difenoconazole_RR_CONF33_gas

Title:	difenoconazole_RR_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465314
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_CONF33_gas
Cl	-0.400902	0.444260	-1.831927
Cl	7.385848	-0.117421	-1.327869
O	-2.835011	-0.868997	-0.802840
O	-3.450144	-0.604910	1.304307
O	2.704934	0.272432	2.163713
N	-4.538226	1.248768	-0.514940
N	-4.798920	1.406901	-1.819088
N	-6.598572	0.833606	-0.738269
C	-2.637828	-0.056685	0.302710
C	-3.009503	-2.206490	-0.341512
C	-3.176292	1.341198	-0.012668
C	-3.366702	-2.014668	1.146700
C	-1.190460	0.048870	0.750718
C	-1.783904	-3.065083	-0.568636
C	-0.133167	0.250016	-0.134532
C	-0.876725	-0.026359	2.107673
C	1.180494	0.322764	0.298500
C	0.421421	0.046911	2.565583
C	1.461850	0.209500	1.655425
C	-5.611603	0.893798	0.153056
C	-6.058531	1.155369	-1.947284
C	3.788045	0.178318	1.319644
C	4.133026	-1.045876	0.768979
C	4.542923	1.310242	1.067426
C	5.245476	-1.136401	-0.050401
C	5.660448	1.218814	0.251967
C	6.003082	-0.002585	-0.307735
H	-3.852832	-2.620845	-0.900313
H	-2.586829	1.822820	-0.788924
H	-3.161155	1.963933	0.881098
H	-4.326269	-2.451681	1.423404
H	-2.596136	-2.432425	1.801984
H	-0.924699	-2.701923	-0.004834
H	-1.515865	-3.090042	-1.623575
H	-1.984483	-4.090000	-0.253526
H	-1.670397	-0.158727	2.830214
H	1.969921	0.474661	-0.424663
H	0.639521	-0.025323	3.622307
H	-5.681839	0.700695	1.210083
H	-6.611995	1.193891	-2.870721
H	3.545674	-1.929420	0.984604
H	4.268811	2.256679	1.514632
H	5.526609	-2.087075	-0.481482
H	6.261577	2.095459	0.054214
H	-7.561677	0.600178	-0.542093

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	1.729324
Cl2	C27	1.722180
O3	C9	1.385992
O3	C10	1.425538
O4	C9	1.401287
O4	C12	1.420993
O5	C22	1.376386
O5	C19	1.344461
N6	C11	1.454539
N6	C20	1.313149
N6	N7	1.339317
N7	C21	1.290861
N8	H45	1.010220
N8	C21	1.362679
N8	C20	1.331237
C9	C11	1.530844
C9	C13	1.518791
C10	H28	1.093230
C10	C14	1.513559
C10	C12	1.542453
C11	H30	1.089424
C11	H29	1.087198
C12	H32	1.094390
C12	H31	1.090098
C13	C16	1.394782
C13	C15	1.393555
C14	H34	1.088744
C14	H35	1.090863
C14	H33	1.089950
C15	C17	1.385104
C16	C18	1.378489
C16	H36	1.081435
C17	C19	1.390408
C17	H37	1.081311
C18	H38	1.081412
C18	C19	1.391875
C20	H39	1.076814
C21	H40	1.077285
C22	C24	1.383729
C22	C23	1.385963
C23	H41	1.082648
C23	C25	1.384602
C24	H42	1.082069
C24	C26	1.386432
C25	H43	1.081040
C25	C27	1.387705
C26	H44	1.081189
C26	C27	1.386535

Total SCF energy

	Value	Units
Total Energy	-2045.04982038	Eh
Nuclear Repulsion	2758.44944031	Eh
Electronic Energy	-4803.49926069	Eh
One Electron Energy	-8264.94891721	Eh
Two Electron Energy	3461.44965652	Eh
Potential Energy	-4084.14574318	Eh
Kinetic Energy	2039.09592280	Eh
Virial Ratio	2.00291987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.59106	19.67122	-8.91984
y	-10.25829	10.66599	0.40769
z	10.21173	-9.96784	0.24389
μ [Debye]			22.70456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04982038	Eh
Dispersion correction	-0.02554256	Eh
Final Single Point Energy	-2045.07536294	Eh
Nuclear Repulsion	2758.44944031	Eh

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