oxpoconazole_CONF177_gas

Title:	oxpoconazole_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212379
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_CONF177_gas
Cl	-5.134914	1.603529	-2.315820
O	1.928843	1.549842	-0.360931
O	2.007502	-1.574632	2.331938
N	1.913638	-0.618359	0.272194
N	1.822237	-2.948982	0.535461
N	0.921867	-4.718350	-0.424553
C	1.806328	0.771133	0.803973
C	2.261376	-0.593868	-1.169200
C	2.752802	0.854689	-1.248745
C	0.413750	1.009013	1.381044
C	2.931134	1.127827	1.776328
C	3.381486	-1.545122	-1.568684
C	1.045991	-0.761821	-2.080606
C	0.142973	2.451348	1.790394
C	1.928712	-1.657974	1.130995
C	-1.313297	2.664788	2.216417
C	-2.292889	2.406952	1.104932
C	2.670648	-4.000341	0.780394
C	0.774366	-3.453364	-0.177226
C	-3.127451	1.295241	1.113050
C	-2.362590	3.266445	0.011339
C	2.108165	-5.069672	0.154656
C	-4.003952	1.039171	0.068594
C	-3.230532	3.028914	-1.040706
C	-4.048915	1.910191	-1.006066
H	3.814191	0.922405	-0.969831
H	2.637727	1.278880	-2.246780
H	0.270368	0.354224	2.243151
H	-0.312769	0.703715	0.623138
H	2.965827	2.210787	1.893160
H	3.903491	0.805248	1.401726
H	2.786311	0.678496	2.753643
H	3.055549	-2.578502	-1.664466
H	4.211951	-1.507342	-0.862591
H	3.765650	-1.241052	-2.544345
H	0.237019	-0.088095	-1.798936
H	1.326273	-0.534053	-3.110240
H	0.666735	-1.780304	-2.078457
H	0.789434	2.737939	2.623513
H	0.380491	3.126206	0.964676
H	-1.428830	3.690971	2.574986
H	-1.542792	2.017495	3.066876
H	3.574664	-3.885443	1.352562
H	-0.083775	-2.854062	-0.435989
H	-3.096847	0.609413	1.951285
H	-1.725902	4.142795	-0.023793
H	2.490192	-6.076038	0.095012
H	-4.645995	0.169437	0.092649
H	-3.273366	3.708364	-1.880792

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	1.728841
O2	C7	1.406556
O2	C9	1.396553
O3	C15	1.206407
N4	C7	1.491641
N4	C8	1.482949
N4	C15	1.348542
N5	C15	1.425728
N5	C18	1.373007
N5	C19	1.363949
N6	C22	1.366094
N6	C19	1.297350
C7	C11	1.529017
C7	C10	1.526064
C8	C9	1.531713
C8	C13	1.528408
C8	C12	1.522865
C9	H26	1.099511
C9	H27	1.090529
C10	C14	1.523554
C10	H29	1.093370
C10	H28	1.092033
C11	H31	1.090808
C11	H30	1.089796
C11	H32	1.085365
C12	H35	1.091767
C12	H34	1.090718
C12	H33	1.087788
C13	H37	1.091138
C13	H36	1.089808
C13	H38	1.086806
C14	C16	1.532245
C14	H39	1.092764
C14	H40	1.092547
C16	C17	1.503821
C16	H41	1.093147
C16	H42	1.093132
C17	C21	1.392671
C17	C20	1.390130
C18	C22	1.360663
C18	H43	1.076022
C19	H44	1.078206
C20	C23	1.387341
C20	H45	1.083483
C21	C24	1.384393
C21	H46	1.083787
C22	H47	1.078088
C23	C25	1.384049
C23	H48	1.081312
C24	C25	1.386540
C24	H49	1.081310

Total SCF energy

	Value	Units
Total Energy	-1513.49308071	Eh
Nuclear Repulsion	2412.85694615	Eh
Electronic Energy	-3926.35002686	Eh
One Electron Energy	-6862.57071731	Eh
Two Electron Energy	2936.22069045	Eh
Potential Energy	-3021.69130537	Eh
Kinetic Energy	1508.19822466	Eh
Virial Ratio	2.00351072
Dispersion correction	-0.028451494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.09228	-25.80399	1.28829
y	3.76788	-2.50602	1.26186
z	6.47814	-6.68345	-0.20530
μ [Debye]			4.61329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49308071	Eh
Final Single Point Energy	-1513.5215322
Nuclear Repulsion	2412.85694615	Eh
Dispersion correction	-0.028451494	Eh

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