oxpoconazole_CONF386_octanol

Title:	oxpoconazole_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212019
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_CONF386_octanol
Cl	-6.354547	2.011845	-1.626237
O	2.852556	1.662008	-0.036742
O	2.031419	-1.658781	2.269037
N	2.440125	-0.517908	0.349816
N	1.884632	-2.798749	0.311661
N	0.764937	-4.321634	-0.815810
C	2.565103	0.799618	1.035667
C	2.935180	-0.430089	-1.050184
C	3.617373	0.939867	-0.966211
C	1.261242	1.267623	1.677178
C	3.715070	0.820182	2.040756
C	3.959252	-1.494095	-1.420261
C	1.811462	-0.374846	-2.080252
C	0.039874	1.231049	0.768745
C	2.132066	-1.606710	1.061543
C	-1.187376	1.781190	1.480971
C	-2.455952	1.823235	0.667584
C	2.573851	-3.977417	0.462237
C	0.790246	-3.074158	-0.449092
C	-2.573298	1.253466	-0.595879
C	-3.580070	2.455489	1.201014
C	1.877223	-4.894731	-0.260788
C	-3.766056	1.305745	-1.307183
C	-4.777065	2.518963	0.509419
C	-4.860677	1.938903	-0.747971
H	4.662589	0.843018	-0.647024
H	3.605376	1.465139	-1.920609
H	1.433570	2.292827	2.018519
H	1.074093	0.679990	2.576584
H	3.504397	0.211716	2.915710
H	3.873929	1.845432	2.376891
H	4.647028	0.462008	1.601071
H	4.505636	-1.158763	-2.303491
H	3.508363	-2.451519	-1.674532
H	4.689283	-1.651853	-0.625358
H	2.234195	-0.150833	-3.060415
H	1.285051	-1.321494	-2.175509
H	1.085192	0.403565	-1.847988
H	0.229002	1.813425	-0.136079
H	-0.154735	0.202626	0.453119
H	-0.972318	2.793508	1.836648
H	-1.374878	1.189247	2.382935
H	3.486101	-4.044289	1.031193
H	0.034636	-2.334653	-0.664077
H	-1.731813	0.753429	-1.057232
H	-3.521132	2.912046	2.182070
H	2.119797	-5.934435	-0.414511
H	-3.830587	0.853838	-2.287899
H	-5.632469	3.016697	0.946055

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	1.734451
O2	C7	1.405847
O2	C9	1.403690
O3	C15	1.212800
N4	C7	1.490599
N4	C8	1.487546
N4	C15	1.336767
N5	C15	1.429861
N5	C18	1.373665
N5	C19	1.360983
N6	C22	1.368821
N6	C19	1.300507
C7	C11	1.527433
C7	C10	1.526636
C8	C9	1.532716
C8	C13	1.525396
C8	C12	1.522429
C9	H26	1.097149
C9	H27	1.089463
C10	C14	1.522606
C10	H28	1.094191
C10	H29	1.090536
C11	H32	1.090943
C11	H31	1.090578
C11	H30	1.086351
C12	H33	1.091365
C12	H35	1.090735
C12	H34	1.088400
C13	H36	1.090690
C13	H38	1.089651
C13	H37	1.087348
C14	C16	1.521862
C14	H40	1.093227
C14	H39	1.092537
C16	C17	1.507532
C16	H42	1.095031
C16	H41	1.094323
C17	C21	1.395684
C17	C20	1.390951
C18	C22	1.359971
C18	H43	1.077211
C19	H44	1.078903
C20	C23	1.389733
C20	H45	1.082119
C21	C24	1.383882
C21	H46	1.083692
C22	H47	1.078637
C23	C25	1.382679
C23	H48	1.081752
C24	C25	1.387260
C24	H49	1.081714

Solvation input


CPCM Dielectric	-0.03134501Eh
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	-1513.52151485	Eh
Nuclear Repulsion	2380.09371854	Eh
Electronic Energy	-3893.61523339	Eh
One Electron Energy	-6796.92806566	Eh
Two Electron Energy	2903.31283227	Eh
Potential Energy	-3021.67619385	Eh
Kinetic Energy	1508.15467899	Eh
Virial Ratio	2.00355854
Dispersion correction	-0.028621267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.48807	-32.88778	2.60029
y	0.10307	1.27993	1.38300
z	3.52433	-3.85143	-0.32710
μ [Debye]			7.53212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52151485	Eh
Final Single Point Energy	-1513.55013612
CPCM Dielectric	-0.03134501	Eh
Nuclear Repulsion	2380.09371854	Eh
Dispersion correction	-0.028621267	Eh

Report data

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