tetraconazole_CONF309_gas

Title:	tetraconazole_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206284
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_CONF309_gas
Cl	-2.767582	0.350863	-2.658579
Cl	-2.497450	5.074944	-0.196691
F	3.127338	-1.978187	-0.004151
F	3.414686	-0.026175	-0.878175
F	2.896415	-0.864073	2.489548
F	3.169777	1.123732	1.627065
O	1.499701	-0.461561	0.183973
N	-0.649465	-2.796006	0.763416
N	-1.195251	-3.680264	-0.075641
N	0.451081	-4.636639	1.107947
C	-0.765341	-0.699581	-0.527285
C	-1.094186	-1.426888	0.782767
C	0.694893	-0.857410	-0.928373
C	-1.205317	0.743470	-0.457510
C	-2.103519	1.297740	-1.369506
C	-0.719733	1.594141	0.536403
C	2.817347	-0.669485	0.152016
C	-2.505582	2.623621	-1.298595
C	-1.103402	2.919389	0.630072
C	0.337903	-3.380960	1.457371
C	-2.001167	3.427354	-0.293369
C	3.445057	-0.183771	1.460047
C	-0.505983	-4.769398	0.167363
H	-1.330412	-1.203802	-1.313021
H	-0.629451	-0.945461	1.641796
H	-2.172264	-1.408129	0.943058
H	0.892873	-1.898425	-1.193744
H	0.910967	-0.232927	-1.798212
H	-0.006588	1.222181	1.258557
H	-3.204169	3.019739	-2.021463
H	-0.704233	3.549809	1.411789
H	0.937110	-2.858733	2.187210
H	4.527939	-0.332748	1.464614
H	-0.704221	-5.694956	-0.350021

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	1.731839
Cl2	C21	1.723426
F3	C17	1.353951
F4	C17	1.353497
F5	C22	1.350441
F6	C22	1.346565
O7	C13	1.428890
O7	C17	1.334333
N8	C12	1.439665
N8	C20	1.341134
N8	N9	1.335594
N9	C23	1.311623
N10	C23	1.348442
N10	C20	1.308295
C11	C12	1.534063
C11	C13	1.522519
C11	C14	1.510246
C11	H24	1.091295
C12	H26	1.090090
C12	H25	1.088890
C13	H27	1.092396
C13	H28	1.092377
C14	C16	1.395455
C14	C15	1.394890
C15	C18	1.387315
C16	C19	1.382844
C16	H29	1.080942
C17	C22	1.529994
C18	C21	1.382353
C18	H30	1.080496
C19	C21	1.384469
C19	H31	1.080670
C20	H32	1.079090
C22	H33	1.093091
C23	H34	1.078722

Total SCF energy

	Value	Units
Total Energy	-2061.41765967	Eh
Nuclear Repulsion	2350.61841617	Eh
Electronic Energy	-4412.03607584	Eh
One Electron Energy	-7512.85144522	Eh
Two Electron Energy	3100.81536937	Eh
Potential Energy	-4117.27271104	Eh
Kinetic Energy	2055.85505137	Eh
Virial Ratio	2.00270574
Dispersion correction	-0.019149598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98389	6.23911	0.25522
y	-12.06365	12.82239	0.75874
z	3.00160	-2.84241	0.15919
μ [Debye]			2.07459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41765967	Eh
Final Single Point Energy	-2061.43680927
Nuclear Repulsion	2350.61841617	Eh
Dispersion correction	-0.019149598	Eh

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