difenoconazole_RR_CONF9_gas

Title:	difenoconazole_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210202
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_CONF9_gas
Cl	2.286667	-1.648734	2.478541
Cl	-6.582785	1.731517	-1.196679
O	4.243965	-0.752475	0.468431
O	3.610389	0.444727	-1.286180
O	-2.116236	-1.816003	0.132381
N	1.972630	2.063867	0.788652
N	1.709698	2.832195	-0.272320
N	-0.127768	2.587901	0.991141
C	3.230744	0.083251	0.005267
C	4.773456	-1.464262	-0.639466
C	3.205863	1.334747	0.903210
C	4.201440	-0.703808	-1.851056
C	1.852304	-0.575582	-0.000019
C	4.390725	-2.929723	-0.608570
C	1.338494	-1.302773	1.069795
C	0.982302	-0.299384	-1.053000
C	0.015983	-1.717704	1.103072
C	-0.337221	-0.705582	-1.046661
C	-0.825040	-1.402434	0.049681
C	0.860910	1.917693	1.524849
C	0.444753	3.128733	-0.107420
C	-3.115941	-0.940508	-0.190374
C	-4.250599	-1.473834	-0.782979
C	-3.044515	0.417085	0.098488
C	-5.323227	-0.652535	-1.087488
C	-4.116368	1.236800	-0.216011
C	-5.249987	0.702222	-0.806875
H	5.862190	-1.367595	-0.593565
H	4.038169	1.987139	0.642646
H	3.320866	1.023837	1.940732
H	4.964386	-0.386818	-2.562186
H	3.462172	-1.312695	-2.387052
H	4.822159	-3.449529	-1.465827
H	3.308399	-3.059249	-0.645908
H	4.760751	-3.413562	0.294345
H	1.344000	0.281667	-1.889416
H	-0.367617	-2.262432	1.954872
H	-0.984712	-0.457144	-1.876929
H	0.824566	1.327157	2.427902
H	-0.085100	3.765546	-0.798187
H	-4.294829	-2.532709	-1.000577
H	-2.169583	0.857112	0.562762
H	-6.208844	-1.066882	-1.548609
H	-4.063196	2.292810	0.009161

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	1.732999
Cl2	C27	1.728510
O3	C10	1.419309
O3	C9	1.392686
O4	C12	1.409808
O4	C9	1.393783
O5	C22	1.367506
O5	C19	1.358332
N6	C11	1.437221
N6	C20	1.341370
N6	N7	1.336085
N7	C21	1.309661
N8	C21	1.351708
N8	C20	1.308246
C9	C11	1.540507
C9	C13	1.527804
C10	C12	1.540598
C10	C14	1.514930
C10	H28	1.093980
C11	H30	1.089194
C11	H29	1.089147
C12	H32	1.097521
C12	H31	1.090080
C13	C16	1.393541
C13	C15	1.391873
C14	H33	1.091432
C14	H34	1.090688
C14	H35	1.089162
C15	C17	1.386474
C16	C18	1.380644
C16	H36	1.080758
C17	C19	1.384322
C17	H37	1.081407
C18	C19	1.387637
C18	H38	1.081809
C20	H39	1.079610
C21	H40	1.078626
C22	C24	1.389821
C22	C23	1.386747
C23	C25	1.384842
C23	H41	1.081906
C24	C26	1.385536
C24	H42	1.083827
C25	C27	1.385451
C25	H43	1.081034
C26	C27	1.385636
C26	H44	1.081058

Total SCF energy

	Value	Units
Total Energy	-2044.66642683	Eh
Nuclear Repulsion	2838.58935305	Eh
Electronic Energy	-4883.25577987	Eh
One Electron Energy	-8447.55434079	Eh
Two Electron Energy	3564.29856092	Eh
Potential Energy	-4083.39138168	Eh
Kinetic Energy	2038.72495486	Eh
Virial Ratio	2.00291431
Dispersion correction	-0.028240895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.37797	-22.09780	1.28017
y	-7.45047	6.36280	-1.08767
z	-8.39135	7.99968	-0.39167
μ [Debye]			4.38434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66642683	Eh
Final Single Point Energy	-2044.69466772
Nuclear Repulsion	2838.58935305	Eh
Dispersion correction	-0.028240895	Eh

Report data

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