difenoconazole_RR_CONF6_gas

Title:	difenoconazole_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210225
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_RR_CONF6_gas
Cl	1.018870	-0.802681	-2.534099
Cl	-6.982533	0.503853	-1.177386
O	4.050007	-0.105203	0.729190
O	3.707074	-0.876781	-1.333190
O	-2.075347	-1.354163	1.419985
N	2.547784	2.295077	0.031481
N	1.260814	2.642934	-0.068325
N	2.169242	3.527053	1.781293
C	3.162969	-0.048079	-0.357668
C	4.808072	-1.308023	0.646607
C	3.147850	1.383899	-0.904543
C	4.278850	-1.956516	-0.636820
C	1.765137	-0.476553	0.077903
C	4.645573	-2.164962	1.882698
C	0.750212	-0.790413	-0.824235
C	1.427241	-0.459900	1.427083
C	-0.533740	-1.092604	-0.403784
C	0.147401	-0.737194	1.871927
C	-0.835597	-1.052321	0.949688
C	3.072141	2.824856	1.146841
C	1.079634	3.381647	0.998275
C	-3.182477	-0.892044	0.770761
C	-3.238866	0.369653	0.191063
C	-4.296291	-1.718244	0.754213
C	-4.411288	0.795086	-0.411313
C	-5.470743	-1.286554	0.160908
C	-5.522991	-0.032354	-0.425249
H	5.861610	-1.030757	0.529915
H	2.575538	1.431220	-1.828465
H	4.171920	1.694758	-1.116583
H	5.060558	-2.398846	-1.253754
H	3.531773	-2.729362	-0.413236
H	5.253402	-3.066961	1.794762
H	3.607911	-2.469765	2.022685
H	4.972415	-1.636184	2.777448
H	2.181460	-0.195629	2.154235
H	-1.291082	-1.344779	-1.133922
H	-0.090791	-0.699849	2.926174
H	4.097632	2.674542	1.445117
H	0.127842	3.839425	1.217672
H	-2.377833	1.025897	0.202875
H	-4.243732	-2.697369	1.211381
H	-4.457105	1.775528	-0.864503
H	-6.339229	-1.930201	0.149503

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	1.730885
Cl2	C27	1.727278
O3	C10	1.424169
O3	C9	1.404051
O4	C12	1.406302
O4	C9	1.390842
O5	C22	1.364105
O5	C19	1.359878
N6	C11	1.437521
N6	C20	1.341508
N6	N7	1.336884
N7	C21	1.310022
N8	C21	1.349632
N8	C20	1.307990
C9	C11	1.532926
C9	C13	1.525532
C10	C12	1.532255
C10	C14	1.512836
C10	H28	1.095644
C11	H30	1.091015
C11	H29	1.087847
C12	H32	1.097909
C12	H31	1.089647
C13	C15	1.393712
C13	C16	1.390948
C14	H33	1.091234
C14	H34	1.090524
C14	H35	1.089500
C15	C17	1.384424
C16	C18	1.383029
C16	H36	1.080479
C17	C19	1.387309
C17	H37	1.081786
C18	C19	1.384238
C18	H38	1.081465
C20	H39	1.078515
C21	H40	1.078705
C22	C23	1.389643
C22	C24	1.386889
C23	C25	1.385072
C23	H41	1.082670
C24	C26	1.384812
C24	H42	1.081874
C25	C27	1.385906
C25	H43	1.081086
C26	C27	1.385398
C26	H44	1.081055

Total SCF energy

	Value	Units
Total Energy	-2044.66858212	Eh
Nuclear Repulsion	2788.95620978	Eh
Electronic Energy	-4833.62479190	Eh
One Electron Energy	-8348.37483575	Eh
Two Electron Energy	3514.75004384	Eh
Potential Energy	-4083.38867400	Eh
Kinetic Energy	2038.72009188	Eh
Virial Ratio	2.00291776
Dispersion correction	-0.026062374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.50974	-28.06018	1.44956
y	-6.85222	5.52603	-1.32619
z	14.25495	-14.04574	0.20921
μ [Debye]			5.02208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66858212	Eh
Final Single Point Energy	-2044.6946445
Nuclear Repulsion	2788.95620978	Eh
Dispersion correction	-0.026062374	Eh

Report data

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