difenoconazole_RR_CONF82_gas

Title:	difenoconazole_RR_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210208
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_CONF82_gas
Cl	0.152137	0.992889	1.770432
Cl	-7.165997	-2.449891	1.170581
O	2.817657	0.068220	0.961325
O	3.456914	0.147009	-1.186138
O	-2.716804	-0.530932	-2.113356
N	4.045313	2.508019	0.289522
N	5.064925	2.752142	-0.538804
N	5.763096	2.779879	1.592990
C	2.533483	0.657191	-0.276460
C	3.795988	-0.950224	0.800490
C	2.737586	2.175820	-0.198993
C	3.848648	-1.119488	-0.712706
C	1.104679	0.340771	-0.708304
C	3.395916	-2.195478	1.557033
C	-0.000188	0.450446	0.132861
C	0.857577	-0.050241	-2.021679
C	-1.285548	0.159161	-0.298724
C	-0.411051	-0.357355	-2.475380
C	-1.487380	-0.257880	-1.606676
C	4.481787	2.519988	1.558630
C	6.070701	2.912864	0.284253
C	-3.719249	-0.975064	-1.299126
C	-4.952729	-0.350429	-1.393436
C	-3.544590	-2.057476	-0.446381
C	-6.019669	-0.808921	-0.637468
C	-4.607545	-2.508133	0.317730
C	-5.841356	-1.882520	0.219692
H	4.757985	-0.578156	1.174216
H	1.987125	2.616557	0.456709
H	2.620747	2.615376	-1.188384
H	4.845732	-1.341871	-1.091431
H	3.159603	-1.906301	-1.049897
H	3.308254	-1.996801	2.624259
H	4.149092	-2.974027	1.427653
H	2.439716	-2.581009	1.201447
H	1.688525	-0.126606	-2.709001
H	-2.114873	0.268227	0.386838
H	-0.571186	-0.668460	-3.498737
H	3.836130	2.343416	2.404544
H	7.063671	3.141171	-0.069973
H	-5.079570	0.488815	-2.064319
H	-2.585591	-2.554700	-0.376989
H	-6.983951	-0.325737	-0.712152
H	-4.476370	-3.350589	0.982531

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	1.731787
Cl2	C27	1.726492
O3	C10	1.421347
O3	C9	1.399912
O4	C12	1.407696
O4	C9	1.393027
O5	C22	1.365694
O5	C19	1.357485
N6	C11	1.434975
N6	C20	1.342121
N6	N7	1.336162
N7	C21	1.309519
N8	C21	1.350962
N8	C20	1.307852
C9	C11	1.534240
C9	C13	1.525809
C10	C12	1.523544
C10	C14	1.510984
C10	H28	1.097062
C11	H29	1.089672
C11	H30	1.088924
C12	H32	1.098888
C12	H31	1.089524
C13	C15	1.392953
C13	C16	1.392445
C14	H34	1.090941
C14	H35	1.090593
C14	H33	1.089095
C15	C17	1.386818
C16	C18	1.381876
C16	H36	1.081072
C17	C19	1.387587
C17	H37	1.081513
C18	C19	1.386732
C18	H38	1.081522
C20	H39	1.078713
C21	H40	1.078698
C22	C24	1.388991
C22	C23	1.385834
C23	C25	1.385664
C23	H41	1.081898
C24	C26	1.384497
C24	H42	1.082463
C25	C27	1.385328
C25	H43	1.081150
C26	C27	1.386828
C26	H44	1.081156

Total SCF energy

	Value	Units
Total Energy	-2044.66954436	Eh
Nuclear Repulsion	2712.88137885	Eh
Electronic Energy	-4757.55092321	Eh
One Electron Energy	-8195.75995556	Eh
Two Electron Energy	3438.20903235	Eh
Potential Energy	-4083.38420784	Eh
Kinetic Energy	2038.71466348	Eh
Virial Ratio	2.00292090
Dispersion correction	-0.024360034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.53607	-27.28459	-0.74852
y	-4.41891	3.30979	-1.10912
z	-5.84978	5.30609	-0.54369
μ [Debye]			3.67115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66954436	Eh
Final Single Point Energy	-2044.6939044
Nuclear Repulsion	2712.88137885	Eh
Dispersion correction	-0.024360034	Eh

Report data

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