difenoconazole_RR_CONF33_gas

Title:	difenoconazole_RR_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210238
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_CONF33_gas
Cl	2.098385	-0.245180	2.398133
Cl	-7.120663	0.591092	-1.925620
O	3.960280	-0.280271	0.171111
O	3.311083	-0.304890	-1.952201
O	-2.303380	-1.643583	0.540827
N	2.682989	2.339907	0.475088
N	1.432263	2.691078	0.791437
N	2.839278	3.209633	2.459182
C	2.953687	0.161353	-0.682388
C	4.488955	-1.495929	-0.339631
C	2.988527	1.691250	-0.767008
C	3.877667	-1.579779	-1.749947
C	1.568052	-0.353720	-0.293576
C	4.153751	-2.685891	0.535163
C	1.115430	-0.541491	1.010908
C	0.655202	-0.596393	-1.319227
C	-0.182145	-0.959660	1.271899
C	-0.639431	-1.015640	-1.083585
C	-1.056567	-1.195462	0.227559
C	3.508150	2.651490	1.485779
C	1.574411	3.204885	1.988012
C	-3.389316	-1.085335	-0.066700
C	-4.471068	-1.916538	-0.318818
C	-3.457762	0.266189	-0.381038
C	-5.624131	-1.399731	-0.885090
C	-4.608729	0.779204	-0.956398
C	-5.687119	-0.053664	-1.207911
H	5.575655	-1.376843	-0.391562
H	2.268402	2.032268	-1.509403
H	3.985308	1.994562	-1.091138
H	4.616334	-1.760692	-2.530937
H	3.114971	-2.366563	-1.804082
H	4.611252	-3.588418	0.125836
H	3.077390	-2.850707	0.592807
H	4.532073	-2.550712	1.547141
H	0.973311	-0.458007	-2.343509
H	-0.514919	-1.094165	2.291880
H	-1.311924	-1.199118	-1.911096
H	4.567800	2.451030	1.463295
H	0.735555	3.599234	2.539561
H	-4.410443	-2.966588	-0.065509
H	-2.624144	0.925776	-0.176498
H	-6.468043	-2.046538	-1.080463
H	-4.665197	1.830836	-1.200630

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	1.725802
Cl2	C27	1.727966
O3	C10	1.420626
O3	C9	1.391662
O4	C12	1.409704
O4	C9	1.399121
O5	C22	1.363813
O5	C19	1.361430
N6	C11	1.434194
N6	C20	1.341444
N6	N7	1.337054
N7	C21	1.309960
N8	C21	1.349782
N8	C20	1.306303
C9	C11	1.532631
C9	C13	1.528548
C10	C12	1.539381
C10	C14	1.514475
C10	H28	1.094438
C11	H30	1.091160
C11	H29	1.089047
C12	H32	1.097117
C12	H31	1.090093
C13	C16	1.394326
C13	C15	1.393486
C14	H33	1.091518
C14	H34	1.090431
C14	H35	1.088807
C15	C17	1.388050
C16	C18	1.381076
C16	H36	1.081433
C17	C19	1.382339
C17	H37	1.081292
C18	C19	1.387601
C18	H38	1.081982
C20	H39	1.078679
C21	H40	1.078609
C22	C24	1.389284
C22	C23	1.387317
C23	C25	1.384669
C23	H41	1.081871
C24	C26	1.385261
C24	H42	1.082502
C25	C27	1.385669
C25	H43	1.081072
C26	C27	1.385588
C26	H44	1.081096

Total SCF energy

	Value	Units
Total Energy	-2044.66554237	Eh
Nuclear Repulsion	2788.49214890	Eh
Electronic Energy	-4833.15769126	Eh
One Electron Energy	-8347.60861426	Eh
Two Electron Energy	3514.45092299	Eh
Potential Energy	-4083.38949710	Eh
Kinetic Energy	2038.72395473	Eh
Virial Ratio	2.00291437
Dispersion correction	-0.026193608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.11966	-23.11908	1.00058
y	-9.58795	8.29121	-1.29673
z	-5.86912	4.66918	-1.19993
μ [Debye]			5.16086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66554237	Eh
Final Single Point Energy	-2044.69173598
Nuclear Repulsion	2788.4921489	Eh
Dispersion correction	-0.026193608	Eh

Report data

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