difenoconazole_RS_CONF85_gas

Title:	difenoconazole_RS_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209958
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF85_gas
Cl	0.282630	-1.526426	-1.268831
Cl	-7.641077	-0.104155	-0.655069
O	3.027208	-0.577778	-0.859641
O	3.517818	0.838325	0.796848
O	-2.459630	2.561185	-0.089310
N	3.661609	-1.983657	1.476001
N	4.646608	-1.682227	2.326514
N	5.217275	-3.441530	1.055939
C	2.563862	-0.074666	0.358817
C	4.089181	0.234379	-1.345922
C	2.461651	-1.203079	1.393534
C	4.092142	1.403211	-0.360269
C	1.198373	0.591948	0.198305
C	5.390634	-0.540622	-1.372907
C	0.138914	0.020276	-0.502805
C	0.956793	1.818529	0.811072
C	-1.094059	0.645206	-0.610992
C	-0.264085	2.461014	0.724528
C	-1.293291	1.871984	0.006128
C	4.022261	-3.031508	0.719934
C	5.555412	-2.582234	2.041719
C	-3.642457	1.890608	-0.221264
C	-4.003794	0.870308	0.649154
C	-4.511635	2.298077	-1.220333
C	-5.235694	0.253992	0.511863
C	-5.749394	1.688534	-1.351010
C	-6.104234	0.664836	-0.488060
H	3.831627	0.570062	-2.354760
H	1.633902	-1.862308	1.134474
H	2.256647	-0.777669	2.374864
H	5.091909	1.759848	-0.112342
H	3.497967	2.248002	-0.729872
H	5.284951	-1.467500	-1.935354
H	6.169900	0.052347	-1.854377
H	5.729127	-0.790602	-0.366747
H	1.748984	2.281704	1.382836
H	-1.883486	0.171282	-1.178574
H	-0.421936	3.414286	1.210471
H	3.388483	-3.448006	-0.047375
H	6.494973	-2.627038	2.569948
H	-3.332109	0.555918	1.437541
H	-4.223086	3.096673	-1.890649
H	-5.521242	-0.539643	1.188076
H	-6.430601	2.006624	-2.127730

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	1.731975
Cl2	C27	1.726594
O3	C10	1.422623
O3	C9	1.397301
O4	C12	1.409916
O4	C9	1.391207
O5	C22	1.366077
O5	C19	1.358106
N6	C11	1.433877
N6	C20	1.341529
N6	N7	1.335835
N7	C21	1.310361
N8	C21	1.350736
N8	C20	1.307316
C9	C11	1.534406
C9	C13	1.527972
C10	C12	1.528950
C10	C14	1.514970
C10	H28	1.093970
C11	H29	1.089433
C11	H30	1.089040
C12	H32	1.096960
C12	H31	1.090042
C13	C15	1.393132
C13	C16	1.392245
C14	H34	1.091183
C14	H35	1.090608
C14	H33	1.089320
C15	C17	1.386530
C16	C18	1.382324
C16	H36	1.081208
C17	C19	1.387629
C17	H37	1.081641
C18	C19	1.386478
C18	H38	1.081566
C20	H39	1.078846
C21	H40	1.078799
C22	C23	1.388958
C22	C24	1.385511
C23	C25	1.384295
C23	H41	1.082384
C24	C26	1.385881
C24	H42	1.081822
C25	C27	1.386723
C25	H43	1.081045
C26	C27	1.385118
C26	H44	1.080980

Total SCF energy

	Value	Units
Total Energy	-2044.66911080	Eh
Nuclear Repulsion	2715.65473913	Eh
Electronic Energy	-4760.32384992	Eh
One Electron Energy	-8201.36992707	Eh
Two Electron Energy	3441.04607715	Eh
Potential Energy	-4083.38604749	Eh
Kinetic Energy	2038.71693669	Eh
Virial Ratio	2.00291957
Dispersion correction	-0.025047711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.87719	-32.38347	-0.50628
y	6.41898	-5.09244	1.32654
z	1.53849	-2.05045	-0.51196
μ [Debye]			3.83645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6691108	Eh
Final Single Point Energy	-2044.69415851
Nuclear Repulsion	2715.65473913	Eh
Dispersion correction	-0.025047711	Eh

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