tetraconazole_CONF98_gas

Title:	tetraconazole_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433290
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF98_gas
Cl	-1.688901	0.796348	-3.048888
Cl	-3.019738	3.449098	1.393266
F	2.832543	-0.379606	1.518323
F	4.052085	-1.288130	-0.013693
F	5.027637	1.088801	0.807052
F	3.139667	2.080846	0.332112
O	2.146833	-0.292173	-0.605398
N	-1.515055	-2.668730	-0.157116
N	-0.792335	-3.357381	0.732050
N	-2.824121	-2.904072	1.561504
C	0.002742	-1.041962	-1.267597
C	-0.946319	-2.242876	-1.408313
C	1.303300	-1.444020	-0.588726
C	-0.712528	0.108540	-0.604062
C	-1.520689	0.980012	-1.331347
C	-0.659182	0.308576	0.772527
C	3.198123	-0.262199	0.222284
C	-2.231139	2.008859	-0.733937
C	-1.360027	1.323323	1.398860
C	-2.722189	-2.398563	0.359396
C	-2.142145	2.173784	0.636714
C	3.946642	1.054742	0.005242
C	-1.617442	-3.475704	1.745218
H	0.260138	-0.750327	-2.289583
H	-1.767045	-1.974135	-2.072961
H	-0.429016	-3.092061	-1.857291
H	1.143234	-1.814663	0.423777
H	1.767293	-2.254092	-1.158566
H	-0.057173	-0.344525	1.389144
H	-2.842606	2.669867	-1.331183
H	-1.295598	1.449915	2.469942
H	-3.479693	-1.841527	-0.170566
H	4.264145	1.161130	-1.035192
H	-1.341047	-4.002764	2.644835

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	1.735504
Cl2	C21	1.723069
F3	C17	1.351721
F4	C17	1.355533
F5	C22	1.346332
F6	C22	1.345712
O7	C17	1.338345
O7	C13	1.427788
N8	N9	1.336855
N8	C12	1.438856
N8	C20	1.340503
N9	C23	1.311988
N10	C23	1.347809
N10	C20	1.308049
C11	C14	1.508491
C11	C13	1.521173
C11	H24	1.093508
C11	C12	1.537112
C12	H25	1.089757
C12	H26	1.091008
C13	H27	1.090027
C13	H28	1.093720
C14	C16	1.392069
C14	C15	1.393388
C15	C18	1.385700
C16	H29	1.081283
C16	C19	1.383180
C17	C22	1.530268
C18	C21	1.383403
C18	H30	1.080521
C19	C21	1.384146
C19	H31	1.080460
C20	H32	1.079334
C22	H33	1.092991
C23	H34	1.078655

Total SCF energy

	Value	Units
Total Energy	-2061.41706689	Eh
Nuclear Repulsion	2370.05327066	Eh
Electronic Energy	-4431.47033755	Eh
One Electron Energy	-7551.93683101	Eh
Two Electron Energy	3120.46649346	Eh
Potential Energy	-4117.27596444	Eh
Kinetic Energy	2055.85889755	Eh
Virial Ratio	2.00270358
Dispersion correction	-0.019541747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29520	11.17851	-0.11670
y	-17.30635	17.01146	-0.29488
z	-3.01925	1.59548	-1.42377
μ [Debye]			3.70762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41706689	Eh
Final Single Point Energy	-2061.43660864
Nuclear Repulsion	2370.05327066	Eh
Dispersion correction	-0.019541747	Eh

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