difenoconazole_RR_CONF88_gas

Title:	difenoconazole_RR_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465220
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_CONF88_gas
Cl	2.562643	-2.282703	-1.891139
Cl	-6.648649	1.029241	2.103836
O	3.729669	0.480285	-2.018569
O	3.069754	1.982300	-0.521633
O	-2.206373	-1.509241	-0.736817
N	3.262651	-0.009022	1.538904
N	3.026707	1.151045	2.161742
N	2.117965	-0.423785	3.357116
C	3.059910	0.611213	-0.823594
C	3.465743	1.640663	-2.808489
C	3.917906	-0.086861	0.244939
C	3.010961	2.680395	-1.763950
C	1.639931	0.059396	-0.830292
C	2.441687	1.375439	-3.891201
C	1.334340	-1.228349	-1.280772
C	0.582529	0.814790	-0.332531
C	0.048227	-1.728807	-1.240156
C	-0.716424	0.339204	-0.279482
C	-0.987494	-0.945971	-0.735750
C	2.692549	-0.943727	2.286098
C	2.327777	0.872047	3.255690
C	-3.235886	-0.889533	-0.062318
C	-4.188641	-0.188111	-0.779267
C	-3.325398	-1.011176	1.314934
C	-5.248635	0.402907	-0.109104
C	-4.381727	-0.417284	1.985146
C	-5.336917	0.291027	1.270068
H	4.417153	1.927191	-3.260524
H	4.904840	0.373626	0.310129
H	4.042229	-1.142806	0.014952
H	3.671802	3.544306	-1.702082
H	1.993158	3.030198	-1.959390
H	2.774634	0.579328	-4.554968
H	2.301286	2.271525	-4.496997
H	1.473552	1.094060	-3.476425
H	0.764531	1.822736	0.014984
H	-0.163279	-2.727232	-1.598977
H	-1.503214	0.972662	0.105852
H	2.719099	-1.990092	2.022608
H	1.997870	1.628467	3.950929
H	-4.115800	-0.114717	-1.856299
H	-2.586353	-1.581146	1.863240
H	-6.004035	0.945867	-0.659540
H	-4.468187	-0.513546	3.058410
H	3.266516	2.031012	1.715903

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	1.730011
Cl2	C27	1.720689
O3	C9	1.376112
O3	C10	1.428323
O4	C12	1.426234
O4	C9	1.403979
O5	C19	1.342736
O5	C22	1.378000
N6	C11	1.452502
N6	C20	1.325514
N6	N7	1.337667
N7	C21	1.327805
N7	H45	1.015196
N8	C21	1.316620
N8	C20	1.321955
C9	C11	1.537930
C9	C13	1.523446
C10	C12	1.542378
C10	H28	1.091611
C10	C14	1.513704
C11	H29	1.091026
C11	H30	1.087828
C12	H32	1.093838
C12	H31	1.089441
C13	C16	1.391576
C13	C15	1.398072
C14	H34	1.090721
C14	H33	1.088684
C14	H35	1.090183
C15	C17	1.380650
C16	C18	1.384296
C16	H36	1.081594
C17	C19	1.392830
C17	H37	1.081822
C18	H38	1.081106
C18	C19	1.390444
C20	H39	1.079357
C21	H40	1.079058
C22	C24	1.385508
C22	C23	1.383384
C23	H41	1.081984
C23	C25	1.386365
C24	H42	1.082448
C24	C26	1.384819
C25	C27	1.386516
C25	H43	1.080932
C26	H44	1.081035
C26	C27	1.387598

Total SCF energy

	Value	Units
Total Energy	-2045.03835907	Eh
Nuclear Repulsion	2810.29201697	Eh
Electronic Energy	-4855.33037603	Eh
One Electron Energy	-8366.23602931	Eh
Two Electron Energy	3510.90565328	Eh
Potential Energy	-4084.11464389	Eh
Kinetic Energy	2039.07628482	Eh
Virial Ratio	2.00292391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.17545	-14.88542	4.29002
y	12.64859	-10.84352	1.80507
z	-9.74621	11.08342	1.33721
μ [Debye]			12.30890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03835907	Eh
Dispersion correction	-0.02679358	Eh
Final Single Point Energy	-2045.06515264	Eh
Nuclear Repulsion	2810.29201697	Eh

Report data

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