tetraconazole_CONF638_water

Title:	tetraconazole_CONF638_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433095
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF638_water
Cl	-1.043108	-0.469458	-2.056370
Cl	-3.191106	3.668979	0.541025
F	3.379471	-0.931942	-0.574954
F	1.991622	0.666710	-0.990782
F	4.542267	1.446979	-1.224128
F	4.999638	0.769963	0.799971
O	2.354798	0.082278	1.137759
N	-1.630339	-2.763787	0.461372
N	-1.523345	-3.580432	-0.589149
N	-3.602884	-2.747201	-0.450099
C	0.306694	-1.244278	0.632075
C	-0.484806	-2.402331	1.257980
C	1.583969	-1.081852	1.451313
C	-0.539954	0.001735	0.577055
C	-1.198716	0.417667	-0.577805
C	-0.748881	0.761797	1.725751
C	2.897645	0.230018	-0.078042
C	-2.013383	1.540349	-0.603768
C	-1.555482	1.885808	1.735465
C	-2.865504	-2.265189	0.520450
C	-2.180418	2.267359	0.560264
C	4.020554	1.263135	0.008774
C	-2.726695	-3.537350	-1.097379
H	0.579205	-1.554475	-0.377680
H	0.146041	-3.284967	1.357565
H	-0.836280	-2.135336	2.254582
H	1.361807	-0.966392	2.511175
H	2.196142	-1.979981	1.351926
H	-0.275185	0.473554	2.655289
H	-2.507198	1.837119	-1.518435
H	-1.690412	2.451428	2.646371
H	-3.186990	-1.584441	1.293683
H	3.674617	2.216255	0.406562
H	-2.990102	-4.112997	-1.971083

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	1.731288
Cl2	C21	1.728120
F3	C17	1.352490
F4	C17	1.358187
F5	C22	1.351307
F6	C22	1.351968
O7	C17	1.339657
O7	C13	1.430976
N8	C20	1.333313
N8	N9	1.334897
N8	C12	1.441347
N9	C23	1.306983
N10	C23	1.345739
N10	C20	1.310737
C11	C14	1.507444
C11	H24	1.090912
C11	C12	1.536007
C11	C13	1.526095
C12	H25	1.089464
C12	H26	1.089971
C13	H28	1.091453
C13	H27	1.089034
C14	C16	1.393143
C14	C15	1.393079
C15	C18	1.387361
C16	C19	1.383510
C16	H29	1.082364
C17	C22	1.528330
C18	C21	1.382539
C18	H30	1.080991
C19	C21	1.384638
C19	H31	1.080686
C20	H32	1.079194
C22	H33	1.089195
C23	H34	1.078940

Solvation input


CPCM Dielectric	-0.03699148Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43116931	Eh
Nuclear Repulsion	2406.70909815	Eh
Electronic Energy	-4468.14026746	Eh
One Electron Energy	-7625.48518741	Eh
Two Electron Energy	3157.34491995	Eh
Potential Energy	-4117.31661793	Eh
Kinetic Energy	2055.88544861	Eh
Virial Ratio	2.00269749
Dispersion correction	-0.020332491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.51662	11.99396	0.47735
y	-14.14903	14.41831	0.26929
z	13.81665	-10.96974	2.84691
μ [Debye]			7.36913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43116931	Eh
Final Single Point Energy	-2061.4515018
CPCM Dielectric	-0.03699148	Eh
Nuclear Repulsion	2406.70909815	Eh
Dispersion correction	-0.020332491	Eh

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