difenoconazole_RR_CONF73_gas

Title:	difenoconazole_RR_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210215
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_CONF73_gas
Cl	2.637309	0.025891	-2.853894
Cl	-6.935053	-1.569215	1.274076
O	3.165224	-0.602278	1.585300
O	3.955010	-1.071543	-0.445951
O	-2.185797	0.198144	-1.655028
N	2.986636	2.278219	0.587668
N	2.740405	2.510168	1.879409
N	1.507274	3.870567	0.589202
C	3.161371	-0.165833	0.256119
C	3.506337	-1.982432	1.623199
C	3.841187	1.208422	0.157906
C	3.715338	-2.324492	0.145239
C	1.729617	-0.111600	-0.274554
C	2.437237	-2.811616	2.301018
C	1.412488	-0.026692	-1.628981
C	0.666433	-0.060407	0.621576
C	0.102462	0.049611	-2.070156
C	-0.651296	0.032206	0.210112
C	-0.932671	0.076535	-1.147741
C	2.233614	3.091799	-0.168574
C	1.852898	3.473518	1.832353
C	-3.260876	-0.227905	-0.927757
C	-3.358185	-1.539300	-0.481528
C	-4.290810	0.669067	-0.696121
C	-4.490107	-1.950895	0.200839
C	-5.428901	0.254970	-0.021980
C	-5.521589	-1.051894	0.427608
H	4.447211	-2.078547	2.176457
H	4.117126	1.394392	-0.879379
H	4.748993	1.206721	0.760433
H	4.574712	-2.969694	-0.035384
H	2.824001	-2.803565	-0.281732
H	2.278659	-2.487956	3.329014
H	2.738080	-3.860351	2.328928
H	1.487205	-2.747071	1.769180
H	0.878805	-0.074754	1.680806
H	-0.118047	0.101234	-3.127493
H	-1.440679	0.085739	0.947342
H	2.254259	3.077239	-1.247977
H	1.443519	3.912733	2.728621
H	-2.557393	-2.242725	-0.670300
H	-4.205070	1.687961	-1.049470
H	-4.572639	-2.971494	0.547674
H	-6.236472	0.950972	0.157109

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	1.733021
Cl2	C27	1.726850
O3	C10	1.422188
O3	C9	1.399007
O4	C12	1.405998
O4	C9	1.393943
O5	C22	1.366102
O5	C19	1.357370
N6	C11	1.435067
N6	C20	1.341960
N6	N7	1.335300
N7	C21	1.310697
N8	C21	1.350010
N8	C20	1.307010
C9	C11	1.536350
C9	C13	1.527899
C10	C12	1.531356
C10	C14	1.513261
C10	H28	1.095708
C11	H30	1.089566
C11	H29	1.089352
C12	H32	1.098315
C12	H31	1.089694
C13	C15	1.393647
C13	C16	1.391413
C14	H34	1.091389
C14	H35	1.090678
C14	H33	1.089348
C15	C17	1.384422
C16	C18	1.383579
C16	H36	1.080405
C17	C19	1.386750
C17	H37	1.081319
C18	C19	1.387408
C18	H38	1.081434
C20	H39	1.079699
C21	H40	1.078794
C22	C23	1.388649
C22	C24	1.385272
C23	C25	1.384299
C23	H41	1.082455
C24	C26	1.386071
C24	H42	1.081828
C25	C27	1.386933
C25	H43	1.081077
C26	C27	1.385140
C26	H44	1.081047

Total SCF energy

	Value	Units
Total Energy	-2044.66662665	Eh
Nuclear Repulsion	2774.74106542	Eh
Electronic Energy	-4819.40769206	Eh
One Electron Energy	-8319.76227843	Eh
Two Electron Energy	3500.35458637	Eh
Potential Energy	-4083.38570002	Eh
Kinetic Energy	2038.71907337	Eh
Virial Ratio	2.00291730
Dispersion correction	-0.025872026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.71706	-17.35874	0.35832
y	-6.86101	5.44674	-1.41427
z	10.95911	-11.05265	-0.09354
μ [Debye]			3.71598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66662665	Eh
Final Single Point Energy	-2044.69249867
Nuclear Repulsion	2774.74106542	Eh
Dispersion correction	-0.025872026	Eh

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