difenoconazole_RR_CONF19_gas

Title:	difenoconazole_RR_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465193
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_CONF19_gas
Cl	0.749492	-1.830277	0.050034
Cl	-7.219396	-2.283516	-0.788429
O	2.915456	-0.075677	-0.952675
O	3.176956	1.955462	-0.110017
O	-3.020022	1.473377	0.794348
N	4.592316	-0.145902	1.187037
N	5.508428	0.815354	1.025766
N	6.515564	-1.093173	0.750621
C	2.555952	0.719126	0.123686
C	3.005607	0.755702	-2.111242
C	3.180354	0.128551	1.390712
C	3.087743	2.174601	-1.514114
C	1.057273	0.869156	0.314448
C	1.839588	0.560320	-3.054478
C	0.176387	-0.210337	0.270298
C	0.506351	2.125181	0.568328
C	-1.190686	-0.051762	0.421658
C	-0.851170	2.312191	0.718373
C	-1.711582	1.221122	0.631330
C	5.233160	-1.290985	1.003756
C	6.662903	0.214934	0.759991
C	-3.966446	0.550317	0.411040
C	-4.822206	0.046501	1.374622
C	-4.102922	0.188794	-0.920759
C	-5.830365	-0.829319	1.003378
C	-5.103593	-0.693967	-1.289408
C	-5.965788	-1.198197	-0.325949
H	3.936306	0.485475	-2.616461
H	2.709931	-0.818547	1.647003
H	3.059022	0.806906	2.235944
H	3.968115	2.730763	-1.835260
H	2.198980	2.765467	-1.755000
H	0.892667	0.827667	-2.585054
H	1.777683	-0.472990	-3.391460
H	1.967573	1.187909	-3.937550
H	1.154447	2.988073	0.638460
H	-1.835791	-0.918787	0.380096
H	-1.255338	3.298561	0.900536
H	4.738127	-2.247716	1.068666
H	7.580791	0.755616	0.586747
H	-4.714115	0.347230	2.408291
H	-3.444594	0.601284	-1.674833
H	-6.509010	-1.220840	1.748207
H	-5.221546	-0.977710	-2.325872
H	5.233467	1.790654	0.999310

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	1.732389
Cl2	C27	1.721435
O3	C9	1.385463
O3	C10	1.428844
O4	C9	1.403136
O4	C12	1.423892
O5	C19	1.342469
O5	C22	1.376475
N6	C20	1.324948
N6	C11	1.452737
N6	N7	1.337641
N7	H45	1.013663
N7	C21	1.328139
N8	C21	1.316412
N8	C20	1.322031
C9	C11	1.531017
C9	C13	1.518202
C10	C12	1.541617
C10	H28	1.092918
C10	C14	1.512438
C11	H29	1.088107
C11	H30	1.090552
C12	H31	1.089727
C12	H32	1.094097
C13	C16	1.394837
C13	C15	1.393992
C14	H34	1.088632
C14	H35	1.090901
C14	H33	1.090180
C15	C17	1.384538
C16	H36	1.081448
C16	C18	1.378532
C17	H37	1.081490
C17	C19	1.391233
C18	C19	1.392234
C18	H38	1.081416
C20	H39	1.079169
C21	H40	1.079291
C22	C24	1.386727
C22	C23	1.383707
C23	C25	1.386098
C23	H41	1.081940
C24	H42	1.082669
C24	C26	1.384381
C25	H43	1.081026
C25	C27	1.386189
C26	H44	1.081055
C26	C27	1.387761

Total SCF energy

	Value	Units
Total Energy	-2045.04018881	Eh
Nuclear Repulsion	2754.54704962	Eh
Electronic Energy	-4799.58723843	Eh
One Electron Energy	-8255.60397077	Eh
Two Electron Energy	3456.01673234	Eh
Potential Energy	-4084.11365665	Eh
Kinetic Energy	2039.07346784	Eh
Virial Ratio	2.00292619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.26578	-17.57093	6.69486
y	16.58254	-14.88358	1.69896
z	-6.06773	6.90894	0.84121
μ [Debye]			17.68609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04018881	Eh
Dispersion correction	-0.02564397	Eh
Final Single Point Energy	-2045.06583278	Eh
Nuclear Repulsion	2754.54704962	Eh

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