difenoconazole_RR_CONF41_gas

Title:	difenoconazole_RR_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466232
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_CONF41_gas
Cl	1.725337	0.285810	3.048080
Cl	-7.329679	-0.991462	-2.286065
O	2.611117	0.536423	-1.369907
O	3.171222	1.288219	0.646103
O	-2.988416	-0.022356	1.518571
N	4.564457	-0.986646	-0.002300
N	5.037097	-0.921841	-1.251719
N	6.735355	-0.731637	0.093833
C	2.463636	0.283216	0.005643
C	2.872562	1.941072	-1.548336
C	3.145932	-1.054899	0.304385
C	2.915234	2.458035	-0.106756
C	1.002868	0.209115	0.409330
C	1.838622	2.607320	-2.424264
C	0.586934	0.211845	1.744248
C	0.011578	0.098015	-0.559445
C	-0.746445	0.133287	2.089030
C	-1.332492	0.018777	-0.242518
C	-1.716402	0.039996	1.093551
C	5.618598	-0.858667	0.790338
C	6.353452	-0.766227	-1.165248
C	-3.994772	-0.253614	0.606787
C	-4.798089	0.800820	0.210942
C	-4.214054	-1.535485	0.129042
C	-5.836445	0.571925	-0.678649
C	-5.246312	-1.763114	-0.765452
C	-6.050421	-0.707157	-1.169663
H	3.859619	2.029114	-2.016073
H	2.690159	-1.857889	-0.275426
H	3.061721	-1.310786	1.358690
H	3.714842	3.173808	0.076195
H	1.962177	2.912660	0.185745
H	0.845375	2.569101	-1.977571
H	1.793394	2.148473	-3.411152
H	2.101079	3.656280	-2.566914
H	0.290684	0.075229	-1.603287
H	-1.046222	0.143209	3.128183
H	-2.063808	-0.056593	-1.034922
H	5.537058	-0.868476	1.866325
H	6.994379	-0.688540	-2.030099
H	-4.625433	1.793920	0.604240
H	-3.592846	-2.357546	0.460433
H	-6.475541	1.387042	-0.987806
H	-5.429592	-2.760192	-1.140449
H	4.402827	-0.882491	-2.040988

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	1.732458
Cl2	C27	1.721535
O3	C9	1.406415
O3	C10	1.439871
O4	C9	1.385965
O4	C12	1.414495
O5	C19	1.342591
O5	C22	1.377528
N6	C11	1.452903
N6	C20	1.325091
N6	N7	1.337399
N7	C21	1.328339
N7	H45	1.013308
N8	C20	1.322272
N8	C21	1.316181
C9	C11	1.531446
C9	C13	1.517332
C10	H28	1.095815
C10	C14	1.510023
C10	C12	1.532065
C11	H30	1.088177
C11	H29	1.090276
C12	H32	1.095700
C12	H31	1.088657
C13	C15	1.398218
C13	C16	1.390512
C14	H35	1.090665
C14	H34	1.089281
C14	H33	1.089741
C15	C17	1.379473
C16	H36	1.080752
C16	C18	1.383201
C17	H37	1.081575
C17	C19	1.393018
C18	C19	1.390294
C18	H38	1.080929
C20	H39	1.079117
C21	H40	1.079254
C22	C24	1.385467
C22	C23	1.383417
C23	C25	1.386343
C23	H41	1.082008
C24	H42	1.082360
C24	C26	1.384735
C25	H43	1.080943
C25	C27	1.386698
C26	H44	1.080916
C26	C27	1.387452

Total SCF energy

	Value	Units
Total Energy	-2045.04081147	Eh
Nuclear Repulsion	2731.58664852	Eh
Electronic Energy	-4776.62745998	Eh
One Electron Energy	-8209.61606116	Eh
Two Electron Energy	3432.98860118	Eh
Potential Energy	-4084.12339450	Eh
Kinetic Energy	2039.08258303	Eh
Virial Ratio	2.00292201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.68815	-14.67199	6.01616
y	9.31858	-9.75095	-0.43237
z	-11.59974	9.93092	-1.66882
μ [Debye]			15.90728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04081147	Eh
Dispersion correction	-0.02518652	Eh
Final Single Point Energy	-2045.06599799	Eh
Nuclear Repulsion	2731.58664852	Eh

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