difenoconazole_RR_CONF7_gas

Title:	difenoconazole_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210218
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_CONF7_gas
Cl	2.500456	0.149089	-2.945615
Cl	-6.872699	0.529404	1.237217
O	3.412290	-0.499301	1.424840
O	4.220296	-0.583633	-0.651174
O	-2.076502	-1.294069	-1.583372
N	2.298331	2.138612	0.819759
N	1.244643	2.645756	0.173174
N	0.963148	2.827328	2.389781
C	3.199337	-0.034112	0.116647
C	4.197523	-1.686180	1.374199
C	3.364933	1.489846	0.106688
C	4.438479	-1.870480	-0.127345
C	1.808833	-0.435075	-0.365346
C	3.499534	-2.854220	2.035186
C	1.412192	-0.351132	-1.698067
C	0.840022	-0.812825	0.559683
C	0.113366	-0.631606	-2.090285
C	-0.460817	-1.103427	0.193948
C	-0.822907	-1.003971	-1.141224
C	2.109311	2.247464	2.143481
C	0.473555	3.048989	1.151885
C	-3.158019	-0.840755	-0.886336
C	-4.281488	-1.653713	-0.862314
C	-3.179630	0.400667	-0.262855
C	-5.429828	-1.229078	-0.215239
C	-4.325563	0.818637	0.393275
C	-5.446147	0.003850	0.416472
H	5.141680	-1.483652	1.891807
H	3.357140	1.866374	-0.913599
H	4.322968	1.745660	0.561668
H	5.454638	-2.181354	-0.368654
H	3.740040	-2.600942	-0.556417
H	4.135019	-3.740334	1.996863
H	2.559891	-3.091226	1.535050
H	3.288691	-2.647963	3.083812
H	1.107824	-0.871851	1.604569
H	-0.174677	-0.550649	-3.129257
H	-1.182654	-1.393620	0.945753
H	2.823935	1.898740	2.871954
H	-0.473348	3.531610	0.967049
H	-4.257186	-2.616530	-1.354982
H	-2.311141	1.046580	-0.283165
H	-6.306160	-1.861755	-0.197113
H	-4.344338	1.782949	0.881538

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	1.729426
Cl2	C27	1.727681
O3	C10	1.424021
O3	C9	1.404677
O4	C12	1.406405
O4	C9	1.390640
O5	C22	1.364196
O5	C19	1.360571
N6	C11	1.437709
N6	C20	1.341573
N6	N7	1.336236
N7	C21	1.309599
N8	C21	1.349526
N8	C20	1.307897
C9	C11	1.532961
C9	C13	1.525316
C10	C12	1.531881
C10	C14	1.512749
C10	H28	1.095613
C11	H30	1.090999
C11	H29	1.087575
C12	H32	1.097950
C12	H31	1.089703
C13	C15	1.393024
C13	C16	1.391750
C14	H33	1.091104
C14	H34	1.090521
C14	H35	1.089318
C15	C17	1.385442
C16	C18	1.382170
C16	H36	1.080273
C17	C19	1.384189
C17	H37	1.081196
C18	C19	1.386970
C18	H38	1.081883
C20	H39	1.078410
C21	H40	1.078755
C22	C24	1.389361
C22	C23	1.386961
C23	C25	1.384813
C23	H41	1.081817
C24	C26	1.385052
C24	H42	1.082538
C25	C27	1.385437
C25	H43	1.081003
C26	C27	1.385686
C26	H44	1.081042

Total SCF energy

	Value	Units
Total Energy	-2044.66860810	Eh
Nuclear Repulsion	2792.77469342	Eh
Electronic Energy	-4837.44330152	Eh
One Electron Energy	-8355.94583441	Eh
Two Electron Energy	3518.50253289	Eh
Potential Energy	-4083.39573689	Eh
Kinetic Energy	2038.72712879	Eh
Virial Ratio	2.00291431
Dispersion correction	-0.026218008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.00324	-20.65812	1.34512
y	-11.49124	10.05330	-1.43794
z	11.45715	-11.24257	0.21459
μ [Debye]			5.03448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6686081	Eh
Final Single Point Energy	-2044.69482611
Nuclear Repulsion	2792.77469342	Eh
Dispersion correction	-0.026218008	Eh

Report data

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