difenoconazole_RR_CONF19_gas

Title:	difenoconazole_RR_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466338
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_CONF19_gas
Cl	-1.926874	1.776515	2.226008
Cl	7.641777	-0.666120	-1.515011
O	-2.580595	-1.280773	-1.013323
O	-3.356969	-0.406013	0.875604
O	2.862559	0.621129	1.606549
N	-4.318650	0.977204	-1.279045
N	-4.727118	0.593560	-2.495495
N	-6.425715	0.867481	-1.160866
C	-2.460909	-0.180021	-0.169572
C	-3.077020	-2.394357	-0.264110
C	-2.908391	1.067845	-0.942472
C	-3.280952	-1.796828	1.131019
C	-1.035637	0.027694	0.313109
C	-2.134161	-3.573741	-0.299933
C	-0.712242	0.872026	1.378041
C	0.021172	-0.596534	-0.341000
C	0.591924	1.056905	1.789171
C	1.338962	-0.423463	0.044555
C	1.626011	0.402839	1.125134
C	-5.329154	1.136463	-0.455996
C	-6.014711	0.533330	-2.417069
C	3.959108	0.296657	0.841051
C	4.754732	-0.767900	1.225681
C	4.284788	1.065838	-0.265112
C	5.896317	-1.066039	0.497518
C	5.421549	0.764873	-0.995797
C	6.222918	-0.300402	-0.611137
H	-4.037170	-2.681128	-0.706700
H	-2.355052	1.151980	-1.874700
H	-2.750406	1.971433	-0.356404
H	-4.202489	-2.117167	1.615202
H	-2.439807	-2.024194	1.795643
H	-1.171530	-3.332043	0.150912
H	-1.964053	-3.913256	-1.320587
H	-2.564202	-4.409212	0.254044
H	-0.188370	-1.243486	-1.181573
H	0.819669	1.709725	2.620754
H	2.125746	-0.935428	-0.492126
H	-5.277383	1.434416	0.578368
H	-6.676818	0.263071	-3.222902
H	4.495607	-1.353242	2.097976
H	3.666521	1.907865	-0.548679
H	6.529466	-1.890381	0.794367
H	5.689893	1.364071	-1.854611
H	-7.375862	0.913305	-0.820290

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	1.735650
Cl2	C27	1.721598
O3	C9	1.392083
O3	C10	1.431023
O4	C9	1.395130
O4	C12	1.416115
O5	C19	1.344791
O5	C22	1.376114
N6	C11	1.452697
N6	N7	1.339321
N6	C20	1.312970
N7	C21	1.291385
N8	C21	1.363315
N8	C20	1.331029
N8	H45	1.010382
C9	C11	1.534531
C9	C13	1.519055
C10	H28	1.095450
C10	C14	1.510368
C10	C12	1.531344
C11	H30	1.088534
C11	H29	1.087342
C12	H32	1.095876
C12	H31	1.089165
C13	C15	1.396983
C13	C16	1.390814
C14	H34	1.089010
C14	H35	1.090797
C14	H33	1.090109
C15	C17	1.379876
C16	C18	1.383899
C16	H36	1.081211
C17	C19	1.392151
C17	H37	1.081468
C18	H38	1.081279
C18	C19	1.390260
C20	H39	1.077667
C21	H40	1.077401
C22	C24	1.386111
C22	C23	1.383560
C23	C25	1.386479
C23	H41	1.081975
C24	C26	1.384452
C24	H42	1.082439
C25	H43	1.080989
C25	C27	1.386356
C26	H44	1.081022
C26	C27	1.387432

Total SCF energy

	Value	Units
Total Energy	-2045.05151961	Eh
Nuclear Repulsion	2726.70714068	Eh
Electronic Energy	-4771.75866029	Eh
One Electron Energy	-8201.29424356	Eh
Two Electron Energy	3429.53558326	Eh
Potential Energy	-4084.14276320	Eh
Kinetic Energy	2039.09124359	Eh
Virial Ratio	2.00292301

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.55760	16.15465	-8.40295
y	-13.74366	14.09033	0.34667
z	-3.14169	2.02715	-1.11454
μ [Debye]			21.56366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05151961	Eh
Dispersion correction	-0.02490206	Eh
Final Single Point Energy	-2045.07642168	Eh
Nuclear Repulsion	2726.70714068	Eh

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