difenoconazole_RR_CONF74_gas

Title:	difenoconazole_RR_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210214
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_RR_CONF74_gas
Cl	1.892554	-1.263576	2.477132
Cl	-7.654743	-0.020460	-1.669609
O	3.505816	-0.207430	0.267844
O	2.615635	1.100884	-1.295561
O	-2.576808	-2.038967	0.429374
N	3.708230	2.551400	0.872105
N	3.820859	3.660801	0.136207
N	5.801276	3.111207	1.034088
C	2.428215	0.636792	0.002365
C	3.992674	-0.740918	-0.954122
C	2.469741	1.832027	0.957901
C	3.223048	0.056528	-2.019192
C	1.090463	-0.089961	0.138136
C	3.770865	-2.236038	-1.041146
C	0.777769	-0.949433	1.190820
C	0.095340	0.128471	-0.809613
C	-0.454648	-1.574839	1.279814
C	-1.142117	-0.488257	-0.749438
C	-1.413551	-1.350671	0.303401
C	4.902163	2.233352	1.395886
C	5.088484	3.962508	0.265164
C	-3.733977	-1.522364	-0.081689
C	-4.504022	-2.335333	-0.897361
C	-4.168716	-0.245484	0.248255
C	-5.717952	-1.875881	-1.383274
C	-5.376507	0.217524	-0.245296
C	-6.146771	-0.599246	-1.059341
H	5.063581	-0.521599	-1.000297
H	2.318632	1.485721	1.980281
H	1.664228	2.522437	0.713831
H	3.869167	0.492660	-2.780828
H	2.474432	-0.572452	-2.518073
H	4.271999	-2.756959	-0.226526
H	4.172991	-2.622607	-1.979244
H	2.708935	-2.482460	-1.002144
H	0.297301	0.801555	-1.631667
H	-0.673286	-2.238302	2.105313
H	-1.875658	-0.297160	-1.521055
H	5.057987	1.371580	2.025278
H	5.516921	4.831644	-0.208855
H	-4.158015	-3.330135	-1.144289
H	-3.574224	0.388464	0.893416
H	-6.322964	-2.509577	-2.016413
H	-5.720913	1.209726	0.010868

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	1.730904
Cl2	C27	1.726673
O3	C10	1.419451
O3	C9	1.394422
O4	C12	1.408287
O4	C9	1.391086
O5	C22	1.366420
O5	C19	1.357493
N6	C11	1.434822
N6	C20	1.342005
N6	N7	1.336040
N7	C21	1.309401
N8	C21	1.350567
N8	C20	1.307643
C9	C11	1.530804
C9	C13	1.528458
C10	C12	1.537081
C10	C14	1.513987
C10	H28	1.094109
C11	H29	1.089965
C11	H30	1.088617
C12	H32	1.097690
C12	H31	1.089849
C13	C15	1.394494
C13	C16	1.391478
C14	H34	1.091407
C14	H35	1.090844
C14	H33	1.089082
C15	C17	1.384884
C16	C18	1.383934
C16	H36	1.081482
C17	C19	1.386769
C17	H37	1.081404
C18	C19	1.387770
C18	H38	1.081662
C20	H39	1.078456
C21	H40	1.078726
C22	C24	1.388627
C22	C23	1.385355
C23	C25	1.385941
C23	H41	1.081816
C24	C26	1.384459
C24	H42	1.082379
C25	C27	1.385141
C25	H43	1.080960
C26	C27	1.386755
C26	H44	1.081064

Total SCF energy

	Value	Units
Total Energy	-2044.66884867	Eh
Nuclear Repulsion	2702.07288432	Eh
Electronic Energy	-4746.74173299	Eh
One Electron Energy	-8174.07696850	Eh
Two Electron Energy	3427.33523551	Eh
Potential Energy	-4083.39249250	Eh
Kinetic Energy	2038.72364382	Eh
Virial Ratio	2.00291614
Dispersion correction	-0.024487857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.13388	-22.97924	-0.84536
y	-2.31101	0.98833	-1.32269
z	-8.79506	8.17940	-0.61566
μ [Debye]			4.28590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66884867	Eh
Final Single Point Energy	-2044.69333653
Nuclear Repulsion	2702.07288432	Eh
Dispersion correction	-0.024487857	Eh

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