difenoconazole_RR_CONF42_gas

Title:	difenoconazole_RR_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465203
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_CONF42_gas
Cl	1.718775	-0.546876	3.002970
Cl	-7.414775	0.106088	-2.328555
O	2.603117	0.809692	-1.202792
O	3.100271	1.055462	0.947318
O	-2.950341	-0.831687	1.338357
N	4.665579	-0.878835	-0.206368
N	5.148256	-0.415842	-1.364716
N	6.819569	-0.568122	0.019955
C	2.472161	0.198375	0.057665
C	2.705881	2.233155	-1.001664
C	3.250391	-1.118887	0.021930
C	2.735346	2.354582	0.526795
C	1.020585	-0.084394	0.397935
C	1.577807	2.987575	-1.663465
C	0.597391	-0.406971	1.690612
C	0.049726	-0.069455	-0.598426
C	-0.730494	-0.645468	1.980477
C	-1.285980	-0.314898	-0.338002
C	-1.683534	-0.587598	0.966726
C	5.702640	-0.952254	0.614716
C	6.453557	-0.233401	-1.199393
C	-3.979531	-0.599209	0.453731
C	-4.334002	0.698640	0.120270
C	-4.678873	-1.680012	-0.052557
C	-5.396228	0.916437	-0.740454
C	-5.748950	-1.461609	-0.906577
C	-6.096656	-0.165837	-1.254699
H	3.662155	2.550265	-1.430976
H	2.864725	-1.773804	-0.759860
H	3.168707	-1.642639	0.972532
H	3.476184	3.062662	0.894005
H	1.753965	2.635655	0.925325
H	0.608917	2.700957	-1.255325
H	1.563062	2.825635	-2.740361
H	1.706915	4.057887	-1.497668
H	0.338777	0.144328	-1.617921
H	-1.038025	-0.878081	2.990999
H	-2.001321	-0.291326	-1.148088
H	5.610580	-1.294359	1.634049
H	7.100251	0.134799	-1.980979
H	-3.795084	1.539245	0.538601
H	-4.402314	-2.687462	0.228722
H	-5.684248	1.924654	-1.003222
H	-6.308106	-2.298851	-1.300182
H	4.519577	-0.161616	-2.118059

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	1.731866
Cl2	C27	1.721786
O3	C9	1.406986
O3	C10	1.441270
O4	C9	1.385858
O4	C12	1.413408
O5	C22	1.376896
O5	C19	1.342568
N6	N7	1.337576
N6	C11	1.453445
N6	C20	1.324789
N7	C21	1.328317
N7	H45	1.013604
N8	C20	1.322433
N8	C21	1.316363
C9	C11	1.530391
C9	C13	1.517503
C10	H28	1.095138
C10	C14	1.509861
C10	C12	1.533558
C11	H30	1.088408
C11	H29	1.090344
C12	H32	1.095873
C12	H31	1.088605
C13	C16	1.391232
C13	C15	1.397914
C14	H34	1.089104
C14	H35	1.090745
C14	H33	1.089714
C15	C17	1.379921
C16	H36	1.081029
C16	C18	1.382814
C17	H37	1.081591
C17	C19	1.392597
C18	H38	1.080975
C18	C19	1.390946
C20	H39	1.079143
C21	H40	1.079195
C22	C24	1.383308
C22	C23	1.386094
C23	C25	1.384415
C23	H41	1.082613
C24	H42	1.081923
C24	C26	1.386404
C25	H43	1.080974
C25	C27	1.387935
C26	H44	1.080997
C26	C27	1.386042

Total SCF energy

	Value	Units
Total Energy	-2045.04067498	Eh
Nuclear Repulsion	2732.96173941	Eh
Electronic Energy	-4778.00241439	Eh
One Electron Energy	-8212.34072118	Eh
Two Electron Energy	3434.33830679	Eh
Potential Energy	-4084.12043196	Eh
Kinetic Energy	2039.07975698	Eh
Virial Ratio	2.00292334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.11542	-14.00217	6.11325
y	10.55258	-10.50441	0.04817
z	-9.01859	7.36319	-1.65540
μ [Debye]			16.09873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04067498	Eh
Dispersion correction	-0.02521114	Eh
Final Single Point Energy	-2045.06588612	Eh
Nuclear Repulsion	2732.96173941	Eh

Report data

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