difenoconazole_RR_CONF116_gas

Title:	difenoconazole_RR_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466326
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_CONF116_gas
Cl	-2.528978	0.820374	2.910756
Cl	6.868649	-0.071510	-1.924667
O	-3.002165	-1.824226	-0.713313
O	-3.606740	-1.566389	1.424850
O	2.186992	1.090176	1.388279
N	-3.422116	0.970757	-1.154161
N	-2.863090	2.173787	-0.968081
N	-2.639808	1.533096	-3.035395
C	-3.025266	-0.912483	0.354392
C	-3.220573	-3.149801	-0.201468
C	-3.980750	0.229941	-0.032662
C	-3.218232	-2.919557	1.307854
C	-1.620791	-0.397387	0.639633
C	-2.163837	-4.110689	-0.690569
C	-1.319558	0.392506	1.753908
C	-0.576025	-0.667966	-0.236948
C	-0.044339	0.869501	1.982391
C	0.710889	-0.195170	-0.037111
C	0.980392	0.576408	1.086785
C	-3.288894	0.563346	-2.395059
C	-2.390405	2.511325	-2.121328
C	3.270030	0.794552	0.593653
C	3.722427	1.746608	-0.303082
C	3.920827	-0.421040	0.727600
C	4.839110	1.480905	-1.079497
C	5.033728	-0.689900	-0.052039
C	5.485601	0.261005	-0.955680
H	-4.209393	-3.479762	-0.537065
H	-4.114198	0.940802	0.778250
H	-4.952266	-0.172045	-0.318942
H	-3.937974	-3.535950	1.843520
H	-2.223107	-3.084314	1.738127
H	-2.360747	-5.107743	-0.295320
H	-1.167925	-3.811070	-0.363186
H	-2.164418	-4.189972	-1.776987
H	-0.761398	-1.284914	-1.105135
H	0.166400	1.469151	2.857589
H	1.487995	-0.443517	-0.746469
H	-3.632277	-0.370914	-2.806564
H	-1.875938	3.432513	-2.338288
H	3.219152	2.701242	-0.380415
H	3.572621	-1.151515	1.446331
H	5.207678	2.222372	-1.774393
H	5.553276	-1.632305	0.049630
H	-2.388704	1.533753	-4.013985

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	1.727445
Cl2	C27	1.721140
O3	C10	1.437650
O3	C9	1.404209
O4	C12	1.412689
O4	C9	1.382601
O5	C19	1.345637
O5	C22	1.375426
N6	N7	1.339559
N6	C20	1.312844
N6	C11	1.455555
N7	C21	1.291256
N8	C21	1.361856
N8	H45	1.010293
N8	C20	1.331074
C9	C11	1.538796
C9	C13	1.522904
C10	C12	1.526784
C10	H28	1.095109
C10	C14	1.509707
C11	H29	1.086605
C11	H30	1.089675
C12	H32	1.096610
C12	H31	1.088534
C13	C16	1.390375
C13	C15	1.398671
C14	H33	1.090464
C14	H35	1.089307
C14	H34	1.090317
C15	C17	1.380548
C16	H36	1.081081
C16	C18	1.385503
C17	C19	1.392152
C17	H37	1.081648
C18	H38	1.081091
C18	C19	1.389643
C20	H39	1.077075
C21	H40	1.077189
C22	C23	1.383910
C22	C24	1.385331
C23	C25	1.385785
C23	H41	1.081939
C24	C26	1.385161
C24	H42	1.082319
C25	C27	1.386159
C25	H43	1.080970
C26	C27	1.387435
C26	H44	1.080923

Total SCF energy

	Value	Units
Total Energy	-2045.04900414	Eh
Nuclear Repulsion	2792.27995648	Eh
Electronic Energy	-4837.32896062	Eh
One Electron Energy	-8331.63465194	Eh
Two Electron Energy	3494.30569133	Eh
Potential Energy	-4084.13978227	Eh
Kinetic Energy	2039.09077814	Eh
Virial Ratio	2.00292200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.94676	14.67734	-4.26942
y	-15.66398	16.04136	0.37737
z	-8.32629	4.44746	-3.87883
μ [Debye]			14.69319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04900414	Eh
Dispersion correction	-0.02584021	Eh
Final Single Point Energy	-2045.07484435	Eh
Nuclear Repulsion	2792.27995648	Eh

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