difenoconazole_RR_CONF72_gas

Title:	difenoconazole_RR_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466241
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_CONF72_gas
Cl	2.401468	-2.322938	-1.879379
Cl	-6.928659	1.372470	1.390958
O	3.383687	0.533869	-2.169669
O	2.931619	1.942771	-0.494036
O	-2.188597	-1.733192	-0.072471
N	3.579642	-0.129779	1.387530
N	3.347920	0.989554	2.082347
N	2.893831	-0.691490	3.387948
C	2.931330	0.584131	-0.870460
C	2.996627	1.741064	-2.823418
C	3.995328	-0.118526	-0.004795
C	3.005934	2.751733	-1.669431
C	1.553212	-0.026866	-0.660047
C	1.667814	1.623192	-3.543256
C	1.238039	-1.324008	-1.074805
C	0.541850	0.692023	-0.030271
C	-0.013957	-1.869821	-0.873461
C	-0.723617	0.172412	0.179682
C	-1.005109	-1.122070	-0.242891
C	3.292235	-1.131448	2.206640
C	2.927709	0.620820	3.286943
C	-3.289282	-0.979749	0.274985
C	-3.779198	-1.056671	1.566630
C	-3.911941	-0.190820	-0.678802
C	-4.909420	-0.331442	1.912125
C	-5.037369	0.537460	-0.332667
C	-5.529650	0.466435	0.962876
H	3.784073	1.962610	-3.545322
H	4.956496	0.390838	-0.089442
H	4.125687	-1.156148	-0.302567
H	3.924695	3.340479	-1.638063
H	2.153491	3.432850	-1.701164
H	0.832375	1.461253	-2.862403
H	1.690447	0.800220	-4.256065
H	1.471879	2.538923	-4.102118
H	0.730939	1.706440	0.292229
H	-0.235872	-2.873089	-1.211585
H	-1.476872	0.777930	0.664390
H	3.385514	-2.165313	1.911001
H	2.660464	1.327628	4.057340
H	-3.294200	-1.691095	2.296800
H	-3.532969	-0.154184	-1.692107
H	-5.306349	-0.390055	2.916011
H	-5.536338	1.149983	-1.070559
H	3.388690	1.892124	1.616806

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	1.731695
Cl2	C27	1.720866
O3	C9	1.376625
O3	C10	1.426367
O4	C12	1.428809
O4	C9	1.409822
O5	C22	1.378372
O5	C19	1.342817
N6	C11	1.453097
N6	C20	1.325475
N6	N7	1.337674
N7	H45	1.016377
N7	C21	1.328004
N8	C20	1.322035
N8	C21	1.316627
C9	C13	1.522104
C9	C11	1.541167
C10	C12	1.534022
C10	H28	1.091008
C10	C14	1.515851
C11	H29	1.091082
C11	H30	1.087346
C12	H31	1.091663
C12	H32	1.091598
C13	C16	1.391500
C13	C15	1.397832
C14	H34	1.088987
C14	H35	1.090541
C14	H33	1.089836
C15	C17	1.380560
C16	C18	1.384010
C16	H36	1.081112
C17	H37	1.081721
C17	C19	1.392527
C18	H38	1.081197
C18	C19	1.390500
C20	H39	1.079342
C21	H40	1.079124
C22	C23	1.383576
C22	C24	1.385577
C23	H41	1.082065
C23	C25	1.386624
C24	H42	1.082474
C24	C26	1.384482
C25	H43	1.081099
C25	C27	1.386494
C26	H44	1.081036
C26	C27	1.387738

Total SCF energy

	Value	Units
Total Energy	-2045.03872315	Eh
Nuclear Repulsion	2799.66482167	Eh
Electronic Energy	-4844.70354482	Eh
One Electron Energy	-8345.11310081	Eh
Two Electron Energy	3500.40955599	Eh
Potential Energy	-4084.11083201	Eh
Kinetic Energy	2039.07210887	Eh
Virial Ratio	2.00292614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.77526	-14.06586	4.70940
y	12.68385	-10.97721	1.70664
z	-7.42627	8.66327	1.23700
μ [Debye]			13.11460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03872315	Eh
Dispersion correction	-0.02655669	Eh
Final Single Point Energy	-2045.06527983	Eh
Nuclear Repulsion	2799.66482167	Eh

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