tetraconazole_CONF32_gas

Title:	tetraconazole_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206282
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_CONF32_gas
Cl	-0.960746	0.814445	-2.956133
Cl	-5.025160	2.679850	-0.037906
F	3.268724	0.962268	-0.929509
F	3.937139	1.296719	1.092858
F	4.374194	-1.550427	-0.906673
F	5.078039	-1.220165	1.136173
O	2.510371	-0.372698	0.701327
N	-0.764999	-2.149849	0.537900
N	-0.378182	-2.288270	1.809534
N	-2.524364	-2.891567	1.578215
C	0.330519	-0.083628	-0.310797
C	0.112520	-1.598227	-0.461695
C	1.246355	0.276701	0.859048
C	-0.993134	0.633694	-0.241278
C	-1.655034	1.069582	-1.388924
C	-1.648292	0.837830	0.971915
C	3.547854	0.320057	0.237166
C	-2.888095	1.699975	-1.339565
C	-2.881046	1.461073	1.052325
C	-2.051528	-2.505831	0.420673
C	-3.493037	1.895252	-0.110525
C	4.736895	-0.609551	-0.011958
C	-1.463403	-2.738480	2.394561
H	0.842237	0.232620	-1.221247
H	-0.338288	-1.796078	-1.434479
H	1.065162	-2.126096	-0.428364
H	1.351929	1.362024	0.927078
H	0.860586	-0.087237	1.808568
H	-1.196460	0.489758	1.891227
H	-3.368442	2.031194	-2.249074
H	-3.362124	1.598628	2.010020
H	-2.590048	-2.468918	-0.513974
H	5.596631	-0.055547	-0.398854
H	-1.485828	-2.971063	3.447759

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	1.732996
Cl2	C21	1.722866
F3	C17	1.360691
F4	C17	1.355589
F5	C22	1.348078
F6	C22	1.344408
O7	C13	1.429801
O7	C17	1.331062
N8	C12	1.439971
N8	C20	1.340008
N8	N9	1.336354
N9	C23	1.312498
N10	C23	1.347403
N10	C20	1.308537
C11	C12	1.537629
C11	C13	1.528767
C11	C14	1.507130
C11	H24	1.091232
C12	H25	1.090267
C12	H26	1.089625
C13	H27	1.092566
C13	H28	1.087592
C14	C15	1.394705
C14	C16	1.393822
C15	C18	1.385738
C16	C19	1.383684
C16	H29	1.081869
C17	C22	1.529723
C18	C21	1.383701
C18	H30	1.080577
C19	C21	1.383931
C19	H31	1.080526
C20	H32	1.079320
C22	H33	1.093506
C23	H34	1.078807

Total SCF energy

	Value	Units
Total Energy	-2061.41609410	Eh
Nuclear Repulsion	2340.95591175	Eh
Electronic Energy	-4402.37200585	Eh
One Electron Energy	-7493.70248223	Eh
Two Electron Energy	3091.33047638	Eh
Potential Energy	-4117.27342072	Eh
Kinetic Energy	2055.85732661	Eh
Virial Ratio	2.00270387
Dispersion correction	-0.019400185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.89998	10.13236	0.23237
y	-7.92068	8.51065	0.58997
z	7.32770	-7.89785	-0.57015
μ [Debye]			2.16744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4160941	Eh
Final Single Point Energy	-2061.43549429
Nuclear Repulsion	2340.95591175	Eh
Dispersion correction	-0.019400185	Eh

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