difenoconazole_RR_CONF46_gas

Title:	difenoconazole_RR_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465318
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_CONF46_gas
Cl	-0.578431	1.363989	1.366819
Cl	7.224194	1.972258	1.341393
O	-3.278055	-1.440359	-0.903225
O	-3.007396	-0.303752	0.985040
O	3.010063	-1.485571	-0.789555
N	-4.293499	1.180433	-0.948097
N	-4.735653	2.102996	-0.084060
N	-6.403036	1.095313	-1.054450
C	-2.535619	-0.403554	-0.315240
C	-3.735055	-2.320574	0.134851
C	-2.873725	0.888392	-1.065964
C	-3.217513	-1.635768	1.403750
C	-1.041170	-0.662663	-0.406214
C	-3.243700	-3.736156	-0.056344
C	-0.102786	0.076285	0.313071
C	-0.549736	-1.647735	-1.262788
C	1.257525	-0.167275	0.211563
C	0.798509	-1.908311	-1.384387
C	1.712005	-1.168042	-0.639301
C	-5.285977	0.554413	-1.536845
C	-6.023298	2.048857	-0.158082
C	3.979031	-0.654620	-0.274426
C	4.671586	-1.045918	0.858004
C	4.278660	0.536358	-0.916258
C	5.679457	-0.235065	1.356885
C	5.281683	1.348758	-0.415693
C	5.976164	0.960804	0.721318
H	-4.830982	-2.308815	0.111927
H	-2.615764	0.785285	-2.119148
H	-2.340636	1.741164	-0.653298
H	-3.933485	-1.636542	2.224062
H	-2.284753	-2.093300	1.753116
H	-2.156260	-3.794502	-0.013325
H	-3.575763	-4.150830	-1.007227
H	-3.643804	-4.373237	0.733461
H	-1.242364	-2.228925	-1.854864
H	1.947320	0.423530	0.798391
H	1.153318	-2.681207	-2.052407
H	-5.210616	-0.231505	-2.269389
H	-6.706603	2.665512	0.401918
H	4.436373	-1.984209	1.342718
H	3.742620	0.825611	-1.810976
H	6.230945	-0.534808	2.236924
H	5.528030	2.276882	-0.911946
H	-7.346002	0.846500	-1.318234

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	1.730550
Cl2	C27	1.721950
O3	C10	1.435698
O3	C9	1.404244
O4	C12	1.411996
O4	C9	1.386817
O5	C19	1.344751
O5	C22	1.376494
N6	N7	1.339098
N6	C20	1.312836
N6	C11	1.454283
N7	C21	1.290907
N8	C20	1.331577
N8	H45	1.010285
N8	C21	1.362690
C9	C11	1.532001
C9	C13	1.519471
C10	C12	1.531964
C10	H28	1.096230
C10	C14	1.510582
C11	H29	1.089207
C11	H30	1.087059
C12	H32	1.096099
C12	H31	1.088820
C13	C16	1.394845
C13	C15	1.394267
C14	H33	1.089853
C14	H34	1.089219
C14	H35	1.090755
C15	C17	1.385666
C16	C18	1.378568
C16	H36	1.080773
C17	H37	1.081312
C17	C19	1.389984
C18	C19	1.391986
C18	H38	1.081438
C20	H39	1.077018
C21	H40	1.077390
C22	C23	1.383887
C22	C24	1.385696
C23	C25	1.386423
C23	H41	1.081972
C24	C26	1.384418
C24	H42	1.082371
C25	C27	1.386392
C25	H43	1.080950
C26	H44	1.080911
C26	C27	1.387662

Total SCF energy

	Value	Units
Total Energy	-2045.05036957	Eh
Nuclear Repulsion	2741.28429659	Eh
Electronic Energy	-4786.33466616	Eh
One Electron Energy	-8230.62203189	Eh
Two Electron Energy	3444.28736574	Eh
Potential Energy	-4084.13917471	Eh
Kinetic Energy	2039.08880514	Eh
Virial Ratio	2.00292364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.64292	21.93725	-8.70567
y	-19.97958	19.93070	-0.04889
z	-8.13583	6.24177	-1.89406
μ [Debye]			22.64605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05036957	Eh
Dispersion correction	-0.02502455	Eh
Final Single Point Energy	-2045.07539412	Eh
Nuclear Repulsion	2741.28429659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License