oxpoconazole_CONF86_water

Title:	oxpoconazole_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435645
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_CONF86_water
Cl	-5.654357	2.133194	-2.485880
O	2.894995	1.516148	0.617278
O	1.709372	-2.243636	-1.400701
N	2.537744	-0.597516	-0.076089
N	1.318543	-2.395898	0.826304
N	-0.227110	-3.363882	2.060236
C	2.508711	0.268872	1.146384
C	3.212154	0.110063	-1.194119
C	3.821209	1.273057	-0.416077
C	1.127625	0.451538	1.769176
C	3.523714	-0.173101	2.196272
C	4.302976	-0.720381	-1.851730
C	2.214817	0.640201	-2.222370
C	0.011099	0.834220	0.809510
C	1.873599	-1.731590	-0.310881
C	-1.334413	0.933702	1.530522
C	-2.447056	1.239024	0.570211
C	1.982879	-3.036228	1.843541
C	-0.006213	-2.644886	0.997407
C	-2.656966	2.537931	0.112210
C	-3.255495	0.225382	0.064431
C	1.009435	-3.621869	2.591294
C	-3.638875	2.822594	-0.824207
C	-4.244680	0.488746	-0.872525
C	-4.425268	1.789893	-1.311167
H	4.811971	1.018020	-0.020462
H	3.919762	2.172515	-1.022737
H	1.238955	1.237794	2.521818
H	0.856374	-0.440750	2.334960
H	4.495760	-0.402380	1.760233
H	3.189050	-1.047944	2.746781
H	3.655471	0.630537	2.921283
H	4.960090	-1.174831	-1.109607
H	4.914241	-0.068789	-2.478281
H	3.904069	-1.505518	-2.489610
H	1.469588	1.288935	-1.761149
H	2.749986	1.229249	-2.968362
H	1.696652	-0.159833	-2.744783
H	0.235408	1.790545	0.331885
H	-0.084990	0.108569	-0.003383
H	-1.277970	1.707716	2.300028
H	-1.540825	-0.007299	2.048354
H	3.056417	-3.058600	1.913635
H	-0.755627	-2.271123	0.316987
H	-2.045027	3.347897	0.490721
H	-3.119624	-0.793763	0.406616
H	1.136092	-4.223244	3.476834
H	-3.786621	3.837499	-1.167365
H	-4.862900	-0.313367	-1.251979

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	1.734493
O2	C7	1.408853
O2	C9	1.408825
O3	C15	1.215265
N4	C15	1.335043
N4	C7	1.498636
N4	C8	1.485089
N5	C18	1.373367
N5	C15	1.429189
N5	C19	1.358768
N6	C22	1.370264
N6	C19	1.302058
C7	C11	1.525725
C7	C10	1.525987
C8	C13	1.527425
C8	C9	1.526058
C8	C12	1.520520
C9	H27	1.089391
C9	H26	1.096889
C10	H28	1.094104
C10	H29	1.090810
C10	C14	1.521195
C11	H31	1.086467
C11	H30	1.089758
C11	H32	1.090337
C12	H35	1.087409
C12	H33	1.090445
C12	H34	1.091230
C13	H38	1.086952
C13	H37	1.090820
C13	H36	1.090388
C14	H39	1.092244
C14	C16	1.529757
C14	H40	1.093891
C16	H41	1.092897
C16	C17	1.501131
C16	H42	1.093727
C17	C20	1.393193
C17	C21	1.391710
C18	H43	1.076056
C18	C22	1.360038
C19	H44	1.079023
C20	C23	1.386382
C20	H45	1.083414
C21	C24	1.387708
C21	H46	1.083609
C22	H47	1.077903
C23	H48	1.081489
C23	C25	1.386368
C24	C25	1.384920
C24	H49	1.081465

Solvation input


CPCM Dielectric	-0.03670480Eh
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	-1513.51241976	Eh
Nuclear Repulsion	2427.05936080	Eh
Electronic Energy	-3940.57178055	Eh
One Electron Energy	-6891.09276827	Eh
Two Electron Energy	2950.52098772	Eh
Potential Energy	-3021.67779842	Eh
Kinetic Energy	1508.16537866	Eh
Virial Ratio	2.00354539
Dispersion correction	-0.029977825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.94249	-31.87184	3.07064
y	-0.07698	1.65352	1.57653
z	9.43557	-8.51031	0.92525
μ [Debye]			9.08329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51241976	Eh
Final Single Point Energy	-1513.54239758
CPCM Dielectric	-0.0367048	Eh
Nuclear Repulsion	2427.0593608	Eh
Dispersion correction	-0.029977825	Eh

Report data

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