difenoconazole_RS_CONF149_gas

Title:	difenoconazole_RS_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210012
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_CONF149_gas
Cl	1.434648	0.610678	3.034286
Cl	-6.994861	1.959637	-3.082734
O	2.589643	-0.865082	-1.073196
O	3.188395	0.407689	0.652281
O	-3.153508	0.569031	1.109167
N	4.095758	-2.264097	0.889465
N	5.034028	-1.879035	1.759153
N	5.962769	-2.988302	0.044901
C	2.348578	-0.634053	0.288393
C	3.173285	0.300660	-1.649540
C	2.719157	-1.900347	1.065829
C	3.239340	1.266768	-0.460023
C	0.876240	-0.290872	0.513441
C	4.524074	-0.032095	-2.246668
C	0.393000	0.263858	1.699297
C	-0.058925	-0.558917	-0.481228
C	-0.948470	0.563242	1.868481
C	-1.406808	-0.280252	-0.333809
C	-1.849646	0.291975	0.850188
C	4.669049	-2.919259	-0.131803
C	6.134195	-2.335278	1.215537
C	-4.005962	0.885775	0.090867
C	-3.694614	1.857830	-0.850961
C	-5.236527	0.249272	0.058330
C	-4.616114	2.184894	-1.831166
C	-6.163058	0.584772	-0.915764
C	-5.846839	1.546939	-1.860892
H	2.504526	0.684007	-2.427350
H	2.080307	-2.716099	0.724510
H	2.543559	-1.759339	2.129984
H	4.167181	1.837311	-0.416661
H	2.397137	1.969612	-0.461751
H	5.234713	-0.341116	-1.479395
H	4.444829	-0.835488	-2.978871
H	4.933053	0.840325	-2.758522
H	0.278123	-1.006995	-1.405360
H	-1.298177	1.001998	2.792930
H	-2.096145	-0.515370	-1.133494
H	4.111239	-3.322602	-0.962072
H	7.097097	-2.199662	1.682423
H	-2.739904	2.366833	-0.821146
H	-5.472046	-0.501924	0.800345
H	-4.379049	2.942507	-2.565039
H	-7.125176	0.092615	-0.940627

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	1.728442
Cl2	C27	1.726607
O3	C10	1.425400
O3	C9	1.401931
O4	C12	1.406354
O4	C9	1.386699
O5	C22	1.365262
O5	C19	1.357898
N6	C11	1.434729
N6	C20	1.341972
N6	N7	1.336032
N7	C21	1.309215
N8	C21	1.351376
N8	C20	1.307556
C9	C11	1.531416
C9	C13	1.528463
C10	C12	1.533844
C10	C14	1.513908
C10	H28	1.095072
C11	H29	1.090908
C11	H30	1.087724
C12	H32	1.096950
C12	H31	1.090086
C13	C15	1.395529
C13	C16	1.391312
C14	H35	1.091043
C14	H33	1.090509
C14	H34	1.089881
C15	C17	1.384845
C16	C18	1.384260
C16	H36	1.080923
C17	C19	1.386587
C17	H37	1.081392
C18	C19	1.387587
C18	H38	1.081648
C20	H39	1.078510
C21	H40	1.078682
C22	C23	1.388837
C22	C24	1.385816
C23	C25	1.384534
C23	H41	1.082333
C24	C26	1.385597
C24	H42	1.081828
C25	C27	1.386562
C25	H43	1.081086
C26	C27	1.385289
C26	H44	1.080975

Total SCF energy

	Value	Units
Total Energy	-2044.66855931	Eh
Nuclear Repulsion	2698.27193946	Eh
Electronic Energy	-4742.94049877	Eh
One Electron Energy	-8166.57654201	Eh
Two Electron Energy	3423.63604324	Eh
Potential Energy	-4083.38510022	Eh
Kinetic Energy	2038.71654091	Eh
Virial Ratio	2.00291949
Dispersion correction	-0.024646156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.10313	-24.28720	-1.18406
y	-4.99481	5.53087	0.53607
z	-9.47682	8.59521	-0.88161
μ [Debye]			3.99201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66855931	Eh
Final Single Point Energy	-2044.69320547
Nuclear Repulsion	2698.27193946	Eh
Dispersion correction	-0.024646156	Eh

Report data

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