difenoconazole_RS_CONF44_gas

Title:	difenoconazole_RS_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209987
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_CONF44_gas
Cl	2.534282	1.135753	-2.589571
Cl	-7.005871	1.009210	1.885321
O	3.885858	1.033940	0.013427
O	3.103927	-0.243203	1.661629
O	-2.288828	0.516291	-1.544798
N	2.886845	-2.471211	-0.197165
N	2.056283	-2.896670	-1.153503
N	1.842702	-4.159486	0.686708
C	3.066059	-0.065015	0.274992
C	4.000300	1.829924	1.183399
C	3.695039	-1.297651	-0.382218
C	3.170819	1.053336	2.214496
C	1.634263	0.148389	-0.204255
C	5.460557	1.980002	1.557258
C	1.313439	0.660457	-1.460010
C	0.573053	-0.259047	0.596883
C	0.001307	0.798255	-1.877192
C	-0.748099	-0.143888	0.201529
C	-1.031622	0.395421	-1.044469
C	2.741330	-3.233111	0.897849
C	1.454064	-3.909385	-0.581863
C	-3.354204	0.625379	-0.698416
C	-3.414895	1.620425	0.268555
C	-4.414483	-0.249988	-0.868645
C	-4.539976	1.735230	1.067059
C	-5.545324	-0.129306	-0.076470
C	-5.601239	0.860006	0.891192
H	3.561254	2.814564	0.993168
H	4.685904	-1.459320	0.045728
H	3.805738	-1.136197	-1.452125
H	3.645651	0.990037	3.194252
H	2.171510	1.486040	2.337925
H	5.571299	2.656461	2.405662
H	5.897477	1.018116	1.830267
H	6.034850	2.391668	0.727911
H	0.781826	-0.699541	1.561969
H	-0.222417	1.202646	-2.854729
H	-1.536306	-0.489801	0.856348
H	3.303893	-3.076221	1.804670
H	0.709213	-4.492635	-1.099834
H	-2.591048	2.310595	0.396972
H	-4.357518	-1.020131	-1.626185
H	-4.593883	2.510288	1.818740
H	-6.375650	-0.808474	-0.209925

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	1.729818
Cl2	C27	1.727294
O3	C10	1.419691
O3	C9	1.395775
O4	C12	1.411081
O4	C9	1.398552
O5	C22	1.365023
O5	C19	1.358494
N6	C11	1.436894
N6	C20	1.341910
N6	N7	1.336200
N7	C21	1.309592
N8	C21	1.350134
N8	C20	1.307778
C9	C11	1.531970
C9	C13	1.524880
C10	C12	1.534369
C10	C14	1.514808
C10	H28	1.094744
C11	H29	1.091370
C11	H30	1.087668
C12	H32	1.095941
C12	H31	1.090593
C13	C15	1.393579
C13	C16	1.390681
C14	H34	1.091173
C14	H33	1.090711
C14	H35	1.089540
C15	C17	1.383734
C16	C18	1.383838
C16	H36	1.081209
C17	C19	1.386595
C17	H37	1.081278
C18	C19	1.386993
C18	H38	1.081533
C20	H39	1.078618
C21	H40	1.078553
C22	C23	1.388824
C22	C24	1.385437
C23	C25	1.384412
C23	H41	1.082381
C24	C26	1.385968
C24	H42	1.081773
C25	C27	1.386804
C25	H43	1.081039
C26	C27	1.385003
C26	H44	1.080981

Total SCF energy

	Value	Units
Total Energy	-2044.66809740	Eh
Nuclear Repulsion	2751.34490868	Eh
Electronic Energy	-4796.01300608	Eh
One Electron Energy	-8273.13174008	Eh
Two Electron Energy	3477.11873400	Eh
Potential Energy	-4083.38503762	Eh
Kinetic Energy	2038.71694021	Eh
Virial Ratio	2.00291907
Dispersion correction	-0.024998896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87796	-24.16776	0.71020
y	1.13145	0.10166	1.23311
z	10.93973	-10.06112	0.87860
μ [Debye]			4.25088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6680974	Eh
Final Single Point Energy	-2044.6930963
Nuclear Repulsion	2751.34490868	Eh
Dispersion correction	-0.024998896	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License