oxpoconazole_CONF199_octanol

Title:	oxpoconazole_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212145
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_CONF199_octanol
Cl	-5.446148	1.575932	-2.096808
O	1.507487	1.421816	-0.213849
O	2.107390	-1.681688	2.446563
N	1.820590	-0.727877	0.405725
N	2.109100	-3.045949	0.636406
N	2.941738	-5.038462	0.218500
C	1.546210	0.637031	0.953621
C	2.050566	-0.661220	-1.061651
C	2.354796	0.832215	-1.164316
C	0.170439	0.667156	1.619707
C	2.668262	1.137752	1.861540
C	3.244710	-1.459394	-1.563773
C	0.793268	-0.989356	-1.861525
C	-0.270112	2.001655	2.217749
C	2.014726	-1.755267	1.239049
C	-0.659289	3.108828	1.230984
C	-1.844850	2.743312	0.381521
C	1.116224	-3.754552	0.004678
C	3.176811	-3.878082	0.758040
C	-3.134024	2.817041	0.906170
C	-1.699412	2.294891	-0.928839
C	1.655826	-4.978748	-0.245188
C	-4.244351	2.461171	0.156255
C	-2.797627	1.933390	-1.696827
C	-4.064817	2.019561	-1.145300
H	3.412714	1.034337	-0.952740
H	2.122528	1.238203	-2.148304
H	0.176806	-0.064911	2.427736
H	-0.568875	0.317804	0.894004
H	3.652567	0.920389	1.444100
H	2.623768	0.704939	2.856911
H	2.588714	2.220236	1.963747
H	4.111883	-1.352865	-0.911411
H	3.527113	-1.071438	-2.544385
H	3.029898	-2.517687	-1.698593
H	0.531927	-2.043322	-1.801375
H	-0.065866	-0.406895	-1.527440
H	0.961099	-0.763924	-2.915706
H	-1.135207	1.797085	2.854417
H	0.498877	2.384126	2.892825
H	0.185602	3.376860	0.598565
H	-0.901387	4.001118	1.813071
H	0.129288	-3.356549	-0.154938
H	4.096965	-3.563499	1.225801
H	-3.283019	3.167533	1.920959
H	-0.711579	2.224011	-1.364506
H	1.181057	-5.820931	-0.723756
H	-5.235823	2.533129	0.582971
H	-2.660419	1.590628	-2.713696

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	1.735007
O2	C7	1.407257
O2	C9	1.403193
O3	C15	1.213297
N4	C7	1.496144
N4	C8	1.486783
N4	C15	1.337030
N5	C15	1.427566
N5	C18	1.373682
N5	C19	1.359135
N6	C22	1.368262
N6	C19	1.301094
C7	C10	1.528831
C7	C11	1.527756
C8	C9	1.527561
C8	C13	1.525867
C8	C12	1.521574
C9	H26	1.097638
C9	H27	1.089499
C10	C14	1.527294
C10	H29	1.093287
C10	H28	1.090355
C11	H30	1.091036
C11	H32	1.090204
C11	H31	1.086310
C12	H34	1.091724
C12	H33	1.090373
C12	H35	1.088258
C13	H38	1.091002
C13	H37	1.090406
C13	H36	1.087548
C14	C16	1.533296
C14	H39	1.093428
C14	H40	1.092408
C16	C17	1.503577
C16	H42	1.092528
C16	H41	1.088869
C17	C20	1.393794
C17	C21	1.392579
C18	C22	1.360977
C18	H43	1.076070
C19	H44	1.079095
C20	C23	1.386305
C20	H45	1.083901
C21	C24	1.388007
C21	H46	1.081963
C22	H47	1.078752
C23	C25	1.386109
C23	H48	1.081795
C24	C25	1.384694
C24	H49	1.081820

Solvation input


CPCM Dielectric	-0.02990848Eh
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	-1513.51965609	Eh
Nuclear Repulsion	2427.65184489	Eh
Electronic Energy	-3941.17150098	Eh
One Electron Energy	-6891.91967500	Eh
Two Electron Energy	2950.74817402	Eh
Potential Energy	-3021.68352767	Eh
Kinetic Energy	1508.16387158	Eh
Virial Ratio	2.00355120
Dispersion correction	-0.030274594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28433	-23.74064	0.54369
y	4.14796	-2.16342	1.98454
z	4.68704	-5.61982	-0.93279
μ [Debye]			5.74249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51965609	Eh
Final Single Point Energy	-1513.54993068
CPCM Dielectric	-0.02990848	Eh
Nuclear Repulsion	2427.65184489	Eh
Dispersion correction	-0.030274594	Eh

Report data

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