tetraconazole_CONF560_gas

Title:	tetraconazole_CONF560_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206247
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_CONF560_gas
Cl	-1.421805	1.067964	-3.073066
Cl	-4.932660	3.033707	0.437940
F	3.987620	0.871381	0.593450
F	3.338923	-0.668948	1.956731
F	5.700314	-1.235026	0.730720
F	4.742577	-1.095846	-1.228149
O	2.371649	-0.520783	-0.051921
N	-0.867544	-2.100426	0.268548
N	-0.180011	-2.471866	1.353668
N	-2.375473	-2.792518	1.673529
C	0.145616	-0.029422	-0.665724
C	-0.211128	-1.511708	-0.869240
C	1.219558	0.193612	0.391379
C	-1.101468	0.770170	-0.387928
C	-1.883598	1.292459	-1.418350
C	-1.571148	0.962182	0.909920
C	3.509903	-0.390701	0.643534
C	-3.055962	1.990740	-1.177919
C	-2.739518	1.652630	1.180947
C	-2.177520	-2.292055	0.481207
C	-3.475330	2.169076	0.128866
C	4.534426	-1.374040	0.073571
C	-1.124129	-2.881772	2.167315
H	0.570573	0.306402	-1.614812
H	-0.882279	-1.600900	-1.723818
H	0.681089	-2.093888	-1.093264
H	1.428971	1.263899	0.468062
H	0.916475	-0.177940	1.370354
H	-1.019454	0.555127	1.746887
H	-3.633081	2.387747	-2.000741
H	-3.074889	1.779235	2.200277
H	-2.934086	-2.056985	-0.251888
H	4.183089	-2.404535	0.171552
H	-0.899546	-3.265663	3.150127

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	1.732552
Cl2	C21	1.722476
F3	C17	1.350397
F4	C17	1.353197
F5	C22	1.345535
F6	C22	1.347291
O7	C13	1.426250
O7	C17	1.340224
N8	C12	1.439456
N8	C20	1.340889
N8	N9	1.337219
N9	C23	1.312023
N10	C23	1.348204
N10	C20	1.308159
C11	C12	1.538134
C11	C13	1.523339
C11	C14	1.507228
C11	H24	1.092764
C12	H25	1.090276
C12	H26	1.088656
C13	H27	1.093274
C13	H28	1.090093
C14	C15	1.395092
C14	C16	1.393513
C15	C18	1.385583
C16	C19	1.383930
C16	H29	1.081931
C17	C22	1.530183
C18	C21	1.383965
C18	H30	1.080610
C19	C21	1.383839
C19	H31	1.080526
C20	H32	1.079388
C22	H33	1.093141
C23	H34	1.078763

Total SCF energy

	Value	Units
Total Energy	-2061.41723184	Eh
Nuclear Repulsion	2317.69979083	Eh
Electronic Energy	-4379.11702267	Eh
One Electron Energy	-7446.95790092	Eh
Two Electron Energy	3067.84087825	Eh
Potential Energy	-4117.27193025	Eh
Kinetic Energy	2055.85469841	Eh
Virial Ratio	2.00270570
Dispersion correction	-0.018964625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.31855	11.68180	-0.63675
y	-8.50508	8.55756	0.05248
z	3.80973	-4.37661	-0.56688
μ [Debye]			2.17105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41723184	Eh
Final Single Point Energy	-2061.43619647
Nuclear Repulsion	2317.69979083	Eh
Dispersion correction	-0.018964625	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License