tetraconazole_CONF22_gas

Title:	tetraconazole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206308
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF22_gas
Cl	-0.897885	1.078051	-2.794736
Cl	-4.914669	2.840750	0.252068
F	3.335572	0.960581	-0.549639
F	3.924005	0.893566	1.524580
F	5.794337	-0.138434	-0.150812
F	4.348767	-1.585916	-0.920154
O	2.463044	-0.614258	0.777457
N	-0.910911	-2.196915	0.314932
N	-0.593335	-2.495961	1.578285
N	-2.755740	-2.941484	1.192408
C	0.324202	-0.110744	-0.235448
C	0.037546	-1.582533	-0.577796
C	1.217345	0.054220	0.993610
C	-0.967702	0.655685	-0.108802
C	-1.599929	1.218973	-1.216907
C	-1.624600	0.780083	1.113928
C	3.546389	0.112798	0.482966
C	-2.806551	1.893146	-1.118972
C	-2.831177	1.444944	1.242428
C	-2.207792	-2.460848	0.105645
C	-3.414461	2.004544	0.119133
C	4.691850	-0.846651	0.154170
C	-1.728601	-2.941119	2.064027
H	0.879413	0.290938	-1.085446
H	-0.381264	-1.638132	-1.582544
H	0.959172	-2.163726	-0.575059
H	1.357927	1.115971	1.209281
H	0.790521	-0.418336	1.875424
H	-1.195981	0.334943	2.001863
H	-3.264653	2.322680	-1.998382
H	-3.314170	1.518465	2.206197
H	-2.698204	-2.291153	-0.840766
H	4.906736	-1.510537	0.995167
H	-1.815099	-3.284626	3.083032

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	1.732706
Cl2	C21	1.722654
F3	C17	1.352573
F4	C17	1.355416
F5	C22	1.345386
F6	C22	1.348477
O7	C13	1.430158
O7	C17	1.337524
N8	C12	1.440139
N8	C20	1.339911
N8	N9	1.336542
N9	C23	1.312608
N10	C23	1.347121
N10	C20	1.308553
C11	C12	1.538030
C11	C13	1.528235
C11	C14	1.507471
C11	H24	1.091835
C12	H25	1.089959
C12	H26	1.089581
C13	H27	1.092517
C13	H28	1.087697
C14	C15	1.394597
C14	C16	1.393578
C15	C18	1.385654
C16	C19	1.383611
C16	H29	1.081801
C17	C22	1.529944
C18	C21	1.383788
C18	H30	1.080610
C19	C21	1.383895
C19	H31	1.080527
C20	H32	1.079349
C22	H33	1.092793
C23	H34	1.078819

Total SCF energy

	Value	Units
Total Energy	-2061.41669563	Eh
Nuclear Repulsion	2335.64800323	Eh
Electronic Energy	-4397.06469886	Eh
One Electron Energy	-7482.94819348	Eh
Two Electron Energy	3085.88349462	Eh
Potential Energy	-4117.27176243	Eh
Kinetic Energy	2055.85506680	Eh
Virial Ratio	2.00270526
Dispersion correction	-0.019362943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.97978	11.89472	-0.08506
y	-11.03014	11.05995	0.02981
z	8.43596	-8.36488	0.07108
μ [Debye]			0.29177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41669563	Eh
Final Single Point Energy	-2061.43605857
Nuclear Repulsion	2335.64800323	Eh
Dispersion correction	-0.019362943	Eh

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