tetraconazole_CONF202_gas

Title:	tetraconazole_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433333
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF202_gas
Cl	-1.574229	0.921153	-3.073373
Cl	-5.160313	2.548073	0.536467
F	3.857895	1.167040	1.108287
F	3.427397	-0.884705	1.620378
F	4.557470	-1.704258	-0.783581
F	5.884289	-0.549997	0.514546
O	2.511647	-0.013974	-0.220694
N	-0.745166	-2.044744	0.129050
N	-0.241130	-2.214572	1.354895
N	-2.382136	-2.874384	1.294593
C	0.205769	0.092499	-0.705792
C	0.018318	-1.420428	-0.919782
C	1.268034	0.416209	0.338193
C	-1.118471	0.742363	-0.398374
C	-1.997484	1.135704	-1.406226
C	-1.553968	0.916304	0.913577
C	3.589619	-0.051336	0.575297
C	-3.236495	1.692891	-1.133203
C	-2.786016	1.467114	1.217402
C	-2.027362	-2.434017	0.114712
C	-3.621987	1.857178	0.185635
C	4.792069	-0.481538	-0.268143
C	-1.256389	-2.716561	2.018059
H	0.575981	0.489633	-1.654762
H	-0.518312	-1.586632	-1.853628
H	0.983898	-1.918527	-1.002194
H	1.291718	1.494380	0.516617
H	1.077826	-0.099406	1.280164
H	-0.923530	0.600966	1.734118
H	-3.890704	1.991796	-1.939662
H	-3.093755	1.582892	2.246702
H	-2.649174	-2.381712	-0.765986
H	4.974525	0.223883	-1.083105
H	-1.177276	-2.985644	3.059730

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	1.733366
Cl2	C21	1.722459
F3	C17	1.356647
F4	C17	1.346482
F5	C22	1.347500
F6	C22	1.345449
O7	C17	1.340530
O7	C13	1.429680
N8	C20	1.340062
N8	C12	1.439697
N8	N9	1.336260
N9	C23	1.312452
N10	C23	1.347449
N10	C20	1.308399
C11	H24	1.093305
C11	C13	1.524172
C11	C12	1.539441
C11	C14	1.506798
C12	H25	1.089800
C12	H26	1.089605
C13	H27	1.093091
C13	H28	1.090572
C14	C16	1.393244
C14	C15	1.393968
C15	C18	1.385694
C16	C19	1.383345
C16	H29	1.081748
C17	C22	1.530474
C18	C21	1.383809
C18	H30	1.080606
C19	C21	1.384031
C19	H31	1.080540
C20	H32	1.079359
C22	H33	1.093194
C23	H34	1.078769

Total SCF energy

	Value	Units
Total Energy	-2061.41709161	Eh
Nuclear Repulsion	2325.39427407	Eh
Electronic Energy	-4386.81136568	Eh
One Electron Energy	-7462.50397448	Eh
Two Electron Energy	3075.69260880	Eh
Potential Energy	-4117.27168389	Eh
Kinetic Energy	2055.85459229	Eh
Virial Ratio	2.00270569
Dispersion correction	-0.019161801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.45411	10.24850	-0.20561
y	-5.26940	6.07339	0.80399
z	1.65248	-2.61709	-0.96461
μ [Debye]			3.23434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41709161	Eh
Final Single Point Energy	-2061.43625341
Nuclear Repulsion	2325.39427407	Eh
Dispersion correction	-0.019161801	Eh

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