epoxiconazole_RS_CONF7_gas

Title:	epoxiconazole_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437996
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF7_gas
Cl	-1.489426	0.116275	2.430954
F	5.570784	-0.817125	0.548841
O	0.206258	2.151592	-1.072950
N	-0.468373	-1.477876	-1.316065
N	0.436570	-2.412128	-1.620549
N	-1.148124	-3.263988	-0.283146
C	0.390492	0.777089	-0.800803
C	-0.357289	1.651965	0.117847
C	-0.334761	-0.123894	-1.785304
C	1.774006	0.365675	-0.427883
C	-1.837545	1.638380	0.225321
C	2.870060	0.921722	-1.074702
C	1.980048	-0.591734	0.558390
C	-2.458762	0.962792	1.271929
C	-2.641605	2.302836	-0.694268
C	4.158054	0.526030	-0.750399
C	3.260545	-0.998060	0.893725
C	-1.408116	-2.003584	-0.514565
C	-3.837389	0.931126	1.399251
C	-4.022593	2.280232	-0.578927
C	4.331238	-0.432031	0.229120
C	-4.620223	1.593307	0.466284
C	-0.010354	-3.464690	-0.981589
H	0.166568	1.951005	1.025220
H	0.225776	-0.157311	-2.719554
H	-1.326366	0.272333	-2.005490
H	2.724636	1.679138	-1.833807
H	1.134889	-1.020903	1.081798
H	-2.172557	2.844393	-1.504966
H	5.016223	0.956690	-1.247973
H	3.426670	-1.741546	1.661146
H	-2.254235	-1.442885	-0.147563
H	-4.290961	0.391606	2.219116
H	-4.630859	2.802939	-1.304451
H	-5.697244	1.570260	0.561526
H	0.499628	-4.414152	-1.024403

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	C14	1.731919
F2	C21	1.336785
O3	C7	1.413246
O3	C8	1.408975
N4	C9	1.439203
N4	C18	1.342344
N4	N5	1.335836
N5	C23	1.309923
N6	C23	1.350046
N6	C18	1.307581
C7	C10	1.490786
C7	C9	1.518883
C7	C8	1.472584
C8	C11	1.484215
C8	H24	1.089576
C9	H26	1.090302
C9	H25	1.090019
C10	C12	1.388848
C10	C13	1.389899
C11	C14	1.392019
C11	C15	1.390560
C12	H27	1.082159
C12	C16	1.385884
C13	C17	1.384638
C13	H28	1.082791
C14	C19	1.384856
C15	H29	1.081906
C15	C20	1.385981
C16	H30	1.081435
C16	C21	1.381062
C17	H31	1.081344
C17	C21	1.381475
C18	H32	1.079348
C19	H33	1.081197
C19	C22	1.386268
C20	H34	1.081478
C20	C22	1.386180
C22	H35	1.081470
C23	H36	1.078607

Total SCF energy

	Value	Units
Total Energy	-1455.20363448	Eh
Nuclear Repulsion	2046.48306608	Eh
Electronic Energy	-3501.68670057	Eh
One Electron Energy	-6057.33291362	Eh
Two Electron Energy	2555.64621306	Eh
Potential Energy	-2905.74269553	Eh
Kinetic Energy	1450.53906105	Eh
Virial Ratio	2.00321575
Dispersion correction	-0.021181104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88077	8.67154	-1.20923
y	3.97669	-2.83397	1.14272
z	-8.71075	8.46164	-0.24911
μ [Debye]			4.27604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20363448	Eh
Final Single Point Energy	-1455.22481558
Nuclear Repulsion	2046.48306608	Eh
Dispersion correction	-0.021181104	Eh

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