tetraconazole_CONF502_gas

Title:	tetraconazole_CONF502_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433306
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_CONF502_gas
Cl	-1.726404	0.379640	-2.817845
Cl	-1.496132	4.969814	-0.097778
F	3.227015	-0.857533	-0.804952
F	1.991107	0.889830	-0.542390
F	2.329821	0.674939	2.222924
F	4.166590	0.906823	1.062954
O	1.349797	-1.039420	0.382501
N	-1.329622	-3.140172	1.021581
N	-2.102958	-3.802204	0.158694
N	-0.794861	-5.229190	1.288611
C	-0.983574	-1.040621	-0.205388
C	-1.381688	-1.703386	1.116035
C	0.426134	-1.427883	-0.639062
C	-1.138729	0.458881	-0.164578
C	-1.465139	1.187508	-1.308077
C	-0.907344	1.191990	0.995478
C	2.382164	-0.248555	0.062846
C	-1.580152	2.567611	-1.300786
C	-1.014314	2.571027	1.034832
C	-0.551668	-4.006873	1.685691
C	-1.354842	3.252449	-0.119802
C	3.155347	0.068137	1.344821
C	-1.750995	-5.050438	0.354742
H	-1.656474	-1.444477	-0.966250
H	-0.720018	-1.419392	1.933111
H	-2.393563	-1.400731	1.388502
H	0.509206	-2.508689	-0.768099
H	0.656389	-0.965560	-1.600096
H	-0.629316	0.684656	1.908212
H	-1.838544	3.098573	-2.205646
H	-0.824894	3.108232	1.953010
H	0.161625	-3.703608	2.436887
H	3.554438	-0.841648	1.799913
H	-2.201277	-5.861448	-0.195513

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	1.732140
Cl2	C21	1.723308
F3	C17	1.355618
F4	C17	1.347277
F5	C22	1.349358
F6	C22	1.343672
O7	C13	1.430960
O7	C17	1.339189
N8	C12	1.440828
N8	N9	1.334507
N8	C20	1.340681
N9	C23	1.311641
N10	C20	1.308004
N10	C23	1.348427
C11	H24	1.093071
C11	C12	1.530984
C11	C14	1.508060
C11	C13	1.524901
C12	H26	1.090747
C12	H25	1.089070
C13	H28	1.091030
C13	H27	1.091647
C14	C15	1.394644
C14	C16	1.391660
C15	C18	1.384906
C16	C19	1.383739
C16	H29	1.080634
C17	C22	1.530218
C18	C21	1.383651
C18	H30	1.080490
C19	H31	1.080518
C19	C21	1.383284
C20	H32	1.079376
C22	H33	1.092745
C23	H34	1.078551

Total SCF energy

	Value	Units
Total Energy	-2061.41625725	Eh
Nuclear Repulsion	2375.46179473	Eh
Electronic Energy	-4436.87805199	Eh
One Electron Energy	-7562.53483703	Eh
Two Electron Energy	3125.65678504	Eh
Potential Energy	-4117.28172078	Eh
Kinetic Energy	2055.86546352	Eh
Virial Ratio	2.00269998
Dispersion correction	-0.019245368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.48808	11.40394	-0.08414
y	-19.27021	19.33042	0.06022
z	7.31796	-6.72044	0.59752
μ [Debye]			1.54137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41625725	Eh
Final Single Point Energy	-2061.43550262
Nuclear Repulsion	2375.46179473	Eh
Dispersion correction	-0.019245368	Eh

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