difenoconazole_RS_CONF103_gas

Title:	difenoconazole_RS_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210045
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_RS_CONF103_gas
Cl	0.987329	0.361263	-2.250255
Cl	-6.813874	2.044563	-1.528492
O	3.448749	1.033460	-0.786566
O	3.862446	0.153943	1.215902
O	-2.388477	-0.359962	1.453482
N	3.079837	-2.504764	0.026880
N	3.648156	-2.971455	1.141769
N	1.823606	-4.172993	0.629529
C	3.115954	-0.031459	0.055182
C	3.948890	2.110416	-0.007537
C	3.566520	-1.327075	-0.633494
C	3.918771	1.547835	1.419769
C	1.622731	-0.068963	0.374602
C	5.334017	2.490126	-0.489089
C	0.621395	0.101820	-0.575871
C	1.210801	-0.368491	1.672078
C	-0.725668	0.024676	-0.251803
C	-0.121555	-0.446978	2.024695
C	-1.095825	-0.240023	1.058390
C	1.985753	-3.227749	-0.258251
C	2.865116	-3.971413	1.464615
C	-3.386213	0.219121	0.721160
C	-4.403452	-0.589646	0.241461
C	-3.419755	1.590848	0.508285
C	-5.466031	-0.026928	-0.448259
C	-4.475569	2.152486	-0.189006
C	-5.495152	1.341077	-0.664081
H	3.273089	2.966549	-0.103329
H	4.655313	-1.358790	-0.666282
H	3.191394	-1.329552	-1.656180
H	4.816214	1.777376	1.995297
H	3.045896	1.908231	1.976907
H	5.697865	3.366043	0.049688
H	6.041891	1.675298	-0.330125
H	5.325922	2.733495	-1.551186
H	1.961721	-0.550770	2.428339
H	-1.467684	0.158976	-1.026960
H	-0.410603	-0.679986	3.040481
H	1.354541	-3.027923	-1.111053
H	3.056858	-4.584373	2.331336
H	-4.368545	-1.656864	0.415460
H	-2.628548	2.223668	0.889265
H	-6.264416	-0.653839	-0.820029
H	-4.508323	3.220215	-0.355117

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	1.733430
Cl2	C27	1.726594
O3	C10	1.420162
O3	C9	1.397621
O4	C12	1.409847
O4	C9	1.392442
O5	C22	1.366422
O5	C19	1.356994
N6	C11	1.435237
N6	C20	1.342023
N6	N7	1.335576
N7	C21	1.310457
N8	C21	1.350091
N8	C20	1.306878
C9	C11	1.534896
C9	C13	1.527465
C10	C12	1.534473
C10	C14	1.514810
C10	H28	1.094919
C11	H29	1.089748
C11	H30	1.089317
C12	H32	1.096448
C12	H31	1.090562
C13	C16	1.393861
C13	C15	1.391129
C14	H34	1.091009
C14	H33	1.090824
C14	H35	1.089653
C15	C17	1.387642
C16	C18	1.380461
C16	H36	1.081220
C17	C19	1.386971
C17	H37	1.081431
C18	C19	1.387724
C18	H38	1.081509
C20	H39	1.079644
C21	H40	1.078745
C22	C24	1.388552
C22	C23	1.385276
C23	C25	1.386160
C23	H41	1.081873
C24	C26	1.384339
C24	H42	1.082412
C25	C27	1.385231
C25	H43	1.081041
C26	C27	1.386950
C26	H44	1.081069

Total SCF energy

	Value	Units
Total Energy	-2044.66670997	Eh
Nuclear Repulsion	2762.78098774	Eh
Electronic Energy	-4807.44769771	Eh
One Electron Energy	-8295.84279419	Eh
Two Electron Energy	3488.39509648	Eh
Potential Energy	-4083.38252575	Eh
Kinetic Energy	2038.71581578	Eh
Virial Ratio	2.00291894
Dispersion correction	-0.025323021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.97272	-28.64486	0.32786
y	3.02774	-1.63468	1.39307
z	10.30084	-10.20022	0.10062
μ [Debye]			3.64662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66670997	Eh
Final Single Point Energy	-2044.69203299
Nuclear Repulsion	2762.78098774	Eh
Dispersion correction	-0.025323021	Eh

Report data

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