oxpoconazole_CONF171_octanol

Title:	oxpoconazole_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212171
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_CONF171_octanol
Cl	-4.406937	2.109820	-2.922364
O	2.229800	1.482992	0.560448
O	1.762126	-2.370008	-1.569744
N	2.203223	-0.656812	-0.149146
N	1.111127	-2.606269	0.588641
N	0.923969	-3.966529	2.308053
C	1.845838	0.210741	1.021466
C	2.948746	0.128428	-1.162905
C	3.332273	1.322567	-0.297145
C	0.339393	0.249289	1.273516
C	2.644280	-0.135142	2.274827
C	4.189392	-0.584481	-1.678003
C	2.043245	0.581608	-2.307663
C	-0.117227	1.384509	2.182852
C	1.716547	-1.861236	-0.470136
C	-1.637722	1.375650	2.375338
C	-2.379228	1.560869	1.081152
C	-0.173402	-3.093228	0.559961
C	1.731449	-3.185798	1.651736
C	-3.008135	0.494717	0.445245
C	-2.400061	2.804056	0.452103
C	-0.271829	-3.908204	1.643700
C	-3.635327	0.652102	-0.782905
C	-3.020662	2.983064	-0.773865
C	-3.632942	1.899110	-1.384543
H	4.259496	1.135257	0.260138
H	3.465748	2.235528	-0.877248
H	0.020132	-0.691986	1.722321
H	-0.165919	0.328178	0.306990
H	3.695190	-0.322382	2.053843
H	2.247411	-1.006239	2.789830
H	2.596138	0.698173	2.975999
H	4.828347	0.136623	-2.191152
H	3.952232	-1.373596	-2.387988
H	4.769712	-1.016532	-0.861635
H	1.180857	1.139385	-1.939628
H	2.600962	1.239022	-2.976620
H	1.680439	-0.256685	-2.898256
H	0.349954	1.296827	3.166682
H	0.185883	2.350858	1.775110
H	-1.905183	2.173414	3.072466
H	-1.942130	0.437349	2.845938
H	-0.885323	-2.799401	-0.193144
H	2.774910	-3.022376	1.870606
H	-3.008970	-0.484355	0.909878
H	-1.922210	3.654731	0.924094
H	-1.138082	-4.455048	1.981698
H	-4.114759	-0.191244	-1.261730
H	-3.025124	3.956528	-1.245862

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	1.734463
O2	C7	1.406623
O2	C9	1.405933
O3	C15	1.212462
N4	C7	1.500235
N4	C8	1.483278
N4	C15	1.338105
N5	C15	1.429201
N5	C18	1.374033
N5	C19	1.360450
N6	C22	1.369197
N6	C19	1.300891
C7	C10	1.527872
C7	C11	1.525798
C8	C13	1.528324
C8	C9	1.524008
C8	C12	1.520779
C9	H26	1.097903
C9	H27	1.089877
C10	C14	1.524506
C10	H29	1.093497
C10	H28	1.090574
C11	H32	1.090126
C11	H30	1.090094
C11	H31	1.086988
C12	H33	1.091593
C12	H35	1.090824
C12	H34	1.087670
C13	H37	1.091213
C13	H36	1.090999
C13	H38	1.087733
C14	C16	1.532656
C14	H39	1.092643
C14	H40	1.091769
C16	C17	1.503015
C16	H42	1.092949
C16	H41	1.092680
C17	C21	1.393431
C17	C20	1.391611
C18	C22	1.359546
C18	H43	1.077188
C19	H44	1.078620
C20	C23	1.387981
C20	H45	1.083728
C21	C24	1.385708
C21	H46	1.083866
C22	H47	1.078738
C23	C25	1.384559
C23	H48	1.081832
C24	C25	1.386640
C24	H49	1.081866

Solvation input


CPCM Dielectric	-0.03054634Eh
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	-1513.52108388	Eh
Nuclear Repulsion	2451.21556563	Eh
Electronic Energy	-3964.73664951	Eh
One Electron Energy	-6939.31854593	Eh
Two Electron Energy	2974.58189642	Eh
Potential Energy	-3021.68378761	Eh
Kinetic Energy	1508.16270373	Eh
Virial Ratio	2.00355292
Dispersion correction	-0.029404956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.59104	-24.33052	1.26053
y	2.00967	-0.03715	1.97253
z	13.02303	-12.19982	0.82321
μ [Debye]			6.30728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52108388	Eh
Final Single Point Energy	-1513.55048884
CPCM Dielectric	-0.03054634	Eh
Nuclear Repulsion	2451.21556563	Eh
Dispersion correction	-0.029404956	Eh

Report data

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