tetraconazole_CONF110_gas

Title:	tetraconazole_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206347
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_CONF110_gas
Cl	-1.116088	1.182424	-2.778802
Cl	-4.412803	4.541572	-0.255752
F	3.421285	0.490905	0.589267
F	2.563490	-0.725299	2.152476
F	4.820185	-1.786250	1.103875
F	3.939768	-1.785389	-0.896385
O	1.627175	-0.750600	0.129724
N	-0.482362	-2.524159	0.795707
N	-0.472621	-3.203072	-0.351421
N	0.911231	-4.153922	1.132014
C	-0.705072	-0.216739	-0.066519
C	-1.207986	-1.286160	0.911461
C	0.687237	0.313378	0.264747
C	-1.646010	0.963323	-0.122964
C	-1.889229	1.657981	-1.308290
C	-2.279339	1.440912	1.022037
C	2.778536	-0.674459	0.808788
C	-2.737075	2.753400	-1.359935
C	-3.128272	2.533565	1.001749
C	0.351021	-3.099970	1.669871
C	-3.355896	3.182795	-0.199173
C	3.661752	-1.862977	0.419519
C	0.374682	-4.171967	-0.107027
H	-0.669402	-0.685222	-1.052726
H	-1.114313	-0.962276	1.949370
H	-2.264418	-1.480810	0.720595
H	0.947357	1.116886	-0.428136
H	0.691840	0.729566	1.277451
H	-2.112219	0.950336	1.972216
H	-2.909352	3.264317	-2.296414
H	-3.605381	2.874677	1.909407
H	0.515636	-2.725172	2.668356
H	3.170591	-2.815076	0.635995
H	0.609671	-4.923741	-0.843692

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	1.728093
Cl2	C21	1.722361
F3	C17	1.348847
F4	C17	1.361737
F5	C22	1.347664
F6	C22	1.347188
O7	C13	1.426101
O7	C17	1.338864
N8	C12	1.439643
N8	C20	1.338002
N8	N9	1.333012
N9	C23	1.310118
N10	C23	1.350346
N10	C20	1.309175
C11	C12	1.533958
C11	C13	1.526200
C11	C14	1.510330
C11	H24	1.092407
C12	H25	1.091298
C12	H26	1.091039
C13	H28	1.094899
C13	H27	1.092417
C14	C15	1.395243
C14	C16	1.392919
C15	C18	1.386165
C16	C19	1.383831
C16	H29	1.082328
C17	C22	1.531070
C18	C21	1.383722
C18	H30	1.080606
C19	C21	1.384025
C19	H31	1.080663
C20	H32	1.079140
C22	H33	1.092975
C23	H34	1.078452

Total SCF energy

	Value	Units
Total Energy	-2061.41487149	Eh
Nuclear Repulsion	2334.45951926	Eh
Electronic Energy	-4395.87439076	Eh
One Electron Energy	-7480.44949400	Eh
Two Electron Energy	3084.57510325	Eh
Potential Energy	-4117.26514488	Eh
Kinetic Energy	2055.85027338	Eh
Virial Ratio	2.00270671
Dispersion correction	-0.019152911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.47069	10.97228	-1.49841
y	-8.52593	9.26267	0.73674
z	7.30750	-6.57293	0.73457
μ [Debye]			4.63668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41487149	Eh
Final Single Point Energy	-2061.4340244
Nuclear Repulsion	2334.45951926	Eh
Dispersion correction	-0.019152911	Eh

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