25	1.386520
C23	H48	1.081836
C24	C25	1.384275
C24	H49	1.081809

Solvation input


CPCM Dielectric	-0.03088513Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52193830	Eh
Nuclear Repulsion	2421.95588818	Eh
Electronic Energy	-3935.47782648	Eh
One Electron Energy	-6880.94692454	Eh
Two Electron Energy	2945.46909806	Eh
Potential Energy	-3021.68048148	Eh
Kinetic Energy	1508.15854318	Eh
Virial Ratio	2.00355625
Dispersion correction	-0.028791293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.10407	-24.37115	1.73291
y	4.86751	-3.13666	1.73085
z	5.27641	-5.97751	-0.70110
μ [Debye]			6.47554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5219383	Eh
Final Single Point Energy	-1513.5507296
CPCM Dielectric	-0.03088513	Eh
Nuclear Repulsion	2421.95588818	Eh
Dispersion correction	-0.028791293	Eh

Report data

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