difenoconazole_RR_CONF5_gas

Title:	difenoconazole_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466234
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_CONF5_gas
Cl	1.764198	-0.846229	2.799738
Cl	-7.492715	-0.191993	-2.326743
O	2.564164	1.027964	-1.217815
O	3.133101	1.011840	0.934436
O	-2.987498	-0.571001	1.389906
N	4.544572	-0.862005	-0.459411
N	5.390293	-0.591697	0.540498
N	6.525533	-0.491628	-1.312062
C	2.426529	0.301403	-0.037382
C	2.894693	2.388307	-0.904014
C	3.120146	-1.051341	-0.250346
C	2.924829	2.379577	0.625452
C	0.975426	0.071139	0.339828
C	1.908194	3.362614	-1.501897
C	0.591924	-0.427854	1.587925
C	-0.040463	0.326457	-0.574680
C	-0.731368	-0.635974	1.914446
C	-1.376908	0.126045	-0.275887
C	-1.727122	-0.352752	0.981647
C	5.262344	-0.783754	-1.570848
C	6.581003	-0.369493	-0.001648
C	-4.023412	-0.470994	0.487169
C	-4.812478	0.665730	0.489142
C	-4.291640	-1.524017	-0.372021
C	-5.888783	0.751115	-0.380125
C	-5.364189	-1.437166	-1.243876
C	-6.157289	-0.298480	-1.245295
H	3.893471	2.582575	-1.309350
H	2.720538	-1.534272	-1.140190
H	2.976316	-1.727283	0.591505
H	3.739792	2.964213	1.049189
H	1.980016	2.733378	1.052015
H	2.206180	4.384078	-1.262666
H	0.902090	3.206375	-1.112400
H	1.877496	3.280326	-2.587318
H	0.214990	0.697091	-1.557614
H	-1.004721	-1.017095	2.889009
H	-2.128918	0.347420	-1.020364
H	4.836921	-0.956568	-2.547096
H	7.456681	-0.128219	0.580959
H	-4.601435	1.474232	1.176501
H	-3.678804	-2.415956	-0.352427
H	-6.517566	1.630299	-0.380306
H	-5.587890	-2.255798	-1.913361
H	5.054481	-0.477263	1.489573

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	1.737169
Cl2	C27	1.721694
O3	C9	1.392931
O3	C10	1.434661
O4	C9	1.395849
O4	C12	1.417587
O5	C22	1.377699
O5	C19	1.342705
N6	C11	1.452083
N6	C20	1.325372
N6	N7	1.337209
N7	C21	1.327060
N7	H45	1.013217
N8	C20	1.322102
N8	C21	1.317262
C9	C11	1.535049
C9	C13	1.516908
C10	C12	1.529788
C10	H28	1.095260
C10	C14	1.509940
C11	H30	1.089173
C11	H29	1.088454
C12	H32	1.095355
C12	H31	1.088814
C13	C16	1.390519
C13	C15	1.397789
C14	H33	1.090603
C14	H35	1.088969
C14	H34	1.090121
C15	C17	1.378779
C16	H36	1.081104
C16	C18	1.384026
C17	H37	1.081549
C17	C19	1.393504
C18	H38	1.081098
C18	C19	1.390427
C20	H39	1.078846
C21	H40	1.079100
C22	C24	1.385284
C22	C23	1.383752
C23	C25	1.386127
C23	H41	1.081978
C24	C26	1.384932
C24	H42	1.082362
C25	H43	1.080894
C25	C27	1.386457
C26	C27	1.387665
C26	H44	1.080930

Total SCF energy

	Value	Units
Total Energy	-2045.04154567	Eh
Nuclear Repulsion	2728.94680018	Eh
Electronic Energy	-4773.98834585	Eh
One Electron Energy	-8204.37547854	Eh
Two Electron Energy	3430.38713269	Eh
Potential Energy	-4084.12057581	Eh
Kinetic Energy	2039.07903015	Eh
Virial Ratio	2.00292412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.53718	-15.16649	6.37069
y	13.09984	-13.03026	0.06959
z	-6.15301	6.13737	-0.01563
μ [Debye]			16.19401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04154567	Eh
Dispersion correction	-0.02516013	Eh
Final Single Point Energy	-2045.06670579	Eh
Nuclear Repulsion	2728.94680018	Eh

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