difenoconazole_RS_CONF11_gas

Title:	difenoconazole_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210040
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_CONF11_gas
Cl	1.109555	1.702650	2.192316
Cl	-6.664386	-1.077125	0.693199
O	4.089321	-0.198863	-0.608617
O	3.829555	1.170665	1.118240
O	-1.916270	1.264914	-1.813015
N	1.952455	-1.920651	0.900396
N	2.141056	-2.743162	-0.135468
N	-0.020752	-2.719927	0.461438
C	3.195240	0.160363	0.400877
C	4.903343	0.925462	-0.918714
C	2.987899	-1.034341	1.354130
C	4.506720	1.948619	0.159429
C	1.861248	0.602500	-0.198434
C	6.360606	0.517825	-0.880404
C	0.863429	1.237455	0.539965
C	1.546908	0.234856	-1.502439
C	-0.394429	1.473901	0.014789
C	0.295856	0.459783	-2.050430
C	-0.679367	1.065586	-1.280057
C	0.653965	-1.908936	1.235026
C	0.936260	-3.204084	-0.360987
C	-2.988023	0.690649	-1.187656
C	-2.900381	-0.519141	-0.509446
C	-4.203765	1.350843	-1.291182
C	-4.037331	-1.059267	0.070330
C	-5.338572	0.803467	-0.717480
C	-5.250042	-0.398351	-0.033096
H	4.647293	1.298691	-1.916493
H	2.705333	-0.660632	2.337006
H	3.921876	-1.586593	1.448764
H	5.363465	2.423584	0.638718
H	3.856905	2.731791	-0.246854
H	6.996714	1.351941	-1.178714
H	6.654342	0.207456	0.122945
H	6.554445	-0.308398	-1.563335
H	2.290109	-0.284350	-2.089960
H	-1.153584	1.955073	0.616895
H	0.069006	0.141579	-3.058956
H	0.257413	-1.308355	2.039419
H	0.738172	-3.922377	-1.140853
H	-1.965910	-1.061808	-0.427797
H	-4.260580	2.290783	-1.823960
H	-3.969891	-2.001716	0.595615
H	-6.286486	1.316927	-0.796964

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	1.734142
Cl2	C27	1.728759
O3	C10	1.422286
O3	C9	1.395529
O4	C12	1.408220
O4	C9	1.392004
O5	C22	1.367300
O5	C19	1.361508
N6	C11	1.436511
N6	C20	1.340966
N6	N7	1.336080
N7	C21	1.309519
N8	C21	1.351541
N8	C20	1.308200
C9	C11	1.542400
C9	C13	1.527807
C10	C12	1.538360
C10	C14	1.513688
C10	H28	1.095639
C11	H30	1.089151
C11	H29	1.088828
C12	H32	1.095757
C12	H31	1.090560
C13	C15	1.394290
C13	C16	1.390827
C14	H33	1.090583
C14	H34	1.090559
C14	H35	1.089318
C15	C17	1.383446
C16	C18	1.384203
C16	H36	1.080326
C17	C19	1.387277
C17	H37	1.081838
C18	C19	1.382582
C18	H38	1.081591
C20	H39	1.079351
C21	H40	1.078598
C22	C23	1.389691
C22	C24	1.387300
C23	C25	1.385832
C23	H41	1.083693
C24	C26	1.384392
C24	H42	1.081928
C25	C27	1.384982
C25	H43	1.081056
C26	C27	1.385852
C26	H44	1.080972

Total SCF energy

	Value	Units
Total Energy	-2044.66658941	Eh
Nuclear Repulsion	2831.79296758	Eh
Electronic Energy	-4876.45955699	Eh
One Electron Energy	-8434.02095136	Eh
Two Electron Energy	3557.56139438	Eh
Potential Energy	-4083.39148365	Eh
Kinetic Energy	2038.72489424	Eh
Virial Ratio	2.00291442
Dispersion correction	-0.027570177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.00335	-30.48679	1.51657
y	1.66378	-0.61207	1.05171
z	-10.13431	9.84501	-0.28929
μ [Debye]			4.74831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66658941	Eh
Final Single Point Energy	-2044.69415958
Nuclear Repulsion	2831.79296758	Eh
Dispersion correction	-0.027570177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License