oxpoconazole_CONF389_octanol

Title:	oxpoconazole_CONF389_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435751
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_CONF389_octanol
Cl	-6.319777	1.811050	-1.809245
O	2.915843	1.656457	-0.094681
O	1.911999	-1.491249	2.379365
N	2.437458	-0.483292	0.415488
N	1.805497	-2.742482	0.487177
N	0.648720	-4.298296	-0.554500
C	2.577184	0.871704	1.021601
C	2.978455	-0.497513	-0.970278
C	3.693684	0.857255	-0.948344
C	1.271394	1.412152	1.598485
C	3.698660	0.925089	2.056460
C	3.986612	-1.605972	-1.238226
C	1.888421	-0.483524	-2.036290
C	0.068800	1.346739	0.667871
C	2.065438	-1.516134	1.176566
C	-1.161919	1.961205	1.319413
C	-2.431109	1.900193	0.508113
C	2.460820	-3.928213	0.711646
C	0.707916	-3.032077	-0.262486
C	-3.641309	2.245251	1.111622
C	-2.460711	1.524525	-0.831108
C	1.743818	-4.866997	0.037287
C	-4.836329	2.222764	0.413128
C	-3.649306	1.494425	-1.550212
C	-4.830009	1.845275	-0.921617
H	4.723568	0.753984	-0.583043
H	3.732842	1.320648	-1.934097
H	1.463009	2.453537	1.875646
H	1.050415	0.892019	2.531330
H	4.636640	0.530382	1.663481
H	3.453188	0.365405	2.954847
H	3.866604	1.963337	2.345689
H	3.521808	-2.568408	-1.443279
H	4.689569	-1.725741	-0.412781
H	4.566662	-1.342614	-2.124937
H	1.342367	-1.422836	-2.086966
H	1.172817	0.323253	-1.878865
H	2.345316	-0.332909	-3.015513
H	0.295809	1.869911	-0.263634
H	-0.147069	0.307312	0.404484
H	-0.955150	3.009086	1.561637
H	-1.343589	1.471135	2.280868
H	3.367316	-3.986597	1.290419
H	-0.022182	-2.283740	-0.529299
H	-3.654344	2.538784	2.154876
H	-1.551196	1.245878	-1.346847
H	1.958548	-5.920266	-0.053319
H	-5.760079	2.494528	0.906167
H	-3.643943	1.198168	-2.590664

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	1.734492
O2	C9	1.404458
O2	C7	1.405921
O3	C15	1.212802
N4	C7	1.490943
N4	C15	1.335815
N4	C8	1.487692
N5	C15	1.430649
N5	C18	1.373242
N5	C19	1.360347
N6	C19	1.300802
N6	C22	1.368529
C7	C11	1.526922
C7	C10	1.526423
C8	C13	1.524714
C8	C12	1.522123
C8	C9	1.532132
C9	H27	1.089943
C9	H26	1.097621
C10	H28	1.094540
C10	C14	1.522023
C10	H29	1.090674
C11	H32	1.090788
C11	H30	1.090886
C11	H31	1.086555
C12	H35	1.091820
C12	H34	1.090804
C12	H33	1.088289
C13	H38	1.091016
C13	H37	1.089844
C13	H36	1.087681
C14	H40	1.093792
C14	C16	1.522086
C14	H39	1.092220
C16	C17	1.507572
C16	H41	1.095208
C16	H42	1.094335
C17	C20	1.395662
C17	C21	1.391228
C18	C22	1.360209
C18	H43	1.077090
C19	H44	1.079000
C20	H45	1.083841
C20	C23	1.384367
C21	C24	1.389523
C21	H46	1.082057
C22	H47	1.078746
C23	C25	1.387113
C23	H48	1.081784
C24	C25	1.382855
C24	H49	1.081821

Solvation input


CPCM Dielectric	-0.03157253Eh
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	-1513.52165233	Eh
Nuclear Repulsion	2381.85638105	Eh
Electronic Energy	-3895.37803338	Eh
One Electron Energy	-6800.49982617	Eh
Two Electron Energy	2905.12179279	Eh
Potential Energy	-3021.67399718	Eh
Kinetic Energy	1508.15234485	Eh
Virial Ratio	2.00356019
Dispersion correction	-0.028583898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.85159	-33.13789	2.71370
y	0.67808	0.69164	1.36972
z	3.98329	-4.35563	-0.37234
μ [Debye]			7.78427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52165233	Eh
Final Single Point Energy	-1513.55023623
CPCM Dielectric	-0.03157253	Eh
Nuclear Repulsion	2381.85638105	Eh
Dispersion correction	-0.028583898	Eh

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