difenoconazole_RR_CONF16_gas

Title:	difenoconazole_RR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438569
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF16_gas
Cl	1.283891	-1.616234	2.090604
Cl	-6.582515	1.034041	0.782444
O	3.952355	-0.968898	1.001107
O	4.160208	0.400115	-0.731472
O	-1.838328	-1.188598	-1.838840
N	2.002723	2.080011	0.822430
N	2.144062	2.926306	-0.201453
N	-0.000345	2.837914	0.450695
C	3.286487	0.026508	0.288085
C	4.789013	-1.680487	0.102991
C	3.071798	1.217921	1.242596
C	4.806114	-0.782047	-1.148235
C	1.949796	-0.438907	-0.288283
C	4.276059	-3.080951	-0.162337
C	0.989494	-1.123401	0.454982
C	1.592455	-0.042009	-1.573055
C	-0.271084	-1.388950	-0.050716
C	0.338837	-0.296408	-2.101187
C	-0.596943	-0.958891	-1.328385
C	0.714653	2.031020	1.191919
C	0.922892	3.362691	-0.385409
C	-2.909817	-0.640635	-1.189550
C	-4.115880	-1.320265	-1.282242
C	-2.831608	0.560701	-0.495595
C	-5.249630	-0.801333	-0.680524
C	-3.967340	1.072461	0.111870
C	-5.170015	0.391597	0.020367
H	5.781013	-1.733858	0.561269
H	3.994108	1.792824	1.315453
H	2.825926	0.833810	2.231334
H	5.811735	-0.527263	-1.483219
H	4.274786	-1.257110	-1.982769
H	4.206059	-3.654306	0.761109
H	4.955771	-3.610374	-0.832207
H	3.289946	-3.063275	-0.628038
H	2.302823	0.521076	-2.161376
H	-1.001470	-1.909564	0.554468
H	0.078692	0.041814	-3.094945
H	0.354026	1.405841	1.994751
H	0.686900	4.090540	-1.145600
H	-4.165825	-2.253180	-1.827913
H	-1.905785	1.119000	-0.422448
H	-6.189893	-1.330131	-0.751078
H	-3.906315	2.008271	0.649771

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	1.733440
Cl2	C27	1.728772
O3	C10	1.418791
O3	C9	1.393777
O4	C9	1.393724
O4	C12	1.410104
O5	C19	1.361751
O5	C22	1.367454
N6	C11	1.436196
N6	N7	1.335862
N6	C20	1.340913
N7	C21	1.309782
N8	C20	1.308325
N8	C21	1.351602
C9	C11	1.541638
C9	C13	1.528252
C10	H28	1.094044
C10	C14	1.514866
C10	C12	1.540472
C11	H29	1.089255
C11	H30	1.088851
C12	H31	1.090139
C12	H32	1.097470
C13	C15	1.393971
C13	C16	1.391352
C14	H34	1.091340
C14	H35	1.090692
C14	H33	1.089215
C15	C17	1.383945
C16	H36	1.080652
C16	C18	1.383908
C17	H37	1.082012
C17	C19	1.386929
C18	C19	1.382675
C18	H38	1.081492
C20	H39	1.079555
C21	H40	1.078586
C22	C23	1.387471
C22	C24	1.389568
C23	C25	1.384465
C23	H41	1.081934
C24	H42	1.083603
C24	C26	1.385929
C25	C27	1.385882
C25	H43	1.081064
C26	C27	1.385054
C26	H44	1.081111

Total SCF energy

	Value	Units
Total Energy	-2044.66621626	Eh
Nuclear Repulsion	2848.64640020	Eh
Electronic Energy	-4893.31261647	Eh
One Electron Energy	-8467.68217178	Eh
Two Electron Energy	3574.36955531	Eh
Potential Energy	-4083.38963897	Eh
Kinetic Energy	2038.72342270	Eh
Virial Ratio	2.00291496
Dispersion correction	-0.028311869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.91387	-25.45389	1.45998
y	-6.48475	5.36695	-1.11779
z	-9.68552	9.37505	-0.31048
μ [Debye]			4.73989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66621626	Eh
Final Single Point Energy	-2044.69452813
Nuclear Repulsion	2848.6464002	Eh
Dispersion correction	-0.028311869	Eh

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