tetraconazole_CONF714_gas

Title:	tetraconazole_CONF714_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433300
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_CONF714_gas
Cl	-1.513027	0.768369	-3.033400
Cl	-3.400188	3.410083	1.208894
F	2.573425	-0.120352	1.973242
F	3.909487	-1.113438	0.598470
F	4.317071	1.285779	-0.726372
F	4.775853	1.346903	1.409124
O	2.060821	-0.151173	-0.198777
N	-1.548289	-2.658249	-0.084743
N	-0.908074	-3.274073	0.913887
N	-3.048523	-2.908779	1.467455
C	0.032094	-1.002777	-1.058283
C	-0.852623	-2.240987	-1.273042
C	1.274018	-1.340689	-0.247553
C	-0.789040	0.128118	-0.490351
C	-1.537826	0.969539	-1.310742
C	-0.895623	0.337173	0.882247
C	3.048833	-0.079372	0.701392
C	-2.338962	1.981104	-0.804569
C	-1.691460	1.333699	1.418005
C	-2.823065	-2.439615	0.267504
C	-2.407285	2.157071	0.565767
C	3.779940	1.250817	0.508280
C	-1.847057	-3.406823	1.820684
H	0.380614	-0.715248	-2.054015
H	-1.601272	-2.016347	-2.032281
H	-0.258566	-3.079616	-1.639509
H	1.031091	-1.708539	0.749906
H	1.826848	-2.133667	-0.758626
H	-0.349660	-0.296864	1.567504
H	-2.900427	2.619135	-1.471907
H	-1.754356	1.465452	2.488651
H	-3.535910	-1.944833	-0.374463
H	3.096851	2.095652	0.629905
H	-1.658203	-3.885568	2.768695

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	1.734542
Cl2	C21	1.723226
F3	C17	1.358416
F4	C17	1.349300
F5	C22	1.346884
F6	C22	1.346327
O7	C17	1.338517
O7	C13	1.427020
N8	C12	1.438789
N8	N9	1.336554
N8	C20	1.340497
N9	C23	1.312095
N10	C23	1.347716
N10	C20	1.307986
C11	C12	1.536883
C11	C13	1.521132
C11	H24	1.093445
C11	C14	1.508553
C12	H26	1.091101
C12	H25	1.089671
C13	H27	1.090528
C13	H28	1.093449
C14	C16	1.392512
C14	C15	1.393453
C15	C18	1.386107
C16	C19	1.383278
C16	H29	1.081506
C17	C22	1.530102
C18	C21	1.383276
C18	H30	1.080586
C19	C21	1.384434
C19	H31	1.080554
C20	H32	1.079388
C22	H33	1.093229
C23	H34	1.078697

Total SCF energy

	Value	Units
Total Energy	-2061.41720885	Eh
Nuclear Repulsion	2357.67085376	Eh
Electronic Energy	-4419.08806261	Eh
One Electron Energy	-7526.93866373	Eh
Two Electron Energy	3107.85060112	Eh
Potential Energy	-4117.27307345	Eh
Kinetic Energy	2055.85586461	Eh
Virial Ratio	2.00270512
Dispersion correction	-0.019450324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06937	12.53085	-0.53852
y	-16.07429	16.06183	-0.01246
z	-1.07710	0.18897	-0.88812
μ [Debye]			2.64020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41720885	Eh
Final Single Point Energy	-2061.43665917
Nuclear Repulsion	2357.67085376	Eh
Dispersion correction	-0.019450324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License