oxpoconazole_CONF179_octanol

Title:	oxpoconazole_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212166
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_CONF179_octanol
Cl	-4.286278	2.228997	-2.980854
O	2.171106	1.468314	0.576903
O	1.712254	-2.387243	-1.556855
N	2.160147	-0.669722	-0.143210
N	1.140969	-2.647543	0.621895
N	1.054936	-4.029800	2.331956
C	1.805469	0.189395	1.035202
C	2.859338	0.135393	-1.173600
C	3.254251	1.324939	-0.307843
C	0.300144	0.208951	1.295715
C	2.618969	-0.151077	2.279491
C	4.092669	-0.552927	-1.736954
C	1.909207	0.584943	-2.283068
C	-0.166453	1.324168	2.224477
C	1.690939	-1.883642	-0.454209
C	-1.691703	1.326668	2.378666
C	-2.395558	1.555841	1.070459
C	-0.130655	-3.168037	0.636430
C	1.816320	-3.221820	1.654024
C	-3.021044	0.515088	0.390613
C	-2.379053	2.813752	0.471336
C	-0.166558	-3.996082	1.714107
C	-3.607193	0.710766	-0.852228
C	-2.958165	3.030841	-0.768702
C	-3.566459	1.971041	-1.424000
H	4.195511	1.138641	0.225979
H	3.367255	2.244172	-0.882329
H	-0.008890	-0.742805	1.729410
H	-0.207876	0.298653	0.331586
H	2.564149	0.678435	2.984766
H	3.670417	-0.320091	2.046258
H	2.240339	-1.030543	2.793973
H	3.844271	-1.339206	-2.446186
H	4.707066	-0.981957	-0.944238
H	4.701630	0.183463	-2.264755
H	1.052057	1.128260	-1.882537
H	2.434715	1.254084	-2.966279
H	1.537888	-0.254747	-2.866498
H	0.276386	1.204037	3.216119
H	0.155622	2.298379	1.851343
H	-1.968729	2.107469	3.091082
H	-2.017953	0.378704	2.813892
H	-0.878584	-2.885700	-0.085553
H	2.862492	-3.031688	1.835534
H	-3.049850	-0.474601	0.831184
H	-1.903311	3.645695	0.977574
H	-1.005331	-4.568110	2.078630
H	-4.083640	-0.113755	-1.365630
H	-2.933296	4.015004	-1.217273

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	1.734496
O2	C7	1.406898
O2	C9	1.405893
O3	C15	1.212393
N4	C7	1.500844
N4	C8	1.482829
N4	C15	1.338088
N5	C15	1.429689
N5	C18	1.374101
N5	C19	1.360582
N6	C22	1.369278
N6	C19	1.300819
C7	C10	1.527826
C7	C11	1.525109
C8	C13	1.528320
C8	C9	1.523322
C8	C12	1.520611
C9	H26	1.098018
C9	H27	1.089859
C10	C14	1.524474
C10	H29	1.093469
C10	H28	1.090611
C11	H30	1.090187
C11	H31	1.090186
C11	H32	1.086974
C12	H35	1.091640
C12	H34	1.090848
C12	H33	1.087633
C13	H37	1.091185
C13	H36	1.091020
C13	H38	1.087818
C14	C16	1.533026
C14	H39	1.092654
C14	H40	1.091810
C16	C17	1.503109
C16	H42	1.092930
C16	H41	1.092671
C17	C21	1.393399
C17	C20	1.391614
C18	C22	1.359535
C18	H43	1.077205
C19	H44	1.078690
C20	C23	1.387989
C20	H45	1.083705
C21	C24	1.385710
C21	H46	1.083853
C22	H47	1.078718
C23	C25	1.384513
C23	H48	1.081859
C24	C25	1.386583
C24	H49	1.081855

Solvation input


CPCM Dielectric	-0.03061259Eh
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	-1513.52105839	Eh
Nuclear Repulsion	2452.46402432	Eh
Electronic Energy	-3965.98508271	Eh
One Electron Energy	-6941.82016469	Eh
Two Electron Energy	2975.83508197	Eh
Potential Energy	-3021.68437391	Eh
Kinetic Energy	1508.16331552	Eh
Virial Ratio	2.00355250
Dispersion correction	-0.029422201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.52583	-23.37061	1.15523
y	1.54993	0.40878	1.95870
z	13.16876	-12.35012	0.81864
μ [Debye]			6.14318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52105839	Eh
Final Single Point Energy	-1513.55048059
CPCM Dielectric	-0.03061259	Eh
Nuclear Repulsion	2452.46402432	Eh
Dispersion correction	-0.029422201	Eh

Report data

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