difenoconazole_RS_CONF109_gas

Title:	difenoconazole_RS_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210041
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_CONF109_gas
Cl	0.671926	0.520698	2.382452
Cl	-7.014919	1.870551	0.690172
O	3.990394	0.199324	-0.662537
O	3.311589	1.232452	1.188864
O	-2.163809	-0.340254	-1.725783
N	2.995132	-2.353592	0.664927
N	3.628233	-2.909398	-0.371330
N	1.763094	-4.057964	0.116189
C	3.093398	0.101293	0.404721
C	4.363080	1.560101	-0.837239
C	3.445297	-1.126635	1.257211
C	3.592062	2.272305	0.281914
C	1.660434	0.027236	-0.119341
C	5.868599	1.692778	-0.729780
C	0.537073	0.205086	0.681972
C	1.431285	-0.296258	-1.455081
C	-0.753139	0.103726	0.182387
C	0.159173	-0.401286	-1.981392
C	-0.939524	-0.193283	-1.159829
C	1.877971	-3.045919	0.935313
C	2.857031	-3.927710	-0.664065
C	-3.267820	0.194020	-1.123150
C	-4.300004	-0.657774	-0.765418
C	-3.385227	1.563144	-0.923663
C	-5.460851	-0.141181	-0.211111
C	-4.539933	2.079095	-0.360886
C	-5.573504	1.224292	-0.006956
H	4.028382	1.904737	-1.821724
H	2.975178	-1.030950	2.234887
H	4.525129	-1.168807	1.396912
H	4.178363	3.035251	0.795059
H	2.669982	2.733027	-0.091708
H	6.178474	2.716246	-0.946130
H	6.215027	1.436992	0.272661
H	6.369637	1.035661	-1.440105
H	2.280205	-0.476395	-2.098682
H	-1.593439	0.244152	0.848282
H	0.012422	-0.653689	-3.022848
H	1.196579	-2.775843	1.728239
H	3.096227	-4.608043	-1.466378
H	-4.199188	-1.722658	-0.928157
H	-2.580984	2.228686	-1.210190
H	-6.270589	-0.802175	0.065087
H	-4.637691	3.144458	-0.205032

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	1.734770
Cl2	C27	1.726649
O3	C10	1.421664
O3	C9	1.397588
O4	C12	1.408019
O4	C9	1.393560
O5	C22	1.366549
O5	C19	1.356753
N6	C11	1.434877
N6	C20	1.341817
N6	N7	1.335502
N7	C21	1.310498
N8	C21	1.349985
N8	C20	1.307056
C9	C11	1.535702
C9	C13	1.527583
C10	C12	1.534342
C10	C14	1.515169
C10	H28	1.095449
C11	H30	1.089648
C11	H29	1.089044
C12	H32	1.096399
C12	H31	1.090483
C13	C16	1.393327
C13	C15	1.391285
C14	H34	1.091021
C14	H33	1.091016
C14	H35	1.089680
C15	C17	1.387266
C16	C18	1.380689
C16	H36	1.080434
C17	C19	1.387263
C17	H37	1.081314
C18	C19	1.387576
C18	H38	1.081607
C20	H39	1.079800
C21	H40	1.078784
C22	C24	1.388553
C22	C23	1.385254
C23	C25	1.386250
C23	H41	1.081955
C24	C26	1.384294
C24	H42	1.082521
C25	C27	1.385239
C25	H43	1.081145
C26	C27	1.387164
C26	H44	1.081132

Total SCF energy

	Value	Units
Total Energy	-2044.66702693	Eh
Nuclear Repulsion	2767.52626795	Eh
Electronic Energy	-4812.19329488	Eh
One Electron Energy	-8305.37991209	Eh
Two Electron Energy	3493.18661721	Eh
Potential Energy	-4083.38100015	Eh
Kinetic Energy	2038.71397322	Eh
Virial Ratio	2.00292000
Dispersion correction	-0.025481307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.32466	-30.94526	0.37940
y	1.94172	-0.54141	1.40032
z	-10.00447	9.79057	-0.21390
μ [Debye]			3.72751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66702693	Eh
Final Single Point Energy	-2044.69250823
Nuclear Repulsion	2767.52626795	Eh
Dispersion correction	-0.025481307	Eh

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