difenoconazole_RR_CONF5_gas

Title:	difenoconazole_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466349
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	-2.378567	0.382783	-2.204387
Cl	7.448427	-0.122809	1.735238
O	-3.487330	-1.446706	-0.230594
O	-2.495458	-1.899306	1.703729
O	2.409957	0.889370	-1.065000
N	-3.888868	1.229778	0.538157
N	-3.233935	2.393893	0.429957
N	-4.857688	2.283193	-1.015454
C	-2.668934	-0.902352	0.754430
C	-3.260916	-2.862130	-0.272306
C	-3.454348	0.206343	1.473048
C	-2.397177	-3.109993	0.975841
C	-1.327882	-0.408037	0.219221
C	-2.605086	-3.294947	-1.563526
C	-1.107480	0.156428	-1.037552
C	-0.218140	-0.498502	1.057731
C	0.145357	0.573463	-1.444814
C	1.045909	-0.084952	0.682369
C	1.233055	0.450471	-0.587156
C	-4.862352	1.139697	-0.338571
C	-3.828788	3.027875	-0.525007
C	3.571490	0.629000	-0.372836
C	4.106025	-0.649498	-0.361605
C	4.217481	1.675349	0.260706
C	5.301876	-0.883530	0.296233
C	5.419083	1.443228	0.911262
C	5.954732	0.164867	0.928937
H	-4.238360	-3.341914	-0.172450
H	-2.843627	0.700578	2.224862
H	-4.334324	-0.221728	1.953510
H	-2.765190	-3.919823	1.603808
H	-1.356798	-3.321069	0.705348
H	-3.218939	-3.042908	-2.426677
H	-2.469798	-4.377307	-1.562797
H	-1.625171	-2.834607	-1.692197
H	-0.341011	-0.921446	2.045842
H	0.290790	0.992380	-2.431146
H	1.869025	-0.185018	1.376027
H	-5.526726	0.303770	-0.478309
H	-3.563779	4.009888	-0.879115
H	3.602478	-1.459510	-0.873360
H	3.794863	2.670856	0.234339
H	5.730420	-1.875813	0.307008
H	5.936996	2.255783	1.400866
H	-5.481513	2.527507	-1.771251

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	1.740231
Cl2	C27	1.721628
O3	C10	1.434025
O3	C9	1.391534
O4	C9	1.387508
O4	C12	1.416066
O5	C19	1.343899
O5	C22	1.376969
N6	C11	1.452669
N6	N7	1.340078
N6	C20	1.313178
N7	C21	1.291410
N8	C21	1.361516
N8	H45	1.009988
N8	C20	1.328825
C9	C11	1.537040
C9	C13	1.526177
C10	H28	1.093417
C10	C14	1.511520
C10	C12	1.537970
C11	H29	1.087416
C11	H30	1.090159
C12	H31	1.088853
C12	H32	1.095494
C13	C15	1.395233
C13	C16	1.393847
C14	H35	1.090276
C14	H33	1.088746
C14	H34	1.090783
C15	C17	1.381804
C16	C18	1.381933
C16	H36	1.081824
C17	C19	1.390608
C17	H37	1.081431
C18	H38	1.081062
C18	C19	1.390466
C20	H39	1.076891
C21	H40	1.077020
C22	C24	1.383303
C22	C23	1.385789
C23	C25	1.384768
C23	H41	1.082392
C24	H42	1.081820
C24	C26	1.385984
C25	H43	1.080922
C25	C27	1.387686
C26	H44	1.080829
C26	C27	1.386160

Total SCF energy

	Value	Units
Total Energy	-2045.04932438	Eh
Nuclear Repulsion	2798.99258325	Eh
Electronic Energy	-4844.04190763	Eh
One Electron Energy	-8345.37971885	Eh
Two Electron Energy	3501.33781121	Eh
Potential Energy	-4084.14888024	Eh
Kinetic Energy	2039.09955586	Eh
Virial Ratio	2.00291784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48794	15.75931	-6.72863
y	-11.71009	13.06916	1.35907
z	0.17477	-0.83574	-0.66097
μ [Debye]			17.52891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04932438	Eh
Dispersion correction	-0.02655657	Eh
Final Single Point Energy	-2045.07588095	Eh
Nuclear Repulsion	2798.99258325	Eh

Report data

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