difenoconazole_RS_CONF81_gas

Title:	difenoconazole_RS_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209961
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF81_gas
Cl	1.576943	1.028892	2.861666
Cl	-7.090618	1.678111	-3.009376
O	2.520864	-1.026056	-1.048941
O	3.215457	0.460696	0.463443
O	-3.097936	0.777936	1.175653
N	4.099750	-2.171915	1.012101
N	4.405359	-3.225323	0.248653
N	6.272199	-2.223562	0.984867
C	2.346084	-0.610852	0.272622
C	3.203614	-0.017140	-1.784639
C	2.739714	-1.758251	1.209202
C	3.287378	1.129273	-0.774590
C	0.892413	-0.210644	0.517378
C	4.552181	-0.525151	-2.251941
C	0.470558	0.508846	1.635302
C	-0.091500	-0.600400	-0.385887
C	-0.858549	0.847700	1.825595
C	-1.428124	-0.285014	-0.214895
C	-1.809602	0.450584	0.898174
C	5.226706	-1.581035	1.438070
C	5.714801	-3.219672	0.262407
C	-3.988860	0.975428	0.159801
C	-3.706930	1.817402	-0.908220
C	-5.224448	0.355204	0.254266
C	-4.663326	2.029975	-1.886390
C	-6.185676	0.576864	-0.718927
C	-5.899138	1.408636	-1.788941
H	2.589951	0.262524	-2.646820
H	2.098408	-2.616320	1.016300
H	2.596750	-1.458604	2.247111
H	4.226660	1.680478	-0.819783
H	2.458277	1.837575	-0.891438
H	5.225880	-0.707929	-1.413947
H	4.445722	-1.455848	-2.807518
H	5.021654	0.207041	-2.910615
H	0.198560	-1.177170	-1.252635
H	-1.160030	1.415175	2.695299
H	-2.156865	-0.619157	-0.940994
H	5.231879	-0.706191	2.068746
H	6.291989	-3.965175	-0.261659
H	-2.747628	2.313666	-0.979406
H	-5.436336	-0.294207	1.093186
H	-4.448849	2.685863	-2.718619
H	-7.151607	0.097033	-0.645495

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	C15	1.731619
Cl2	C27	1.726761
O3	C10	1.423134
O3	C9	1.396235
O4	C12	1.408863
O4	C9	1.392996
O5	C22	1.365542
O5	C19	1.357924
N6	C11	1.435153
N6	C20	1.341871
N6	N7	1.336382
N7	C21	1.309526
N8	C21	1.350880
N8	C20	1.308163
C9	C11	1.532531
C9	C13	1.527492
C10	C12	1.530189
C10	C14	1.514952
C10	H28	1.094601
C11	H30	1.089717
C11	H29	1.088470
C12	H32	1.096701
C12	H31	1.090009
C13	C15	1.394769
C13	C16	1.391360
C14	H35	1.091037
C14	H33	1.090648
C14	H34	1.089126
C15	C17	1.384760
C16	C18	1.383933
C16	H36	1.080764
C17	C19	1.386475
C17	H37	1.081343
C18	C19	1.387643
C18	H38	1.081635
C20	H39	1.078486
C21	H40	1.078687
C22	C23	1.388911
C22	C24	1.385741
C23	C25	1.384448
C23	H41	1.082407
C24	C26	1.385712
C24	H42	1.081859
C25	C27	1.386647
C25	H43	1.081108
C26	C27	1.385236
C26	H44	1.081042

Total SCF energy

	Value	Units
Total Energy	-2044.66999189	Eh
Nuclear Repulsion	2699.96150235	Eh
Electronic Energy	-4744.63149424	Eh
One Electron Energy	-8169.89222100	Eh
Two Electron Energy	3425.26072676	Eh
Potential Energy	-4083.38701940	Eh
Kinetic Energy	2038.71702751	Eh
Virial Ratio	2.00291996
Dispersion correction	-0.024899314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53954	-24.54105	-1.00151
y	-6.20318	7.03953	0.83635
z	-8.36552	7.90299	-0.46253
μ [Debye]			3.51874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66999189	Eh
Final Single Point Energy	-2044.69489121
Nuclear Repulsion	2699.96150235	Eh
Dispersion correction	-0.024899314	Eh

Report data

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