difenoconazole_RS_CONF6_gas

Title:	difenoconazole_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438378
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF6_gas
Cl	2.491827	0.237279	-2.726074
Cl	-6.920531	-0.799542	0.735512
O	4.205692	0.424080	-0.321591
O	3.353755	0.074576	1.695662
O	-2.008192	1.758768	-1.166637
N	2.058071	-2.334280	0.701025
N	0.966291	-2.650837	-0.002290
N	0.681740	-3.170387	2.160291
C	3.128296	-0.157036	0.330994
C	4.502966	1.621663	0.372651
C	3.172720	-1.667505	0.084649
C	4.035755	1.307776	1.807712
C	1.783940	0.426528	-0.092889
C	5.974643	1.935343	0.243446
C	1.414367	0.602975	-1.423704
C	0.826960	0.715061	0.876269
C	0.146739	1.040812	-1.774297
C	-0.440660	1.159653	0.552693
C	-0.779047	1.313821	-0.783192
C	1.867463	-2.644809	1.992340
C	0.171284	-3.150566	0.911043
C	-3.117696	1.122664	-0.691894
C	-4.272442	1.881509	-0.564553
C	-3.134218	-0.232442	-0.385184
C	-5.446108	1.288737	-0.131484
C	-4.308258	-0.820858	0.056386
C	-5.459357	-0.060830	0.183033
H	3.910032	2.446231	-0.043006
H	4.107537	-2.064851	0.482911
H	3.135816	-1.877535	-0.981965
H	4.871560	1.181574	2.500642
H	3.380038	2.091510	2.198825
H	6.256379	2.075015	-0.799402
H	6.212202	2.856351	0.776603
H	6.583915	1.133172	0.661122
H	1.076336	0.573487	1.918285
H	-0.125237	1.157519	-2.814322
H	-1.159830	1.370231	1.333205
H	2.609300	-2.473625	2.756273
H	-0.810566	-3.525036	0.666813
H	-4.250890	2.935253	-0.808648
H	-2.241596	-0.836637	-0.487317
H	-6.345942	1.879609	-0.032097
H	-4.323654	-1.874798	0.296635

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	1.729399
Cl2	C27	1.727992
O3	C9	1.387208
O3	C10	1.415821
O4	C9	1.402425
O4	C12	1.413669
O5	C19	1.362279
O5	C22	1.364188
N6	C20	1.341735
N6	C11	1.437689
N6	N7	1.336729
N7	C21	1.309940
N8	C21	1.349659
N8	C20	1.307815
C9	C13	1.525620
C9	C11	1.531070
C10	C14	1.510272
C10	H28	1.097385
C10	C12	1.541496
C11	H29	1.091045
C11	H30	1.087722
C12	H31	1.093000
C12	H32	1.094154
C13	C15	1.392403
C13	C16	1.392239
C14	H35	1.090479
C14	H33	1.089227
C14	H34	1.090388
C15	C17	1.386181
C16	H36	1.080754
C16	C18	1.381747
C17	C19	1.383439
C17	H37	1.081316
C18	H38	1.082011
C18	C19	1.386673
C20	H39	1.078527
C21	H40	1.078845
C22	C23	1.387624
C22	C24	1.389481
C23	C25	1.384348
C23	H41	1.081861
C24	H42	1.082708
C24	C26	1.385492
C25	H43	1.081068
C25	C27	1.385795
C26	H44	1.081086
C26	C27	1.385175

Total SCF energy

	Value	Units
Total Energy	-2044.66901339	Eh
Nuclear Repulsion	2785.75912409	Eh
Electronic Energy	-4830.42813748	Eh
One Electron Energy	-8341.86389227	Eh
Two Electron Energy	3511.43575479	Eh
Potential Energy	-4083.39030547	Eh
Kinetic Energy	2038.72129208	Eh
Virial Ratio	2.00291738
Dispersion correction	-0.025849487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.26826	-25.73894	1.52932
y	8.09932	-6.78106	1.31826
z	9.86785	-9.54716	0.32070
μ [Debye]			5.19638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66901339	Eh
Final Single Point Energy	-2044.69486288
Nuclear Repulsion	2785.75912409	Eh
Dispersion correction	-0.025849487	Eh

Report data

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