tetraconazole_CONF122_gas

Title:	tetraconazole_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206339
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_CONF122_gas
Cl	-1.574621	0.768448	-3.073060
Cl	-5.148501	2.567951	0.465462
F	3.879930	1.112138	0.820054
F	3.407928	-0.753714	1.794716
F	4.401183	-2.135318	-0.400326
F	5.822921	-0.770952	0.544611
O	2.438073	-0.277010	-0.160789
N	-0.849399	-2.180194	0.220525
N	-0.321869	-2.362430	1.434752
N	-2.485706	-2.946241	1.429668
C	0.146278	-0.085418	-0.671496
C	-0.087269	-1.596140	-0.852046
C	1.212405	0.230646	0.370623
C	-1.158824	0.612522	-0.389585
C	-2.011018	1.021033	-1.414504
C	-1.605306	0.819008	0.913945
C	3.548669	-0.181996	0.583758
C	-3.233395	1.624315	-1.165902
C	-2.821828	1.415676	1.193530
C	-2.144413	-2.524724	0.239063
C	-3.630042	1.820174	0.145299
C	4.696087	-0.838322	-0.187666
C	-1.337974	-2.824185	2.125134
H	0.534271	0.276720	-1.627126
H	-0.643720	-1.763270	-1.774171
H	0.861980	-2.123673	-0.939884
H	1.277255	1.312979	0.511121
H	0.996785	-0.243982	1.328368
H	-0.996464	0.493690	1.747011
H	-3.866048	1.934339	-1.985255
H	-3.139228	1.555931	2.216826
H	-2.784861	-2.455056	-0.626975
H	4.859105	-0.343357	-1.148677
H	-1.242879	-3.091324	3.165954

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	1.733508
Cl2	C21	1.722612
F3	C17	1.356596
F4	C17	1.346510
F5	C22	1.346993
F6	C22	1.345557
O7	C13	1.429117
O7	C17	1.340448
N8	C12	1.439573
N8	C20	1.340189
N8	N9	1.336355
N9	C23	1.312370
N10	C23	1.347538
N10	C20	1.308319
C11	C12	1.539293
C11	C13	1.523987
C11	C14	1.506614
C11	H24	1.093120
C12	H25	1.089901
C12	H26	1.089532
C13	H27	1.093339
C13	H28	1.090431
C14	C15	1.394122
C14	C16	1.393260
C15	C18	1.385625
C16	C19	1.383512
C16	H29	1.081905
C17	C22	1.530499
C18	C21	1.383813
C18	H30	1.080604
C19	C21	1.384058
C19	H31	1.080532
C20	H32	1.079374
C22	H33	1.093210
C23	H34	1.078755

Total SCF energy

	Value	Units
Total Energy	-2061.41721876	Eh
Nuclear Repulsion	2322.40678511	Eh
Electronic Energy	-4383.82400387	Eh
One Electron Energy	-7456.49956788	Eh
Two Electron Energy	3072.67556401	Eh
Potential Energy	-4117.27174566	Eh
Kinetic Energy	2055.85452690	Eh
Virial Ratio	2.00270578
Dispersion correction	-0.019059820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82566	10.58734	-0.23831
y	-5.80249	6.48182	0.67934
z	1.64221	-2.68563	-1.04342
μ [Debye]			3.22219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41721876	Eh
Final Single Point Energy	-2061.43627858
Nuclear Repulsion	2322.40678511	Eh
Dispersion correction	-0.019059820	Eh

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