tetraconazole_CONF249_gas

Title:	tetraconazole_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206300
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_CONF249_gas
Cl	-1.594011	0.748387	-3.105444
Cl	-3.080235	3.507333	1.221148
F	2.702568	-0.240121	1.626717
F	3.975304	-1.312314	0.252357
F	4.971453	1.108844	0.928527
F	3.151443	2.097564	0.233575
O	2.138520	-0.320483	-0.531757
N	-1.564443	-2.657753	-0.117707
N	-0.874008	-3.312125	0.821149
N	-2.939782	-2.847052	1.554008
C	0.001841	-1.069849	-1.216909
C	-0.949563	-2.268525	-1.358830
C	1.278577	-1.459454	-0.487519
C	-0.728054	0.101899	-0.608094
C	-1.494939	0.966545	-1.386628
C	-0.731954	0.329210	0.765352
C	3.142705	-0.246573	0.348776
C	-2.217738	2.015414	-0.841060
C	-1.447244	1.364060	1.340578
C	-2.792946	-2.379886	0.341098
C	-2.185436	2.207461	0.528551
C	3.945077	1.024737	0.061546
C	-1.738923	-3.405819	1.803307
H	0.294655	-0.806900	-2.237202
H	-1.745337	-2.012146	-2.057802
H	-0.422438	-3.131730	-1.768149
H	1.088476	-1.787049	0.534447
H	1.747526	-2.297541	-1.010817
H	-0.166458	-0.318161	1.421255
H	-2.795597	2.670598	-1.476988
H	-1.428095	1.511304	2.410810
H	-3.531828	-1.845431	-0.236358
H	4.333707	1.021803	-0.960096
H	-1.495286	-3.900801	2.730252

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	1.735436
Cl2	C21	1.723375
F3	C17	1.351627
F4	C17	1.355847
F5	C22	1.346172
F6	C22	1.345514
O7	C13	1.427835
O7	C17	1.337606
N8	C12	1.438736
N8	C20	1.340497
N8	N9	1.336545
N9	C23	1.312056
N10	C23	1.347751
N10	C20	1.308035
C11	C12	1.536924
C11	C13	1.521137
C11	C14	1.508773
C11	H24	1.093563
C12	H26	1.091112
C12	H25	1.089747
C13	H28	1.093684
C13	H27	1.089895
C14	C15	1.393499
C14	C16	1.392135
C15	C18	1.385716
C16	C19	1.383271
C16	H29	1.081242
C17	C22	1.530533
C18	C21	1.383387
C18	H30	1.080551
C19	C21	1.384067
C19	H31	1.080483
C20	H32	1.079372
C22	H33	1.093066
C23	H34	1.078700

Total SCF energy

	Value	Units
Total Energy	-2061.41696869	Eh
Nuclear Repulsion	2369.87350325	Eh
Electronic Energy	-4431.29047194	Eh
One Electron Energy	-7551.59538939	Eh
Two Electron Energy	3120.30491745	Eh
Potential Energy	-4117.27605846	Eh
Kinetic Energy	2055.85908977	Eh
Virial Ratio	2.00270343
Dispersion correction	-0.019529376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29402	11.23350	-0.06053
y	-17.61400	17.22550	-0.38850
z	-2.80157	1.39114	-1.41043
μ [Debye]			3.72172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41696869	Eh
Final Single Point Energy	-2061.43649806
Nuclear Repulsion	2369.87350325	Eh
Dispersion correction	-0.019529376	Eh

Report data

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