difenoconazole_RR_CONF102_gas

Title:	difenoconazole_RR_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466321
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_CONF102_gas
Cl	-0.433562	-1.263298	-2.070117
Cl	7.163451	0.188013	-0.877319
O	-2.886667	-2.229641	-0.709756
O	-3.893485	-0.902309	0.794444
O	1.982820	1.143140	1.675532
N	-3.623804	1.339362	-0.892497
N	-4.801533	1.804545	-0.452466
N	-3.229498	3.280507	-0.152132
C	-2.951853	-0.931821	-0.227790
C	-3.662331	-3.093024	0.127723
C	-3.489030	-0.030512	-1.362906
C	-3.938493	-2.211307	1.338960
C	-1.593697	-0.433759	0.256162
C	-2.902421	-4.360790	0.431750
C	-0.430217	-0.527652	-0.506215
C	-1.487250	0.211972	1.489360
C	0.782076	-0.013372	-0.068095
C	-0.292820	0.726467	1.952479
C	0.856220	0.610042	1.173328
C	-2.660434	2.214567	-0.709955
C	-4.553011	2.990391	-0.006806
C	3.189956	0.897383	1.056609
C	3.815387	1.931514	0.383953
C	3.779754	-0.353469	1.147866
C	5.048900	1.714407	-0.210119
C	5.007435	-0.573101	0.546347
C	5.636758	0.461407	-0.132130
H	-4.597571	-3.332594	-0.391107
H	-4.478331	-0.358213	-1.675413
H	-2.820910	-0.044372	-2.221778
H	-4.920898	-2.369827	1.780748
H	-3.175162	-2.343110	2.115661
H	-2.682935	-4.916287	-0.478289
H	-3.499279	-5.008180	1.074742
H	-1.961966	-4.146799	0.939286
H	-2.366895	0.303838	2.112390
H	1.657377	-0.116361	-0.695118
H	-0.235942	1.203655	2.921732
H	-1.620131	2.097482	-0.968795
H	-5.281074	3.662091	0.416663
H	3.353111	2.908501	0.336254
H	3.292209	-1.152831	1.691012
H	5.549838	2.518058	-0.731109
H	5.477506	-1.544161	0.612313
H	-2.758390	4.134729	0.109843

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	1.728287
Cl2	C27	1.720710
O3	C9	1.385957
O3	C10	1.431243
O4	C12	1.418450
O4	C9	1.390145
O5	C22	1.378637
O5	C19	1.343737
N6	C11	1.454649
N6	N7	1.340548
N6	C20	1.314301
N7	C21	1.290971
N8	H45	1.010084
N8	C21	1.362708
N8	C20	1.330875
C9	C11	1.545770
C9	C13	1.525406
C10	C14	1.509015
C10	H28	1.096017
C10	C12	1.523412
C11	H29	1.088010
C11	H30	1.088227
C12	H31	1.088772
C12	H32	1.096955
C13	C16	1.396093
C13	C15	1.394174
C14	H35	1.089881
C14	H34	1.090317
C14	H33	1.088541
C15	C17	1.387835
C16	C18	1.380524
C16	H36	1.081842
C17	H37	1.081627
C17	C19	1.391141
C18	C19	1.393170
C18	H38	1.081848
C20	H39	1.078396
C21	H40	1.077303
C22	C23	1.383133
C22	C24	1.385937
C23	C25	1.386222
C23	H41	1.081886
C24	C26	1.384653
C24	H42	1.082445
C25	C27	1.386243
C25	H43	1.080844
C26	C27	1.388015
C26	H44	1.080868

Total SCF energy

	Value	Units
Total Energy	-2045.04803595	Eh
Nuclear Repulsion	2786.53937110	Eh
Electronic Energy	-4831.58740705	Eh
One Electron Energy	-8319.79276029	Eh
Two Electron Energy	3488.20535324	Eh
Potential Energy	-4084.13240888	Eh
Kinetic Energy	2039.08437293	Eh
Virial Ratio	2.00292468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.20699	23.54595	-4.66104
y	-6.60703	9.60527	2.99824
z	10.84557	-10.59298	0.25259
μ [Debye]			14.10149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04803595	Eh
Dispersion correction	-0.02569077	Eh
Final Single Point Energy	-2045.07372672	Eh
Nuclear Repulsion	2786.5393711	Eh

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