difenoconazole_RS_CONF61_gas

Title:	difenoconazole_RS_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438376
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_RS_CONF61_gas
Cl	1.745884	-0.598238	-2.722646
Cl	-7.735792	1.139587	1.323073
O	3.419339	0.012913	-0.356496
O	2.511584	-0.098528	1.697288
O	-2.644806	1.434526	-1.551215
N	3.675585	-2.538772	0.715405
N	3.932503	-2.848123	1.990354
N	5.793424	-3.027246	0.749614
C	2.346301	-0.503576	0.366854
C	3.996635	1.072687	0.387785
C	2.395592	-2.038938	0.299028
C	3.710450	0.634587	1.815727
C	1.008640	0.006854	-0.155741
C	5.459374	1.209591	0.042139
C	0.667443	0.002004	-1.507738
C	0.052584	0.491687	0.731724
C	-0.560877	0.462286	-1.952376
C	-1.179958	0.961988	0.313881
C	-1.484083	0.948035	-1.039925
C	4.799799	-2.642818	-0.009068
C	5.209922	-3.138149	1.962998
C	-3.802899	1.340108	-0.835015
C	-4.619837	2.458749	-0.783163
C	-4.197544	0.155609	-0.226259
C	-5.836982	2.396366	-0.124110
C	-5.408938	0.096794	0.441802
C	-6.224480	1.217094	0.491225
H	3.468955	2.010717	0.165913
H	2.195736	-2.382229	-0.715245
H	1.633168	-2.456148	0.954785
H	4.513383	0.004638	2.215985
H	3.555759	1.473936	2.495888
H	6.001474	0.285639	0.247394
H	5.593576	1.462600	-1.008753
H	5.909763	2.007943	0.632955
H	0.283723	0.512677	1.786801
H	-0.800950	0.451185	-3.006642
H	-1.885011	1.342985	1.040504
H	4.839679	-2.433907	-1.066583
H	5.740622	-3.450426	2.848830
H	-4.306193	3.375253	-1.264909
H	-3.569073	-0.724405	-0.273500
H	-6.477347	3.266563	-0.085209
H	-5.720249	-0.823707	0.915847

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	1.731856
Cl2	C27	1.726859
O3	C10	1.417867
O3	C9	1.393344
O4	C12	1.410236
O4	C9	1.400513
O5	C19	1.358444
O5	C22	1.364931
N6	N7	1.336862
N6	C11	1.435822
N6	C20	1.341471
N7	C21	1.310215
N8	C21	1.350953
N8	C20	1.307927
C9	C11	1.537650
C9	C13	1.524133
C10	C12	1.520806
C10	C14	1.509245
C10	H28	1.098897
C11	H29	1.089285
C11	H30	1.088748
C12	H31	1.096241
C12	H32	1.091355
C13	C16	1.391654
C13	C15	1.394394
C14	H34	1.089219
C14	H33	1.090729
C14	H35	1.090541
C15	C17	1.385039
C16	H36	1.080302
C16	C18	1.383812
C17	C19	1.385939
C17	H37	1.081312
C18	C19	1.387616
C18	H38	1.081776
C20	H39	1.078690
C21	H40	1.078822
C22	C23	1.386158
C22	C24	1.389016
C23	H41	1.081865
C23	C25	1.385527
C24	H42	1.082420
C24	C26	1.384644
C25	H43	1.081121
C25	C27	1.385451
C26	H44	1.081182
C26	C27	1.386587

Total SCF energy

	Value	Units
Total Energy	-2044.67068937	Eh
Nuclear Repulsion	2695.61677304	Eh
Electronic Energy	-4740.28746241	Eh
One Electron Energy	-8161.28256002	Eh
Two Electron Energy	3420.99509760	Eh
Potential Energy	-4083.38529172	Eh
Kinetic Energy	2038.71460235	Eh
Virial Ratio	2.00292149
Dispersion correction	-0.024592776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67799	-28.15532	-0.47733
y	3.30499	-2.18238	1.12260
z	7.28403	-7.44381	-0.15978
μ [Debye]			3.12715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67068937	Eh
Final Single Point Energy	-2044.69528215
Nuclear Repulsion	2695.61677304	Eh
Dispersion correction	-0.024592776	Eh

Report data

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