difenoconazole_RR_CONF17_gas

Title:	difenoconazole_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465307
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_CONF17_gas
Cl	-0.566167	1.432654	1.268962
Cl	7.258098	2.045259	1.228063
O	-3.249887	-1.559154	-0.767084
O	-2.971549	-0.283142	1.032082
O	3.041820	-1.515847	-0.720346
N	-4.265592	1.094480	-0.948087
N	-5.179325	0.745770	-1.863118
N	-6.127816	1.689138	-0.145101
C	-2.515732	-0.484627	-0.271833
C	-3.727729	-2.348265	0.325817
C	-2.861881	0.753775	-1.108434
C	-3.211765	-1.580593	1.545947
C	-1.018056	-0.729392	-0.346365
C	-3.252286	-3.780271	0.247333
C	-0.082575	0.073050	0.303262
C	-0.520534	-1.770481	-1.129769
C	1.280574	-0.153597	0.205487
C	0.830348	-2.018626	-1.246648
C	1.741104	-1.209465	-0.573298
C	-4.820183	1.654719	0.101584
C	-6.312996	1.116421	-1.368266
C	4.006131	-0.655781	-0.245985
C	4.337063	0.476358	-0.972906
C	4.666288	-0.962889	0.930905
C	5.341320	1.312944	-0.515513
C	5.674431	-0.127971	1.387157
C	6.005361	1.007494	0.663664
H	-4.822417	-2.325087	0.288350
H	-2.694977	0.554263	-2.164237
H	-2.261203	1.611425	-0.811564
H	-3.935834	-1.509786	2.356499
H	-2.288602	-2.019395	1.940372
H	-3.669478	-4.355239	1.075009
H	-2.165803	-3.847761	0.306272
H	-3.579653	-4.255383	-0.676279
H	-1.211942	-2.402934	-1.668541
H	1.967384	0.490674	0.736990
H	1.189459	-2.834520	-1.858869
H	-4.314640	2.021160	0.979711
H	-7.271084	0.998579	-1.846749
H	3.827058	0.698926	-1.901188
H	4.407373	-1.856547	1.483099
H	5.613341	2.194120	-1.079402
H	6.201200	-0.362914	2.301315
H	-6.835917	2.074680	0.463617

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	1.736364
Cl2	C27	1.721875
O3	C10	1.430196
O3	C9	1.392431
O4	C12	1.416030
O4	C9	1.395908
O5	C19	1.344379
O5	C22	1.376455
N6	N7	1.339324
N6	C11	1.453339
N6	C20	1.312725
N7	C21	1.291306
N8	C20	1.331143
N8	H45	1.010241
N8	C21	1.363242
C9	C11	1.534066
C9	C13	1.519374
C10	C12	1.531096
C10	C14	1.510909
C10	H28	1.095574
C11	H29	1.087374
C11	H30	1.088352
C12	H32	1.095604
C12	H31	1.089167
C13	C16	1.394674
C13	C15	1.393217
C14	H34	1.090172
C14	H35	1.089018
C14	H33	1.090727
C15	C17	1.385317
C16	C18	1.378448
C16	H36	1.080887
C17	H37	1.081336
C17	C19	1.390486
C18	C19	1.391984
C18	H38	1.081415
C20	H39	1.077478
C21	H40	1.077388
C22	C24	1.383905
C22	C23	1.385521
C23	C25	1.384780
C23	H41	1.082289
C24	H42	1.081933
C24	C26	1.386220
C25	C27	1.387339
C25	H43	1.080943
C26	C27	1.386448
C26	H44	1.080911

Total SCF energy

	Value	Units
Total Energy	-2045.05176470	Eh
Nuclear Repulsion	2739.67299948	Eh
Electronic Energy	-4784.72476418	Eh
One Electron Energy	-8227.21249140	Eh
Two Electron Energy	3442.48772722	Eh
Potential Energy	-4084.14153180	Eh
Kinetic Energy	2039.08976711	Eh
Virial Ratio	2.00292385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.06512	21.87977	-8.18534
y	-18.55743	19.69942	1.14198
z	-3.96798	3.93059	-0.03739
μ [Debye]			21.00721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.0517647	Eh
Dispersion correction	-0.02500945	Eh
Final Single Point Energy	-2045.07677414	Eh
Nuclear Repulsion	2739.67299948	Eh

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