oxpoconazole_CONF278_octanol

Title:	oxpoconazole_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212094
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_CONF278_octanol
Cl	-6.447241	4.741172	0.498778
O	1.822559	1.004542	0.388444
O	1.090464	-3.043899	0.771999
N	2.265577	-1.197120	0.177967
N	3.195034	-3.344935	-0.024624
N	4.258258	-4.987934	-1.028812
C	1.218762	-0.239994	0.645415
C	3.348546	-0.474821	-0.542117
C	2.628708	0.858694	-0.751974
C	-0.069319	-0.389922	-0.176357
C	0.987245	-0.326480	2.143526
C	4.581078	-0.257587	0.329917
C	3.727842	-1.067396	-1.890869
C	-1.118854	0.672893	0.129586
C	2.091147	-2.509922	0.341154
C	-2.313620	0.563511	-0.820120
C	-3.365016	1.592442	-0.518712
C	4.342392	-3.560837	0.697776
C	3.185821	-4.249515	-1.037251
C	-3.284416	2.874821	-1.056458
C	-4.420921	1.309189	0.343596
C	4.983912	-4.574590	0.053987
C	-4.223747	3.847945	-0.750104
C	-5.371885	2.267657	0.662533
C	-5.263184	3.533642	0.110805
H	3.322288	1.698119	-0.806595
H	2.035062	0.849045	-1.675909
H	-0.497603	-1.376537	0.000666
H	0.181193	-0.353821	-1.241798
H	0.393522	-1.194948	2.417848
H	0.454042	0.560657	2.486405
H	1.935989	-0.369797	2.679845
H	5.119589	-1.182338	0.524049
H	4.327188	0.199191	1.286979
H	5.274467	0.409891	-0.184289
H	2.852087	-1.376116	-2.462460
H	4.239423	-0.297034	-2.471693
H	4.415508	-1.907405	-1.814872
H	-1.475582	0.569897	1.158278
H	-0.687801	1.673892	0.047100
H	-2.745645	-0.438323	-0.749078
H	-1.966829	0.680760	-1.850517
H	4.571307	-3.020779	1.600376
H	2.379278	-4.297830	-1.752578
H	-2.476227	3.125559	-1.733583
H	-4.511865	0.319818	0.776205
H	5.923992	-5.030882	0.322342
H	-4.143446	4.836486	-1.181961
H	-6.186467	2.023782	1.331289

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	1.735120
O2	C7	1.406938
O2	C9	1.404173
O3	C15	1.213312
N4	C7	1.493459
N4	C8	1.487635
N4	C15	1.334356
N5	C15	1.431645
N5	C18	1.372919
N5	C19	1.357852
N6	C22	1.367436
N6	C19	1.302096
C7	C10	1.535233
C7	C11	1.518360
C8	C9	1.529859
C8	C12	1.525375
C8	C13	1.521231
C9	H27	1.098255
C9	H26	1.090262
C10	C14	1.524697
C10	H29	1.095091
C10	H28	1.090034
C11	H32	1.090701
C11	H31	1.090359
C11	H30	1.087196
C12	H35	1.091203
C12	H34	1.090447
C12	H33	1.087587
C13	H37	1.092030
C13	H36	1.090400
C13	H38	1.088244
C14	C16	1.530154
C14	H39	1.093650
C14	H40	1.092982
C16	C17	1.501659
C16	H42	1.093494
C16	H41	1.093327
C17	C20	1.392897
C17	C21	1.392387
C18	C22	1.361509
C18	H43	1.076453
C19	H44	1.079138
C20	C23	1.386783
C20	H45	1.083761
C21	C24	1.387341
C21	H46	1.083640
C22	H47	1.078873
C23	C25	1.385778
C23	H48	1.081740
C24	C25	1.385257
C24	H49	1.081783

Solvation input


CPCM Dielectric	-0.03274628Eh
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	-1513.52359492	Eh
Nuclear Repulsion	2304.30638137	Eh
Electronic Energy	-3817.82997629	Eh
One Electron Energy	-6645.27749051	Eh
Two Electron Energy	2827.44751422	Eh
Potential Energy	-3021.67504434	Eh
Kinetic Energy	1508.15144942	Eh
Virial Ratio	2.00356207
Dispersion correction	-0.027183309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.24989	-28.95057	1.29932
y	-9.89754	11.50393	1.60638
z	-3.49030	3.00554	-0.48476
μ [Debye]			5.39418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52359492	Eh
Final Single Point Energy	-1513.55077823
CPCM Dielectric	-0.03274628	Eh
Nuclear Repulsion	2304.30638137	Eh
Dispersion correction	-0.027183309	Eh

Report data

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