difenoconazole_RS_CONF63_gas

Title:	difenoconazole_RS_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438375
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_RS_CONF63_gas
Cl	1.800813	-0.414590	-2.757283
Cl	-7.304329	2.681834	1.412689
O	3.204886	0.188908	-0.220975
O	2.324395	-0.516054	1.724240
O	-3.009544	0.038835	-1.559877
N	4.123262	-2.351890	0.426660
N	4.435599	-2.799588	1.646982
N	6.292284	-2.238317	0.518747
C	2.298687	-0.710978	0.337621
C	3.478857	1.205721	0.728574
C	2.761988	-2.143542	0.021143
C	3.294472	0.457534	2.039732
C	0.882427	-0.489849	-0.178615
C	4.862039	1.765720	0.502016
C	0.577683	-0.352193	-1.532478
C	-0.184998	-0.447210	0.712901
C	-0.720456	-0.154580	-1.972295
C	-1.492831	-0.263464	0.299496
C	-1.757817	-0.110025	-1.053745
C	5.243263	-2.012635	-0.229287
C	5.743314	-2.718299	1.656088
C	-3.974764	0.662136	-0.822148
C	-5.213845	0.048797	-0.727803
C	-3.758705	1.900419	-0.231201
C	-6.244771	0.673892	-0.044637
C	-4.785471	2.519875	0.460639
C	-6.024842	1.904567	0.551968
H	2.730475	2.005627	0.639579
H	2.675760	-2.345998	-1.045893
H	2.131067	-2.854168	0.552677
H	4.226634	-0.014507	2.371695
H	2.920328	1.092557	2.844591
H	5.621467	0.987688	0.588543
H	4.945495	2.222319	-0.483360
H	5.078464	2.537281	1.241779
H	0.012185	-0.564582	1.768576
H	-0.929940	-0.038955	-3.026823
H	-2.290035	-0.246912	1.030390
H	5.239996	-1.616071	-1.232401
H	6.325531	-3.025135	2.510899
H	-5.373507	-0.913517	-1.195602
H	-2.795694	2.388237	-0.311524
H	-7.213358	0.199070	0.027160
H	-4.622380	3.484555	0.920677

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	1.732076
Cl2	C27	1.726868
O3	C10	1.417961
O3	C9	1.393923
O4	C12	1.410127
O4	C9	1.400489
O5	C22	1.365430
O5	C19	1.358363
N6	N7	1.336852
N6	C11	1.435590
N6	C20	1.341552
N7	C21	1.310271
N8	C21	1.351035
N8	C20	1.308026
C9	C11	1.538521
C9	C13	1.523545
C10	C12	1.520828
C10	C14	1.509344
C10	H28	1.099020
C11	H30	1.088843
C11	H29	1.089490
C12	H31	1.096334
C12	H32	1.091346
C13	C16	1.391408
C13	C15	1.394548
C14	H34	1.089226
C14	H33	1.090666
C14	H35	1.090594
C15	C17	1.384794
C16	H36	1.080327
C16	C18	1.383869
C17	C19	1.386303
C17	H37	1.081333
C18	C19	1.387452
C18	H38	1.081672
C20	H39	1.078662
C21	H40	1.078808
C22	C24	1.388973
C22	C23	1.385788
C23	C25	1.385737
C23	H41	1.081839
C24	H42	1.082501
C24	C26	1.384419
C25	H43	1.081097
C25	C27	1.385232
C26	H44	1.081130
C26	C27	1.386717

Total SCF energy

	Value	Units
Total Energy	-2044.67062481	Eh
Nuclear Repulsion	2698.09818305	Eh
Electronic Energy	-4742.76880786	Eh
One Electron Energy	-8166.23197010	Eh
Two Electron Energy	3423.46316224	Eh
Potential Energy	-4083.38417867	Eh
Kinetic Energy	2038.71355386	Eh
Virial Ratio	2.00292198
Dispersion correction	-0.024665465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.64619	-25.43868	-0.79250
y	0.12257	0.67568	0.79825
z	8.53406	-8.54786	-0.01380
μ [Debye]			2.85932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67062481	Eh
Final Single Point Energy	-2044.69529027
Nuclear Repulsion	2698.09818305	Eh
Dispersion correction	-0.024665465	Eh

Report data

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