difenoconazole_RR_CONF9_gas

Title:	difenoconazole_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466355
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_CONF9_gas
Cl	-1.304918	0.849112	1.373501
Cl	6.535531	1.629992	2.202385
O	-3.312325	-2.425408	-1.006459
O	-3.371738	-1.106472	0.779683
O	2.584800	-0.463939	-1.571728
N	-3.671835	1.178257	-0.828557
N	-2.848586	2.059018	-1.413151
N	-3.739471	2.907047	0.383357
C	-2.960757	-1.162889	-0.546713
C	-3.330375	-3.327344	0.107313
C	-3.821333	-0.171868	-1.344958
C	-3.104530	-2.395230	1.307054
C	-1.466783	-0.910355	-0.737750
C	-2.290152	-4.415013	-0.026993
C	-0.672638	-0.071367	0.037151
C	-0.831352	-1.554546	-1.803041
C	0.684079	0.096268	-0.199828
C	0.510362	-1.401115	-2.069986
C	1.282443	-0.576660	-1.256712
C	-4.205842	1.668427	0.266410
C	-2.892043	3.109616	-0.663149
C	3.476368	0.040065	-0.654183
C	3.762984	-0.664422	0.505167
C	4.124048	1.228698	-0.940497
C	4.705348	-0.169550	1.390019
C	5.074129	1.720127	-0.058374
C	5.357307	1.021585	1.104647
H	-4.329123	-3.771348	0.140783
H	-4.871202	-0.456404	-1.273502
H	-3.529870	-0.149217	-2.392348
H	-3.785680	-2.580914	2.136006
H	-2.075215	-2.456813	1.677900
H	-2.450005	-5.004506	-0.928579
H	-2.353673	-5.096516	0.822558
H	-1.280386	-4.004865	-0.056071
H	-1.406660	-2.219152	-2.432815
H	1.260269	0.749762	0.440779
H	0.971521	-1.923291	-2.897185
H	-4.883346	1.163149	0.934114
H	-2.349597	4.023036	-0.839995
H	3.268022	-1.604242	0.713784
H	3.903152	1.760554	-1.856378
H	4.941926	-0.715369	2.292541
H	5.593448	2.642318	-0.278656
H	-3.953412	3.553627	1.129294

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	1.741520
Cl2	C27	1.721453
O3	C9	1.388856
O3	C10	1.433284
O4	C12	1.417892
O4	C9	1.389753
O5	C19	1.344647
O5	C22	1.375064
N6	C11	1.453223
N6	N7	1.339862
N6	C20	1.313158
N7	C21	1.291568
N8	C21	1.361743
N8	H45	1.010078
N8	C20	1.328668
C9	C13	1.527163
C9	C11	1.536199
C10	H28	1.093507
C10	C14	1.511002
C10	C12	1.535976
C11	H29	1.090088
C11	H30	1.087423
C12	H32	1.095814
C12	H31	1.088855
C13	C15	1.391057
C13	C16	1.397712
C14	H33	1.088996
C14	H34	1.090971
C14	H35	1.090273
C15	C17	1.387423
C16	C18	1.376589
C16	H36	1.081340
C17	H37	1.081400
C17	C19	1.388480
C18	C19	1.391851
C18	H38	1.081478
C20	H39	1.077101
C21	H40	1.076967
C22	C24	1.383587
C22	C23	1.386558
C23	C25	1.384164
C23	H41	1.082483
C24	C26	1.386469
C24	H42	1.081898
C25	H43	1.080941
C25	C27	1.387548
C26	C27	1.385918
C26	H44	1.081042

Total SCF energy

	Value	Units
Total Energy	-2045.04895280	Eh
Nuclear Repulsion	2819.63859997	Eh
Electronic Energy	-4864.68755277	Eh
One Electron Energy	-8386.51321421	Eh
Two Electron Energy	3521.82566144	Eh
Potential Energy	-4084.15043203	Eh
Kinetic Energy	2039.10147923	Eh
Virial Ratio	2.00291671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.37969	17.54687	-5.83282
y	-18.39539	20.28089	1.88550
z	-7.41658	7.63865	0.22207
μ [Debye]			15.59145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.0489528	Eh
Dispersion correction	-0.02646838	Eh
Final Single Point Energy	-2045.07542119	Eh
Nuclear Repulsion	2819.63859997	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License