difenoconazole_RR_CONF112_gas

Title:	difenoconazole_RR_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465294
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF112_gas
Cl	-0.806521	0.052815	2.412993
Cl	6.966767	0.958169	1.824056
O	-3.674980	-1.480089	-0.711290
O	-3.024543	-1.706626	1.423440
O	2.276843	0.227613	-1.600192
N	-3.646166	1.379593	-0.385022
N	-4.679286	1.481854	-1.232841
N	-3.029006	2.749719	-1.873768
C	-2.955606	-0.876788	0.317152
C	-4.032056	-2.813010	-0.320017
C	-3.671034	0.433417	0.718796
C	-3.174138	-3.021393	0.921682
C	-1.526333	-0.602355	-0.141164
C	-3.773153	-3.788223	-1.441923
C	-0.517301	-0.176068	0.722632
C	-1.189777	-0.722960	-1.490843
C	0.764752	0.110431	0.274670
C	0.077246	-0.446069	-1.962422
C	1.068136	-0.033348	-1.075269
C	-2.636315	2.131142	-0.762868
C	-4.296389	2.322417	-2.134890
C	3.364555	0.391077	-0.769877
C	3.922801	1.650327	-0.644027
C	3.912297	-0.700191	-0.114046
C	5.042708	1.825620	0.153735
C	5.027549	-0.524122	0.687367
C	5.585511	0.739418	0.822482
H	-5.095090	-2.820906	-0.055936
H	-3.194564	0.893405	1.582440
H	-4.715901	0.239469	0.950452
H	-3.650015	-3.632732	1.686367
H	-2.200940	-3.461117	0.671460
H	-4.054386	-4.794810	-1.131511
H	-2.719410	-3.803966	-1.721597
H	-4.363564	-3.544326	-2.323719
H	-1.941983	-1.061399	-2.189684
H	1.516787	0.426948	0.984802
H	0.314883	-0.567201	-3.010868
H	-1.683237	2.232130	-0.268095
H	-4.888501	2.648562	-2.973663
H	3.497930	2.490162	-1.177613
H	3.481861	-1.686258	-0.233084
H	5.491008	2.804045	0.253389
H	5.465834	-1.369011	1.199696
H	-2.481461	3.406477	-2.411673

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.730132
Cl2	C27	1.720137
O3	C9	1.392539
O3	C10	1.434321
O4	C9	1.384650
O4	C12	1.415186
O5	C22	1.378137
O5	C19	1.343360
N6	C20	1.314303
N6	C11	1.454057
N6	N7	1.340370
N7	C21	1.291065
N8	C20	1.330768
N8	C21	1.362729
N8	H45	1.010187
C9	C11	1.545895
C9	C13	1.525840
C10	C12	1.523569
C10	H28	1.095373
C10	C14	1.508888
C11	H30	1.087671
C11	H29	1.088344
C12	H32	1.096851
C12	H31	1.088548
C13	C15	1.394995
C13	C16	1.396227
C14	H34	1.090339
C14	H35	1.088869
C14	H33	1.090259
C15	C17	1.387952
C16	H36	1.081080
C16	C18	1.380001
C17	H37	1.081678
C17	C19	1.391061
C18	H38	1.081843
C18	C19	1.392567
C20	H39	1.078590
C21	H40	1.077268
C22	C23	1.383180
C22	C24	1.386002
C23	C25	1.386125
C23	H41	1.081921
C24	C26	1.384576
C24	H42	1.082485
C25	C27	1.386251
C25	H43	1.080842
C26	H44	1.080931
C26	C27	1.387844

Total SCF energy

	Value	Units
Total Energy	-2045.04841321	Eh
Nuclear Repulsion	2787.64327303	Eh
Electronic Energy	-4832.69168624	Eh
One Electron Energy	-8321.94524201	Eh
Two Electron Energy	3489.25355577	Eh
Potential Energy	-4084.13302334	Eh
Kinetic Energy	2039.08461013	Eh
Virial Ratio	2.00292475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.57453	23.18776	-4.38677
y	-12.46850	14.67470	2.20620
z	-15.32663	12.99817	-2.32846
μ [Debye]			13.81317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04841321	Eh
Dispersion correction	-0.0258905	Eh
Final Single Point Energy	-2045.07430371	Eh
Nuclear Repulsion	2787.64327303	Eh

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