difenoconazole_RR_CONF22_gas

Title:	difenoconazole_RR_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438565
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_CONF22_gas
Cl	2.227270	-1.669285	2.446472
Cl	-6.587715	1.774668	-1.028910
O	4.242227	-0.733592	0.511891
O	3.660638	0.512731	-1.226345
O	-2.084038	-1.845822	-0.071108
N	1.960012	2.071825	0.843899
N	1.721993	2.862940	-0.206026
N	-0.144440	2.592437	1.008245
C	3.243089	0.115427	0.042698
C	4.797126	-1.420745	-0.598597
C	3.191514	1.342529	0.972729
C	4.278128	-0.614997	-1.805438
C	1.867029	-0.545462	-0.021739
C	4.392083	-2.880551	-0.626196
C	1.325543	-1.302957	1.012927
C	1.031568	-0.253523	-1.098133
C	0.008599	-1.736156	0.988311
C	-0.281164	-0.678794	-1.149174
C	-0.796467	-1.410274	-0.089097
C	0.831418	1.910487	1.550644
C	0.453800	3.157332	-0.064089
C	-3.090422	-0.949947	-0.302725
C	-4.255670	-1.453550	-0.862828
C	-2.998955	0.393502	0.040105
C	-5.336382	-0.616395	-1.081022
C	-4.080289	1.229693	-0.188435
C	-5.242970	0.725350	-0.747121
H	5.884858	-1.343468	-0.512985
H	4.028884	2.002825	0.751034
H	3.279414	1.004922	2.004497
H	5.072068	-0.271905	-2.468824
H	3.564612	-1.202552	-2.396635
H	3.310648	-2.993433	-0.707977
H	4.721044	-3.396378	0.274692
H	4.848114	-3.380977	-1.481994
H	1.415906	0.352175	-1.906464
H	-0.398026	-2.305795	1.812689
H	-0.904068	-0.420939	-1.995343
H	0.773470	1.300948	2.439791
H	-0.059851	3.808574	-0.753593
H	-4.316298	-2.502086	-1.122497
H	-2.103133	0.812188	0.482912
H	-6.245342	-1.007846	-1.516059
H	-4.009494	2.274721	0.079185

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	1.732732
Cl2	C27	1.728818
O3	C10	1.418899
O3	C9	1.392570
O4	C12	1.410111
O4	C9	1.393796
O5	C19	1.359362
O5	C22	1.367131
N6	C11	1.437034
N6	N7	1.335986
N6	C20	1.341359
N7	C21	1.309628
N8	C20	1.308263
N8	C21	1.351628
C9	C11	1.540583
C9	C13	1.527896
C10	C12	1.541121
C10	H28	1.093829
C10	C14	1.515208
C11	H30	1.089151
C11	H29	1.089187
C12	H31	1.090016
C12	H32	1.097196
C13	C16	1.393502
C13	C15	1.391955
C14	H35	1.091229
C14	H33	1.090382
C14	H34	1.088987
C15	C17	1.386582
C16	H36	1.080733
C16	C18	1.380842
C17	C19	1.383885
C17	H37	1.081403
C18	H38	1.081897
C18	C19	1.387214
C20	H39	1.079573
C21	H40	1.078596
C22	C24	1.389516
C22	C23	1.387492
C23	H41	1.081911
C23	C25	1.384332
C24	C26	1.385904
C24	H42	1.083454
C25	H43	1.081064
C25	C27	1.385819
C26	H44	1.081072
C26	C27	1.385034

Total SCF energy

	Value	Units
Total Energy	-2044.66648489	Eh
Nuclear Repulsion	2839.26880215	Eh
Electronic Energy	-4883.93528704	Eh
One Electron Energy	-8448.89821503	Eh
Two Electron Energy	3564.96292799	Eh
Potential Energy	-4083.39333514	Eh
Kinetic Energy	2038.72685025	Eh
Virial Ratio	2.00291340
Dispersion correction	-0.028259027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.68391	-22.32875	1.35516
y	-7.24061	6.15493	-1.08569
z	-8.66283	8.26457	-0.39826
μ [Debye]			4.52823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66648489	Eh
Final Single Point Energy	-2044.69474392
Nuclear Repulsion	2839.26880215	Eh
Dispersion correction	-0.028259027	Eh

Report data

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