oxpoconazole_CONF124_gas

Title:	oxpoconazole_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212416
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_CONF124_gas
Cl	-4.433658	-0.561438	2.669522
O	2.508491	1.617262	0.596775
O	2.863939	-2.083988	-1.755979
N	2.343985	-0.470768	-0.243349
N	0.666449	-1.681150	-1.381579
N	-1.364675	-2.490824	-1.091883
C	1.521203	0.717396	0.157421
C	3.751985	-0.277353	0.173454
C	3.548631	0.869272	1.160980
C	0.813411	1.364604	-1.030765
C	0.570959	0.405598	1.313077
C	4.325600	-1.505834	0.863910
C	4.648199	0.189175	-0.975573
C	0.228124	2.759089	-0.742984
C	2.053846	-1.426343	-1.151312
C	-1.257426	2.877517	-1.110459
C	-2.125506	2.042574	-0.212333
C	0.102149	-1.781563	-2.630696
C	-0.262877	-2.147686	-0.498098
C	-2.537829	0.765304	-0.574824
C	-2.466697	2.502975	1.057399
C	-1.155109	-2.256161	-2.422312
C	-3.242507	-0.047182	0.302553
C	-3.181309	1.714840	1.942768
C	-3.559295	0.435995	1.559804
H	3.292338	0.494574	2.161780
H	4.430437	1.503633	1.252921
H	0.019963	0.698855	-1.367576
H	1.528559	1.431033	-1.854438
H	-0.332741	-0.098182	0.982136
H	0.254781	1.332484	1.789104
H	1.050979	-0.213271	2.071809
H	3.663627	-1.857201	1.656606
H	5.285673	-1.254367	1.318065
H	4.494788	-2.323535	0.167440
H	5.644271	0.412999	-0.589822
H	4.752153	-0.570383	-1.744839
H	4.258704	1.098730	-1.433757
H	0.351451	3.035212	0.305800
H	0.790703	3.507111	-1.303576
H	-1.402690	2.585619	-2.153903
H	-1.556192	3.926374	-1.041304
H	0.637076	-1.508863	-3.523589
H	-0.058393	-2.242779	0.555906
H	-2.297407	0.377063	-1.557639
H	-2.165986	3.497854	1.365762
H	-1.919043	-2.450266	-3.157994
H	-3.512432	-1.052254	0.009742
H	-3.441273	2.088042	2.923873

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	1.729410
O2	C7	1.406246
O2	C9	1.399896
O3	C15	1.205973
N4	C7	1.499773
N4	C8	1.481080
N4	C15	1.349704
N5	C15	1.429273
N5	C18	1.374340
N5	C19	1.364493
N6	C22	1.367123
N6	C19	1.297799
C7	C11	1.528307
C7	C10	1.526969
C8	C13	1.530069
C8	C9	1.526863
C8	C12	1.521489
C9	H26	1.098947
C9	H27	1.090160
C10	C14	1.539470
C10	H29	1.092834
C10	H28	1.089139
C11	H32	1.090455
C11	H31	1.088893
C11	H30	1.086273
C12	H34	1.091436
C12	H33	1.090887
C12	H35	1.087350
C13	H36	1.091357
C13	H38	1.090380
C13	H37	1.086050
C14	C16	1.534901
C14	H39	1.091513
C14	H40	1.091007
C16	C17	1.502439
C16	H41	1.093198
C16	H42	1.092769
C17	C21	1.393054
C17	C20	1.390262
C18	C22	1.359914
C18	H43	1.075997
C19	H44	1.077859
C20	C23	1.387982
C20	H45	1.083725
C21	C24	1.384090
C21	H46	1.084112
C22	H47	1.078193
C23	C25	1.383653
C23	H48	1.081096
C24	C25	1.387436
C24	H49	1.081401

Total SCF energy

	Value	Units
Total Energy	-1513.48966580	Eh
Nuclear Repulsion	2519.60754707	Eh
Electronic Energy	-4033.09721288	Eh
One Electron Energy	-7076.28706951	Eh
Two Electron Energy	3043.18985664	Eh
Potential Energy	-3021.68242761	Eh
Kinetic Energy	1508.19276181	Eh
Virial Ratio	2.00351209
Dispersion correction	-0.033175582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50902	-27.27828	1.23074
y	11.98358	-10.56882	1.41475
z	-6.64560	6.81253	0.16693
μ [Debye]			4.78513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4896658	Eh
Final Single Point Energy	-1513.52284138
Nuclear Repulsion	2519.60754707	Eh
Dispersion correction	-0.033175582	Eh

Report data

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