tetraconazole_CONF75_gas

Title:	tetraconazole_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206232
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_CONF75_gas
Cl	-1.117360	0.886898	-2.890953
Cl	-4.949752	2.734896	0.337886
F	3.254229	0.865621	-0.873447
F	3.811725	0.912327	1.210755
F	5.008059	-1.564370	0.952620
F	5.753696	-0.058719	-0.443791
O	2.451419	-0.705003	0.498021
N	-0.996822	-2.309708	0.261873
N	-0.622694	-2.600789	1.511518
N	-2.808741	-3.011672	1.236915
C	0.241578	-0.251287	-0.378180
C	-0.081436	-1.724361	-0.682884
C	1.199852	-0.079165	0.799560
C	-1.035306	0.528593	-0.195928
C	-1.727994	1.068280	-1.279054
C	-1.618078	0.687313	1.059724
C	3.500253	0.072070	0.202775
C	-2.925332	1.749131	-1.128471
C	-2.813521	1.359961	1.241165
C	-2.307414	-2.551368	0.119667
C	-3.460540	1.892270	0.139645
C	4.694345	-0.826525	-0.127778
C	-1.740162	-3.019715	2.057578
H	0.754576	0.134529	-1.261631
H	-0.545839	-1.790538	-1.666860
H	0.829584	-2.321807	-0.708710
H	1.322151	0.982772	1.022503
H	0.836440	-0.575734	1.696715
H	-1.137565	0.263844	1.931556
H	-3.432264	2.159340	-1.990144
H	-3.239419	1.460113	2.229169
H	-2.841250	-2.382927	-0.803299
H	4.466865	-1.490969	-0.965445
H	-1.781820	-3.351619	3.083207

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	1.733203
Cl2	C21	1.722519
F3	C17	1.359597
F4	C17	1.348729
F5	C22	1.345396
F6	C22	1.345962
O7	C13	1.431439
O7	C17	1.338307
N8	C12	1.439836
N8	C20	1.340251
N8	N9	1.336530
N9	C23	1.312408
N10	C23	1.347373
N10	C20	1.308225
C11	C12	1.538548
C11	C13	1.528066
C11	C14	1.507270
C11	H24	1.092020
C12	H25	1.090073
C12	H26	1.089755
C13	H27	1.091957
C13	H28	1.087904
C14	C15	1.394360
C14	C16	1.393369
C15	C18	1.385587
C16	C19	1.383640
C16	H29	1.081809
C17	C22	1.530553
C18	C21	1.383855
C18	H30	1.080616
C19	C21	1.383955
C19	H31	1.080542
C20	H32	1.079453
C22	H33	1.093123
C23	H34	1.078800

Total SCF energy

	Value	Units
Total Energy	-2061.41564367	Eh
Nuclear Repulsion	2326.30713375	Eh
Electronic Energy	-4387.72277742	Eh
One Electron Energy	-7464.13180482	Eh
Two Electron Energy	3076.40902740	Eh
Potential Energy	-4117.26975678	Eh
Kinetic Energy	2055.85411311	Eh
Virial Ratio	2.00270522
Dispersion correction	-0.019237374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.82594	12.45786	-0.36808
y	-11.42708	11.41963	-0.00745
z	5.07256	-5.81139	-0.73883
μ [Debye]			2.09819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41564367	Eh
Final Single Point Energy	-2061.43488104
Nuclear Repulsion	2326.30713375	Eh
Dispersion correction	-0.019237374	Eh

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