difenoconazole_RR_CONF8_gas

Title:	difenoconazole_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438538
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_RR_CONF8_gas
Cl	1.326097	-0.144228	-2.659816
Cl	-6.559814	1.603795	-0.657257
O	4.048848	-0.367223	0.929958
O	3.935664	-0.465967	-1.292518
O	-2.051195	-1.900572	0.644036
N	2.057727	2.029607	0.540036
N	2.151798	2.098372	1.870952
N	0.053171	2.537084	1.211066
C	3.247822	-0.025868	-0.164372
C	4.922920	-1.425989	0.556482
C	3.127734	1.509858	-0.265277
C	4.559700	-1.667439	-0.911696
C	1.863005	-0.655927	-0.024333
C	4.752439	-2.640747	1.441742
C	0.933003	-0.694228	-1.062545
C	1.429654	-1.079064	1.227865
C	-0.369747	-1.115671	-0.861681
C	0.131921	-1.502141	1.455142
C	-0.771431	-1.502901	0.408404
C	0.795183	2.281593	0.164417
C	0.931970	2.411376	2.230337
C	-3.064714	-1.040112	0.325282
C	-2.939087	0.338692	0.445366
C	-4.262751	-1.603132	-0.088519
C	-4.020115	1.149920	0.139458
C	-5.343150	-0.789288	-0.384558
C	-5.215675	0.586070	-0.275366
H	5.950058	-1.054624	0.641974
H	2.931264	1.783432	-1.300768
H	4.067331	1.966974	0.041466
H	5.425334	-1.833539	-1.552459
H	3.878012	-2.521748	-1.018483
H	3.744075	-3.049735	1.368688
H	4.951377	-2.399796	2.485351
H	5.454648	-3.421577	1.145164
H	2.117735	-1.033207	2.058973
H	-1.071182	-1.122324	-1.685413
H	-0.185919	-1.802460	2.444244
H	0.472930	2.271543	-0.865845
H	0.664109	2.562044	3.264168
H	-2.018110	0.799936	0.783007
H	-4.349219	-2.678058	-0.174289
H	-3.925018	2.222541	0.234738
H	-6.277779	-1.226069	-0.707471

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	1.734444
Cl2	C27	1.728674
O3	C9	1.398472
O3	C10	1.422839
O4	C9	1.392669
O4	C12	1.406407
O5	C19	1.360684
O5	C22	1.367193
N6	N7	1.336007
N6	C11	1.436518
N6	C20	1.341120
N7	C21	1.309622
N8	C21	1.351667
N8	C20	1.308179
C9	C13	1.527843
C9	C11	1.543715
C10	H28	1.095552
C10	C12	1.531592
C10	C14	1.512741
C11	H29	1.088892
C11	H30	1.088985
C12	H32	1.098156
C12	H31	1.089720
C13	C15	1.394365
C13	C16	1.390984
C14	H35	1.091216
C14	H34	1.089382
C14	H33	1.090599
C15	C17	1.383878
C16	H36	1.079953
C16	C18	1.383749
C17	H37	1.081938
C17	C19	1.387232
C18	C19	1.382645
C18	H38	1.081451
C20	H39	1.079531
C21	H40	1.078544
C22	C23	1.389713
C22	C24	1.386909
C23	H41	1.083949
C23	C25	1.385746
C24	H42	1.081804
C24	C26	1.384645
C25	H43	1.081035
C25	C27	1.385413
C26	H44	1.081010
C26	C27	1.385562

Total SCF energy

	Value	Units
Total Energy	-2044.66623083	Eh
Nuclear Repulsion	2839.90933993	Eh
Electronic Energy	-4884.57557076	Eh
One Electron Energy	-8450.27332877	Eh
Two Electron Energy	3565.69775801	Eh
Potential Energy	-4083.39324552	Eh
Kinetic Energy	2038.72701469	Eh
Virial Ratio	2.00291320
Dispersion correction	-0.027930214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.62914	-26.16496	1.46418
y	-11.88355	10.73732	-1.14623
z	11.28902	-11.53061	-0.24158
μ [Debye]			4.76614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66623083	Eh
Final Single Point Energy	-2044.69416104
Nuclear Repulsion	2839.90933993	Eh
Dispersion correction	-0.027930214	Eh

Report data

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