difenoconazole_RR_CONF16_gas

Title:	difenoconazole_RR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465306
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_CONF16_gas
Cl	-1.608870	0.933275	-2.816512
Cl	7.421481	-0.843241	2.463158
O	-3.114664	-0.779951	-0.950237
O	-2.669033	-0.757175	1.216259
O	3.035052	0.759610	-1.064449
N	-4.605197	1.122596	0.339752
N	-5.197140	1.200162	1.538989
N	-6.627948	0.610700	0.007455
C	-2.468161	-0.041712	0.042810
C	-2.991216	-2.165212	-0.616529
C	-3.172547	1.311638	0.187803
C	-2.574781	-2.126490	0.866742
C	-0.995995	0.189253	-0.254770
C	-2.005009	-2.882405	-1.510921
C	-0.525543	0.603644	-1.502729
C	-0.049040	0.012699	0.748675
C	0.820182	0.781273	-1.750762
C	1.306435	0.186573	0.530003
C	1.746806	0.561090	-0.734396
C	-5.450705	0.757292	-0.595833
C	-6.432633	0.891421	1.326978
C	4.033478	0.368984	-0.201392
C	4.338901	-0.974644	-0.051715
C	4.759445	1.340789	0.463874
C	5.383241	-1.349690	0.776664
C	5.809434	0.966160	1.287653
C	6.114808	-0.377009	1.442882
H	-3.984024	-2.608357	-0.734977
H	-2.993375	1.938224	-0.683899
H	-2.818304	1.832103	1.074399
H	-3.237147	-2.694504	1.519228
H	-1.553783	-2.498451	1.002091
H	-2.299778	-2.817446	-2.557098
H	-1.964920	-3.939471	-1.244236
H	-0.999911	-2.472307	-1.411671
H	-0.375670	-0.273863	1.739370
H	1.162676	1.091260	-2.728673
H	2.003253	0.033274	1.342346
H	-5.233462	0.615934	-1.641480
H	-7.205156	0.859208	2.077140
H	3.777572	-1.727711	-0.589613
H	4.519396	2.386859	0.328173
H	5.635109	-2.394252	0.894309
H	6.388716	1.718358	1.804221
H	-7.495867	0.349396	-0.438583

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	1.734439
Cl2	C27	1.722129
O3	C10	1.430227
O3	C9	1.396104
O4	C9	1.388963
O4	C12	1.416358
O5	C22	1.376340
O5	C19	1.344590
N6	N7	1.339620
N6	C11	1.453035
N6	C20	1.312879
N7	C21	1.291012
N8	C20	1.330919
N8	C21	1.363119
N8	H45	1.010204
C9	C11	1.532560
C9	C13	1.519596
C10	C12	1.541107
C10	H28	1.093652
C10	C14	1.512252
C11	H29	1.088383
C11	H30	1.087393
C12	H32	1.095039
C12	H31	1.089544
C13	C15	1.396584
C13	C16	1.390970
C14	H33	1.088850
C14	H34	1.090925
C14	H35	1.090070
C15	C17	1.379873
C16	C18	1.383966
C16	H36	1.081796
C17	H37	1.081529
C17	C19	1.392879
C18	H38	1.081183
C18	C19	1.390286
C20	H39	1.077290
C21	H40	1.077299
C22	C24	1.383478
C22	C23	1.386010
C23	C25	1.384744
C23	H41	1.082374
C24	C26	1.386159
C24	H42	1.081804
C25	H43	1.080920
C25	C27	1.387496
C26	H44	1.080839
C26	C27	1.386165

Total SCF energy

	Value	Units
Total Energy	-2045.05156594	Eh
Nuclear Repulsion	2736.46635226	Eh
Electronic Energy	-4781.51791819	Eh
One Electron Energy	-8220.76008533	Eh
Two Electron Energy	3439.24216714	Eh
Potential Energy	-4084.14194935	Eh
Kinetic Energy	2039.09038341	Eh
Virial Ratio	2.00292345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.82184	15.37144	-8.45040
y	-9.98466	10.11403	0.12938
z	0.01750	-0.15675	-0.13925
μ [Debye]			21.48463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05156594	Eh
Dispersion correction	-0.02530649	Eh
Final Single Point Energy	-2045.07687243	Eh
Nuclear Repulsion	2736.46635226	Eh

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