tetraconazole_CONF489_gas

Title:	tetraconazole_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206256
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_CONF489_gas
Cl	-1.589856	1.139569	-3.185860
Cl	-5.003677	3.152158	0.391113
F	4.197594	0.712475	0.540929
F	3.069485	-0.508401	1.912808
F	5.307166	-1.741279	0.963239
F	4.563712	-1.545838	-1.081156
O	2.351811	-0.284767	-0.198525
N	-0.532188	-1.919808	0.234417
N	0.392179	-2.405962	1.071297
N	-1.659325	-2.678030	1.932660
C	0.140121	0.234438	-0.819837
C	-0.157947	-1.266389	-0.993096
C	1.238127	0.499115	0.202524
C	-1.125742	0.993900	-0.508854
C	-1.979153	1.431939	-1.523620
C	-1.540691	1.238946	0.798761
C	3.417128	-0.387228	0.612423
C	-3.166573	2.095052	-1.260979
C	-2.722462	1.897950	1.092446
C	-1.751149	-2.088294	0.768162
C	-3.529900	2.327349	0.054383
C	4.195122	-1.641653	0.211475
C	-0.329374	-2.849999	2.072459
H	0.516970	0.573192	-1.788172
H	-0.969126	-1.391296	-1.710325
H	0.711168	-1.783033	-1.394022
H	1.487122	1.564442	0.206390
H	0.928248	0.215005	1.208129
H	-0.934683	0.904456	1.629407
H	-3.798486	2.424433	-2.073369
H	-3.010250	2.069488	2.119855
H	-2.659117	-1.774289	0.276316
H	3.575702	-2.531576	0.350615
H	0.120840	-3.320386	2.932452

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	1.732072
Cl2	C21	1.722125
F3	C17	1.350402
F4	C17	1.351495
F5	C22	1.346000
F6	C22	1.347566
O7	C13	1.419719
O7	C17	1.342771
N8	C12	1.440070
N8	C20	1.341319
N8	N9	1.338345
N9	C23	1.311538
N10	C23	1.348290
N10	C20	1.308540
C11	C12	1.539917
C11	C13	1.523448
C11	C14	1.508609
C11	H24	1.092905
C12	H25	1.089968
C12	H26	1.087669
C13	H27	1.094045
C13	H28	1.089947
C14	C15	1.396402
C14	C16	1.393588
C15	C18	1.385159
C16	C19	1.384601
C16	H29	1.081250
C17	C22	1.529580
C18	C21	1.384249
C18	H30	1.080640
C19	C21	1.383443
C19	H31	1.080656
C20	H32	1.079313
C22	H33	1.093162
C23	H34	1.078677

Total SCF energy

	Value	Units
Total Energy	-2061.41544823	Eh
Nuclear Repulsion	2332.99166511	Eh
Electronic Energy	-4394.40711334	Eh
One Electron Energy	-7477.51692025	Eh
Two Electron Energy	3083.10980691	Eh
Potential Energy	-4117.27082174	Eh
Kinetic Energy	2055.85537351	Eh
Virial Ratio	2.00270451
Dispersion correction	-0.019489395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91799	9.92137	-0.99662
y	-5.99603	6.33326	0.33724
z	3.27459	-3.84847	-0.57388
μ [Debye]			3.04626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41544823	Eh
Final Single Point Energy	-2061.43493763
Nuclear Repulsion	2332.99166511	Eh
Dispersion correction	-0.019489395	Eh

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