tetraconazole_CONF20_gas

Title:	tetraconazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206317
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_CONF20_gas
Cl	-0.941089	0.659569	-2.892890
Cl	-3.098221	3.386669	1.161516
F	3.875173	-1.000664	-0.679006
F	2.463947	0.547831	-1.193842
F	2.997989	1.821067	1.212263
F	4.741996	1.498163	-0.063592
O	2.106758	-0.678814	0.645007
N	-1.639608	-2.797577	0.003786
N	-1.184843	-3.485863	1.056225
N	-3.321912	-2.893125	1.377029
C	0.178029	-1.282147	-0.791277
C	-0.778546	-2.449453	-1.095762
C	1.295021	-1.739929	0.148215
C	-0.600111	-0.089986	-0.300196
C	-1.158989	0.832990	-1.181470
C	-0.860627	0.100806	1.054374
C	3.018188	-0.095919	-0.142908
C	-1.922849	1.904886	-0.747274
C	-1.624630	1.156126	1.517803
C	-2.914876	-2.444314	0.217684
C	-2.148385	2.059231	0.608575
C	3.825349	0.886638	0.709443
C	-2.227997	-3.520784	1.851385
H	0.628496	-1.035487	-1.753663
H	-1.413660	-2.171667	-1.936796
H	-0.220092	-3.339277	-1.391133
H	0.894216	-2.218643	1.039012
H	1.903185	-2.491736	-0.362494
H	-0.464490	-0.595888	1.780815
H	-2.333815	2.606691	-1.458693
H	-1.810457	1.273077	2.575716
H	-3.494059	-1.870134	-0.489325
H	4.330433	0.370714	1.530106
H	-2.198701	-4.022797	2.805727

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	1.733930
Cl2	C21	1.723376
F3	C17	1.356609
F4	C17	1.351318
F5	C22	1.345552
F6	C22	1.346027
O7	C13	1.425372
O7	C17	1.338388
N8	C12	1.439314
N8	C20	1.340468
N8	N9	1.337227
N9	C23	1.312124
N10	C23	1.347449
N10	C20	1.308125
C11	C12	1.539594
C11	C13	1.529667
C11	C14	1.505958
C11	H24	1.090848
C12	H26	1.091284
C12	H25	1.089896
C13	H28	1.093573
C13	H27	1.087810
C14	C15	1.393152
C14	C16	1.392527
C15	C18	1.385990
C16	C19	1.382811
C16	H29	1.081676
C17	C22	1.530826
C18	C21	1.383118
C18	H30	1.080528
C19	C21	1.384418
C19	H31	1.080458
C20	H32	1.079350
C22	H33	1.093058
C23	H34	1.078723

Total SCF energy

	Value	Units
Total Energy	-2061.41446784	Eh
Nuclear Repulsion	2397.83192812	Eh
Electronic Energy	-4459.24639596	Eh
One Electron Energy	-7607.63434780	Eh
Two Electron Energy	3148.38795184	Eh
Potential Energy	-4117.27476177	Eh
Kinetic Energy	2055.86029393	Eh
Virial Ratio	2.00270163
Dispersion correction	-0.020125186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50984	11.71413	0.20429
y	-20.68756	19.89778	-0.78978
z	5.27762	-5.50772	-0.23009
μ [Debye]			2.15444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41446784	Eh
Final Single Point Energy	-2061.43459303
Nuclear Repulsion	2397.83192812	Eh
Dispersion correction	-0.020125186	Eh

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