difenoconazole_RR_CONF14_gas

Title:	difenoconazole_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465188
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_CONF14_gas
Cl	0.727810	-1.825645	-0.149336
Cl	-7.266501	-2.223400	-0.798288
O	2.901599	-0.027164	-1.016311
O	3.196387	1.931918	-0.022713
O	-3.012879	1.450493	0.832410
N	4.603772	-0.156366	1.182876
N	5.130491	-1.009070	0.297542
N	6.783243	0.014700	1.274714
C	2.558361	0.707604	0.124511
C	3.048055	0.891558	-2.107229
C	3.170009	0.020755	1.348973
C	3.116311	2.258480	-1.401023
C	1.058726	0.847374	0.311650
C	1.918080	0.771761	-3.103896
C	0.169766	-0.218549	0.188220
C	0.516976	2.087930	0.648455
C	-1.196604	-0.061508	0.350712
C	-0.838874	2.274363	0.809566
C	-1.707364	1.197457	0.650088
C	5.632407	0.451395	1.756495
C	6.450011	-0.881882	0.369113
C	-3.970118	0.544873	0.434618
C	-4.790026	-0.012578	1.399638
C	-4.154060	0.255414	-0.908717
C	-5.811017	-0.868721	1.018060
C	-5.168017	-0.607543	-1.288577
C	-5.994755	-1.164686	-0.323450
H	3.998268	0.655029	-2.594318
H	2.711165	-0.950495	1.533312
H	3.024937	0.637306	2.234385
H	3.997310	2.840867	-1.667606
H	2.225624	2.859261	-1.611092
H	2.077760	1.466777	-3.929236
H	0.956180	1.005619	-2.647490
H	1.864671	-0.231188	-3.524201
H	1.173692	2.937293	0.779273
H	-1.848083	-0.918662	0.248522
H	-1.236107	3.248967	1.058128
H	5.509398	1.198880	2.524864
H	7.130335	-1.452115	-0.244639
H	-4.645197	0.232363	2.443279
H	-3.523050	0.709917	-1.661743
H	-6.462796	-1.300998	1.764068
H	-5.324203	-0.834373	-2.333762
H	4.532620	-1.496737	-0.361130

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	1.734392
Cl2	C27	1.721535
O3	C9	1.399704
O3	C10	1.433737
O4	C12	1.418729
O4	C9	1.388415
O5	C19	1.342251
O5	C22	1.376478
N6	C20	1.325331
N6	C11	1.454179
N6	N7	1.337293
N7	C21	1.327566
N7	H45	1.014454
N8	C21	1.317200
N8	C20	1.321832
C9	C11	1.531399
C9	C13	1.517716
C10	H28	1.093666
C10	C14	1.511469
C10	C12	1.540085
C11	H30	1.088639
C11	H29	1.089883
C12	H32	1.094710
C12	H31	1.089220
C13	C16	1.394959
C13	C15	1.393441
C14	H33	1.090748
C14	H35	1.088768
C14	H34	1.090068
C15	C17	1.384931
C16	H36	1.081576
C16	C18	1.378058
C17	H37	1.081472
C17	C19	1.391221
C18	H38	1.081402
C18	C19	1.392636
C20	H39	1.079007
C21	H40	1.079212
C22	C24	1.386423
C22	C23	1.383569
C23	H41	1.081738
C23	C25	1.386003
C24	H42	1.082495
C24	C26	1.384593
C25	H43	1.080836
C25	C27	1.386003
C26	H44	1.080860
C26	C27	1.387579

Total SCF energy

	Value	Units
Total Energy	-2045.04142181	Eh
Nuclear Repulsion	2750.49259391	Eh
Electronic Energy	-4795.53401572	Eh
One Electron Energy	-8247.39157386	Eh
Two Electron Energy	3451.85755814	Eh
Potential Energy	-4084.11547226	Eh
Kinetic Energy	2039.07405045	Eh
Virial Ratio	2.00292651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.31349	-17.95336	6.36013
y	15.19452	-15.02239	0.17213
z	-6.10516	6.37504	0.26988
μ [Debye]			16.18663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04142181	Eh
Dispersion correction	-0.02549146	Eh
Final Single Point Energy	-2045.06691327	Eh
Nuclear Repulsion	2750.49259391	Eh

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