tetraconazole_CONF210_gas

Title:	tetraconazole_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206310
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_CONF210_gas
Cl	-1.568701	0.764490	-3.122685
Cl	-3.014314	3.494529	1.236355
F	2.812104	-0.318139	1.591656
F	4.073851	-1.268257	0.120283
F	5.030977	1.128158	0.911056
F	3.162776	2.111234	0.347943
O	2.190433	-0.282063	-0.552811
N	-1.502182	-2.641097	-0.179570
N	-0.819955	-3.283460	0.773527
N	-2.899170	-2.827872	1.474419
C	0.068616	-1.047354	-1.264647
C	-0.874201	-2.252097	-1.414091
C	1.349872	-1.436012	-0.542498
C	-0.666053	0.112909	-0.640198
C	-1.449694	0.975058	-1.404144
C	-0.652795	0.333763	0.734280
C	3.216662	-0.234284	0.304679
C	-2.172126	2.016604	-0.844034
C	-1.367219	1.360797	1.323846
C	-2.738912	-2.369146	0.260024
C	-2.121869	2.203145	0.525719
C	3.976400	1.074356	0.076151
C	-1.697997	-3.376271	1.744151
H	0.355362	-0.771376	-2.283219
H	-1.663566	-2.002023	-2.122452
H	-0.337711	-3.113332	-1.815436
H	1.161426	-1.792970	0.470118
H	1.832571	-2.252370	-1.087337
H	-0.072825	-0.312273	1.378758
H	-2.763011	2.670547	-1.469165
H	-1.333872	1.503754	2.394295
H	-3.473170	-1.843954	-0.331663
H	4.327515	1.150656	-0.956096
H	-1.463872	-3.862175	2.678291

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	1.735478
Cl2	C21	1.723118
F3	C17	1.351669
F4	C17	1.355682
F5	C22	1.346140
F6	C22	1.345723
O7	C13	1.427672
O7	C17	1.338177
N8	C12	1.438653
N8	C20	1.340411
N8	N9	1.336584
N9	C23	1.312129
N10	C23	1.347707
N10	C20	1.308001
C11	C12	1.537089
C11	C13	1.521240
C11	C14	1.508604
C11	H24	1.093561
C12	H26	1.091158
C12	H25	1.089683
C13	H28	1.093750
C13	H27	1.090102
C14	C15	1.393200
C14	C16	1.392172
C15	C18	1.385803
C16	C19	1.383036
C16	H29	1.081240
C17	C22	1.530348
C18	C21	1.383310
C18	H30	1.080544
C19	C21	1.384216
C19	H31	1.080467
C20	H32	1.079377
C22	H33	1.092995
C23	H34	1.078673

Total SCF energy

	Value	Units
Total Energy	-2061.41697685	Eh
Nuclear Repulsion	2370.86082910	Eh
Electronic Energy	-4432.27780595	Eh
One Electron Energy	-7553.57244632	Eh
Two Electron Energy	3121.29464037	Eh
Potential Energy	-4117.27643364	Eh
Kinetic Energy	2055.85945680	Eh
Virial Ratio	2.00270326
Dispersion correction	-0.019561689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25774	11.20239	-0.05535
y	-17.40619	17.05406	-0.35213
z	-3.09076	1.66501	-1.42576
μ [Debye]			3.73553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41697685	Eh
Final Single Point Energy	-2061.43653853
Nuclear Repulsion	2370.8608291	Eh
Dispersion correction	-0.019561689	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License