oxpoconazole_CONF69_water

Title:	oxpoconazole_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211825
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_CONF69_water
Cl	-5.406101	3.232026	1.867317
O	1.900194	1.248989	0.888740
O	3.315027	-1.935313	-1.845981
N	2.599966	-0.634378	-0.127459
N	1.542706	-2.667192	-0.631212
N	0.515636	-4.359989	0.330741
C	1.533646	-0.106611	0.785381
C	3.694616	0.357164	-0.270370
C	3.306853	1.312254	0.855341
C	0.117160	-0.151346	0.218502
C	1.576026	-0.753895	2.168169
C	5.070963	-0.237213	-0.015299
C	3.640037	1.082555	-1.613367
C	-0.067557	0.446187	-1.168610
C	2.559745	-1.706112	-0.922392
C	-1.508420	0.303135	-1.669584
C	-2.505529	1.023242	-0.805831
C	0.550085	-3.058558	-1.497038
C	1.484299	-3.496685	0.443122
C	-3.316351	0.335798	0.092440
C	-2.615593	2.411444	-0.859970
C	-0.082791	-4.086039	-0.871176
C	-4.210622	1.003752	0.917609
C	-3.502350	3.097944	-0.045209
C	-4.293676	2.383770	0.841522
H	3.747039	1.005029	1.811261
H	3.612525	2.338212	0.656102
H	-0.502072	0.392888	0.937221
H	-0.257055	-1.176033	0.240820
H	2.591109	-0.864928	2.548450
H	1.105829	-1.734003	2.174786
H	1.017477	-0.129321	2.865454
H	5.790257	0.574937	0.099648
H	5.413727	-0.862976	-0.835952
H	5.088337	-0.825431	0.902888
H	4.403725	1.860871	-1.630865
H	3.832784	0.413651	-2.448547
H	2.673848	1.561903	-1.772423
H	0.212588	1.501847	-1.166176
H	0.586082	-0.040088	-1.897436
H	-1.768195	-0.757221	-1.724765
H	-1.560738	0.690763	-2.689259
H	0.376918	-2.572448	-2.442472
H	2.203040	-3.452277	1.245415
H	-3.255623	-0.743915	0.154710
H	-2.001349	2.973901	-1.553033
H	-0.936040	-4.643187	-1.222598
H	-4.832199	0.450070	1.608050
H	-3.575709	4.175312	-0.104877

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	1.734729
O2	C9	1.408477
O2	C7	1.408081
O3	C15	1.214908
N4	C7	1.499618
N4	C8	1.483859
N4	C15	1.334972
N5	C15	1.429276
N5	C18	1.374088
N5	C19	1.358552
N6	C22	1.370317
N6	C19	1.302394
C7	C11	1.527375
C7	C10	1.526364
C8	C13	1.527355
C8	C9	1.526362
C8	C12	1.520749
C9	H26	1.096327
C9	H27	1.088908
C10	C14	1.521593
C10	H28	1.093707
C10	H29	1.091109
C11	H32	1.090081
C11	H30	1.089649
C11	H31	1.087079
C12	H33	1.090956
C12	H35	1.090582
C12	H34	1.087446
C13	H36	1.090551
C13	H38	1.090227
C13	H37	1.087249
C14	C16	1.532164
C14	H40	1.093112
C14	H39	1.092202
C16	C17	1.502947
C16	H41	1.093107
C16	H42	1.092122
C17	C21	1.393610
C17	C20	1.391726
C18	C22	1.359394
C18	H43	1.077096
C19	H44	1.078070
C20	C23	1.388088
C20	H45	1.083211
C21	C24	1.386166
C21	H46	1.083508
C22	H47	1.077936
C23	C25	1.384607
C23	H48	1.081495
C24	C25	1.386554
C24	H49	1.081510

Solvation input


CPCM Dielectric	-0.03648268Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51206258	Eh
Nuclear Repulsion	2430.22125416	Eh
Electronic Energy	-3943.73331674	Eh
One Electron Energy	-6897.18160939	Eh
Two Electron Energy	2953.44829265	Eh
Potential Energy	-3021.67440628	Eh
Kinetic Energy	1508.16234370	Eh
Virial Ratio	2.00354718
Dispersion correction	-0.030221393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.93939	-28.72268	1.21670
y	-4.16510	5.73090	1.56580
z	-6.47927	6.60064	0.12137
μ [Debye]			5.04970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51206258	Eh
Final Single Point Energy	-1513.54228397
CPCM Dielectric	-0.03648268	Eh
Nuclear Repulsion	2430.22125416	Eh
Dispersion correction	-0.030221393	Eh

Report data

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