tetraconazole_CONF46_gas

Title:	tetraconazole_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206260
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_CONF46_gas
Cl	-1.617752	0.927118	-2.955106
Cl	-3.077001	3.344355	1.580353
F	2.881511	-0.431197	1.637165
F	4.077626	-1.286615	0.058383
F	3.219675	2.076247	0.563323
F	4.431924	1.217183	-1.040349
O	2.180288	-0.238756	-0.475130
N	-1.465852	-2.663539	-0.237126
N	-0.766252	-3.401988	0.630104
N	-2.814210	-2.981723	1.437381
C	0.063502	-0.972241	-1.229379
C	-0.869316	-2.173646	-1.451722
C	1.350809	-1.398168	-0.540492
C	-0.679631	0.136509	-0.526607
C	-1.486328	1.030273	-1.228114
C	-0.655303	0.272255	0.858648
C	3.236253	-0.259997	0.337121
C	-2.223595	2.019506	-0.596865
C	-1.384173	1.245302	1.518304
C	-2.682983	-2.413781	0.266194
C	-2.164345	2.119593	0.781535
C	4.021585	1.048242	0.230407
C	-1.615062	-3.570445	1.616382
H	0.343180	-0.626747	-2.228374
H	-1.674955	-1.882075	-2.125048
H	-0.330931	-2.995936	-1.925090
H	1.169694	-1.823577	0.447259
H	1.836038	-2.172110	-1.141801
H	-0.054684	-0.400643	1.455192
H	-2.832540	2.699930	-1.174609
H	-1.343972	1.321344	2.595377
H	-3.425542	-1.824585	-0.250099
H	4.891362	1.037936	0.893236
H	-1.360797	-4.145949	2.492626

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	1.735055
Cl2	C21	1.723686
F3	C17	1.358406
F4	C17	1.356299
F5	C22	1.345618
F6	C22	1.346009
O7	C13	1.427075
O7	C17	1.332391
N8	C12	1.439130
N8	C20	1.340566
N8	N9	1.336725
N9	C23	1.312098
N10	C23	1.347810
N10	C20	1.308227
C11	C12	1.537192
C11	C13	1.520901
C11	C14	1.508463
C11	H24	1.093424
C12	H26	1.090915
C12	H25	1.089695
C13	H28	1.093621
C13	H27	1.090609
C14	C15	1.393444
C14	C16	1.392103
C15	C18	1.385864
C16	C19	1.383191
C16	H29	1.081388
C17	C22	1.529583
C18	C21	1.383298
C18	H30	1.080546
C19	C21	1.384154
C19	H31	1.080502
C20	H32	1.079400
C22	H33	1.093600
C23	H34	1.078730

Total SCF energy

	Value	Units
Total Energy	-2061.41704911	Eh
Nuclear Repulsion	2374.42487128	Eh
Electronic Energy	-4435.84192039	Eh
One Electron Energy	-7560.81574772	Eh
Two Electron Energy	3124.97382734	Eh
Potential Energy	-4117.27675162	Eh
Kinetic Energy	2055.85970252	Eh
Virial Ratio	2.00270317
Dispersion correction	-0.019559422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96402	10.18947	0.22544
y	-17.44247	17.15548	-0.28699
z	-0.09647	-0.50410	-0.60057
μ [Debye]			1.78627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41704911	Eh
Final Single Point Energy	-2061.43660853
Nuclear Repulsion	2374.42487128	Eh
Dispersion correction	-0.019559422	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License