tetraconazole_CONF91_gas

Title:	tetraconazole_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206217
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_CONF91_gas
Cl	-1.081000	0.804641	-2.857247
Cl	-3.353187	3.442118	1.194461
F	4.090739	-1.282232	0.243896
F	3.166841	-0.299574	-1.438814
F	4.086686	1.089546	1.649232
F	3.148770	2.081842	-0.057723
O	2.069001	-0.376941	0.508700
N	-1.615155	-2.701527	-0.018111
N	-1.116176	-3.413419	0.997462
N	-3.275113	-2.937741	1.364689
C	0.126613	-1.081705	-0.758548
C	-0.781834	-2.271379	-1.109731
C	1.244982	-1.500322	0.189901
C	-0.706179	0.073924	-0.263265
C	-1.308794	0.968984	-1.145258
C	-0.973975	0.256587	1.090712
C	3.255793	-0.262433	-0.081397
C	-2.118570	2.007168	-0.712937
C	-1.782620	1.278968	1.553196
C	-2.903071	-2.419060	0.222740
C	-2.347751	2.155655	0.643131
C	3.931331	1.052009	0.312941
C	-2.146930	-3.532208	1.800591
H	0.598579	-0.792402	-1.699926
H	-1.435999	-1.986542	-1.933686
H	-0.189093	-3.123578	-1.445821
H	0.868739	-1.887763	1.134540
H	1.819364	-2.310405	-0.266390
H	-0.545225	-0.418265	1.819131
H	-2.562017	2.687515	-1.425701
H	-1.970145	1.390773	2.611399
H	-3.516773	-1.842596	-0.452585
H	4.908866	1.148097	-0.167987
H	-2.083434	-4.075307	2.730456

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	1.734879
Cl2	C21	1.723326
F3	C17	1.357549
F4	C17	1.360835
F5	C22	1.345815
F6	C22	1.345492
O7	C13	1.429204
O7	C17	1.330339
N8	C12	1.439127
N8	C20	1.340345
N8	N9	1.336847
N9	C23	1.312090
N10	C23	1.347664
N10	C20	1.308240
C11	C12	1.537508
C11	C13	1.524974
C11	C14	1.508087
C11	H24	1.092081
C12	H26	1.091119
C12	H25	1.089938
C13	H28	1.092863
C13	H27	1.088123
C14	C15	1.393624
C14	C16	1.392241
C15	C18	1.385808
C16	C19	1.383135
C16	H29	1.081594
C17	C22	1.529579
C18	C21	1.383291
C18	H30	1.080532
C19	C21	1.384258
C19	H31	1.080490
C20	H32	1.079354
C22	H33	1.093663
C23	H34	1.078720

Total SCF energy

	Value	Units
Total Energy	-2061.41564833	Eh
Nuclear Repulsion	2373.10080169	Eh
Electronic Energy	-4434.51645002	Eh
One Electron Energy	-7558.16540426	Eh
Two Electron Energy	3123.64895425	Eh
Potential Energy	-4117.27594086	Eh
Kinetic Energy	2055.86029253	Eh
Virial Ratio	2.00270220
Dispersion correction	-0.019516871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.17018	11.52780	0.35761
y	-17.71698	17.41663	-0.30035
z	2.61113	-3.44421	-0.83307
μ [Debye]			2.42753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41564833	Eh
Final Single Point Energy	-2061.4351652
Nuclear Repulsion	2373.10080169	Eh
Dispersion correction	-0.019516871	Eh

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