tetraconazole_CONF19_gas

Title:	tetraconazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206321
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_CONF19_gas
Cl	-1.040631	0.737143	-2.930506
Cl	-3.239979	3.454374	1.109057
F	4.215287	-1.137071	-0.003314
F	3.145428	-0.072453	-1.542771
F	4.206704	1.124997	1.579823
F	3.134571	2.198415	0.006402
O	2.183531	-0.338726	0.460473
N	-1.523340	-2.643980	-0.025353
N	-1.052657	-3.267279	1.059424
N	-3.224567	-2.780288	1.320227
C	0.244491	-1.077146	-0.815156
C	-0.660036	-2.284269	-1.118886
C	1.381403	-1.471368	0.123527
C	-0.588459	0.081800	-0.328985
C	-1.225225	0.945335	-1.217992
C	-0.822231	0.297462	1.026503
C	3.322669	-0.132048	-0.195327
C	-2.037551	1.984289	-0.792023
C	-1.631905	1.321480	1.482776
C	-2.819041	-2.351405	0.152771
C	-2.232985	2.166018	0.565180
C	3.973861	1.176765	0.255369
C	-2.107906	-3.329585	1.837067
H	0.694397	-0.805285	-1.771955
H	-1.293393	-2.047711	-1.973577
H	-0.062753	-3.156504	-1.389790
H	1.016082	-1.877327	1.064833
H	1.974261	-2.262048	-0.343565
H	-0.365915	-0.352227	1.760888
H	-2.508965	2.639562	-1.510411
H	-1.792745	1.459431	2.542282
H	-3.413793	-1.835597	-0.585771
H	4.917220	1.345650	-0.271661
H	-2.071111	-3.795082	2.809557

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	1.734971
Cl2	C21	1.723282
F3	C17	1.357832
F4	C17	1.360357
F5	C22	1.345762
F6	C22	1.345422
O7	C13	1.428223
O7	C17	1.330573
N8	C12	1.438923
N8	C20	1.340212
N8	N9	1.336707
N9	C23	1.312311
N10	C23	1.347510
N10	C20	1.308184
C11	C12	1.538690
C11	C13	1.526141
C11	C14	1.507755
C11	H24	1.091690
C12	H26	1.091297
C12	H25	1.089769
C13	H28	1.093083
C13	H27	1.088264
C14	C15	1.393376
C14	C16	1.392303
C15	C18	1.385911
C16	C19	1.382885
C16	H29	1.081500
C17	C22	1.529761
C18	C21	1.383192
C18	H30	1.080599
C19	C21	1.384386
C19	H31	1.080487
C20	H32	1.079459
C22	H33	1.093713
C23	H34	1.078785

Total SCF energy

	Value	Units
Total Energy	-2061.41538517	Eh
Nuclear Repulsion	2381.15719562	Eh
Electronic Energy	-4442.57258080	Eh
One Electron Energy	-7574.32616025	Eh
Two Electron Energy	3131.75357946	Eh
Potential Energy	-4117.27552835	Eh
Kinetic Energy	2055.86014318	Eh
Virial Ratio	2.00270215
Dispersion correction	-0.019723595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.77137	11.17526	0.40389
y	-17.86306	17.50582	-0.35724
z	2.85934	-3.71531	-0.85597
μ [Debye]			2.57140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41538517	Eh
Final Single Point Energy	-2061.43510877
Nuclear Repulsion	2381.15719562	Eh
Dispersion correction	-0.019723595	Eh

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