difenoconazole_RR_CONF81_gas

Title:	difenoconazole_RR_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210209
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF81_gas
Cl	0.227550	0.775717	1.885308
Cl	-7.138811	-2.549136	1.054536
O	2.839923	-0.091235	0.870112
O	3.416670	0.261231	-1.267412
O	-2.798794	-0.160411	-2.063295
N	4.111028	2.386805	0.492850
N	5.112009	2.722200	-0.326273
N	5.872830	2.435023	1.764517
C	2.534617	0.664873	-0.267732
C	3.780886	-1.104269	0.541173
C	2.781622	2.154268	0.005464
C	3.787174	-1.066527	-0.982009
C	1.085500	0.440889	-0.689666
C	3.363838	-2.430410	1.133457
C	0.010620	0.459230	0.196486
C	0.787955	0.236096	-2.034204
C	-1.294051	0.253121	-0.225710
C	-0.501494	0.017207	-2.480959
C	-1.546657	0.018741	-1.569874
C	4.584531	2.211357	1.736374
C	6.145406	2.743155	0.477702
C	-3.773648	-0.721354	-1.288824
C	-3.571754	-1.913696	-0.605444
C	-5.009289	-0.094868	-1.252721
C	-4.609579	-2.473406	0.120135
C	-6.051168	-0.661131	-0.535889
C	-5.845640	-1.845623	0.152444
H	4.763750	-0.813409	0.932088
H	2.061886	2.519761	0.737370
H	2.648943	2.725210	-0.912150
H	4.767276	-1.258103	-1.417641
H	3.068671	-1.784434	-1.401414
H	4.087262	-3.204165	0.872596
H	2.385222	-2.736510	0.762155
H	3.315452	-2.378401	2.220233
H	1.594645	0.237305	-2.753862
H	-2.099010	0.285181	0.496025
H	-0.701420	-0.149962	-3.530626
H	3.959567	1.932187	2.570097
H	7.133237	2.996903	0.126412
H	-2.611545	-2.412277	-0.638936
H	-5.157431	0.830968	-1.792419
H	-4.457367	-3.401622	0.653092
H	-7.017064	-0.176235	-0.509473

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731861
Cl2	C27	1.726555
O3	C10	1.421214
O3	C9	1.399857
O4	C12	1.407718
O4	C9	1.392948
O5	C22	1.365578
O5	C19	1.357721
N6	C11	1.434900
N6	C20	1.342140
N6	N7	1.336194
N7	C21	1.309475
N8	C21	1.350976
N8	C20	1.307873
C9	C11	1.534257
C9	C13	1.525823
C10	C12	1.523662
C10	C14	1.511085
C10	H28	1.097012
C11	H29	1.089629
C11	H30	1.088850
C12	H32	1.098880
C12	H31	1.089530
C13	C15	1.393187
C13	C16	1.392212
C14	H33	1.090911
C14	H34	1.090528
C14	H35	1.089095
C15	C17	1.386686
C16	C18	1.382093
C16	H36	1.081045
C17	C19	1.387631
C17	H37	1.081614
C18	C19	1.386522
C18	H38	1.081534
C20	H39	1.078708
C21	H40	1.078704
C22	C23	1.389046
C22	C24	1.385856
C23	C25	1.384493
C23	H41	1.082454
C24	C26	1.385646
C24	H42	1.081847
C25	C27	1.386724
C25	H43	1.081109
C26	C27	1.385303
C26	H44	1.081100

Total SCF energy

	Value	Units
Total Energy	-2044.66950577	Eh
Nuclear Repulsion	2713.56813745	Eh
Electronic Energy	-4758.23764322	Eh
One Electron Energy	-8197.12261094	Eh
Two Electron Energy	3438.88496772	Eh
Potential Energy	-4083.38528676	Eh
Kinetic Energy	2038.71578099	Eh
Virial Ratio	2.00292033
Dispersion correction	-0.024377153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.07228	-26.85927	-0.78699
y	-3.90418	2.90053	-1.00364
z	-7.25016	6.58543	-0.66473
μ [Debye]			3.65571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66950577	Eh
Final Single Point Energy	-2044.69388292
Nuclear Repulsion	2713.56813745	Eh
Dispersion correction	-0.024377153	Eh

Report data

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