difenoconazole_RS_CONF161_gas

Title:	difenoconazole_RS_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210004
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_CONF161_gas
Cl	1.762273	-0.596374	-2.734541
Cl	-7.712079	1.137046	1.370787
O	3.434667	0.012646	-0.357106
O	2.547139	-0.140795	1.691237
O	-2.638259	1.399257	-1.537580
N	3.703474	-2.550233	0.756534
N	4.692918	-2.846446	-0.090898
N	5.385789	-3.073278	2.029973
C	2.372974	-0.527736	0.348773
C	3.798600	1.216163	0.289632
C	2.439923	-2.058098	0.284880
C	3.532210	0.872826	1.753167
C	1.025517	-0.024081	-0.163485
C	5.231616	1.559310	-0.035094
C	0.682399	-0.015558	-1.515870
C	0.067758	0.444372	0.730605
C	-0.549846	0.443170	-1.951307
C	-1.168189	0.914360	0.321168
C	-1.474546	0.913874	-1.032095
C	4.137364	-2.684534	2.019785
C	5.678016	-3.156607	0.713535
C	-3.792275	1.311870	-0.813598
C	-4.193166	0.128549	-0.206616
C	-4.599846	2.436660	-0.752821
C	-5.400503	0.077794	0.469313
C	-5.813126	2.382416	-0.085825
C	-6.206097	1.204692	0.528393
H	3.134662	2.030838	-0.033181
H	2.304906	-2.409728	-0.735250
H	1.634584	-2.469896	0.894849
H	4.430784	0.486976	2.246830
H	3.159531	1.725642	2.324803
H	5.532483	2.463722	0.494422
H	5.900683	0.749399	0.256066
H	5.357309	1.741393	-1.101368
H	0.299948	0.453475	1.785855
H	-0.792092	0.442275	-3.005211
H	-1.872911	1.284336	1.053751
H	3.515142	-2.499183	2.880998
H	6.642642	-3.461665	0.339273
H	-3.572869	-0.756727	-0.261815
H	-4.282087	3.351686	-1.234604
H	-5.716753	-0.841875	0.941426
H	-6.445722	3.257857	-0.040391

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	1.728767
Cl2	C27	1.726901
O3	C10	1.413920
O3	C9	1.384727
O4	C12	1.414789
O4	C9	1.407930
O5	C22	1.365115
O5	C19	1.358433
N6	C11	1.435693
N6	C20	1.342423
N6	N7	1.335995
N7	C21	1.309095
N8	C21	1.351055
N8	C20	1.307590
C9	C11	1.533158
C9	C13	1.526996
C10	C12	1.526689
C10	C14	1.508884
C10	H28	1.099417
C11	H30	1.090968
C11	H29	1.087446
C12	H31	1.095454
C12	H32	1.092224
C13	C15	1.395259
C13	C16	1.391455
C14	H33	1.090353
C14	H34	1.090129
C14	H35	1.088987
C15	C17	1.385086
C16	C18	1.384230
C16	H36	1.080531
C17	C19	1.386212
C17	H37	1.081387
C18	C19	1.387507
C18	H38	1.081755
C20	H39	1.078519
C21	H40	1.078719
C22	C23	1.389025
C22	C24	1.386008
C23	C25	1.384601
C23	H41	1.082372
C24	C26	1.385595
C24	H42	1.081831
C25	C27	1.386496
C25	H43	1.081062
C26	C27	1.385180
C26	H44	1.081036

Total SCF energy

	Value	Units
Total Energy	-2044.66983940	Eh
Nuclear Repulsion	2693.18952762	Eh
Electronic Energy	-4737.85936702	Eh
One Electron Energy	-8156.45638081	Eh
Two Electron Energy	3418.59701379	Eh
Potential Energy	-4083.38513322	Eh
Kinetic Energy	2038.71529382	Eh
Virial Ratio	2.00292073
Dispersion correction	-0.024143309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.01597	-26.84813	-0.83216
y	4.72117	-3.46698	1.25419
z	8.10150	-7.79900	0.30250
μ [Debye]			3.90230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6698394	Eh
Final Single Point Energy	-2044.69398271
Nuclear Repulsion	2693.18952762	Eh
Dispersion correction	-0.024143309	Eh

Report data

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