tetraconazole_CONF47_gas

Title:	tetraconazole_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433308
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_CONF47_gas
Cl	-0.887949	0.980612	-2.844144
Cl	-4.905699	2.852252	0.135972
F	3.334474	0.957411	-0.589901
F	3.934252	0.946746	1.481710
F	5.799930	-0.129307	-0.169028
F	4.350755	-1.591449	-0.902813
O	2.472621	-0.583514	0.783689
N	-0.900724	-2.182668	0.366335
N	-0.580351	-2.449553	1.636172
N	-2.743483	-2.904744	1.266643
C	0.333915	-0.113096	-0.244253
C	0.046974	-1.594045	-0.544403
C	1.224740	0.085253	0.981805
C	-0.957631	0.657387	-0.144301
C	-1.590406	1.178970	-1.272382
C	-1.613645	0.827556	1.073253
C	3.552870	0.138167	0.463648
C	-2.797216	1.855729	-1.199439
C	-2.820359	1.496662	1.177261
C	-2.198173	-2.451687	0.166819
C	-3.404490	2.013075	0.034015
C	4.697056	-0.829088	0.153953
C	-1.714360	-2.882521	2.135589
H	0.891496	0.263267	-1.104234
H	-0.372009	-1.678843	-1.547059
H	0.968751	-2.174720	-0.525003
H	1.360891	1.152297	1.173116
H	0.798117	-0.368248	1.873748
H	-1.183598	0.417189	1.977097
H	-3.255717	2.251928	-2.094127
H	-3.302738	1.607028	2.137819
H	-2.690899	-2.306441	-0.782483
H	4.912763	-1.474019	1.009278
H	-1.798123	-3.200083	3.163197

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	1.732982
Cl2	C21	1.722859
F3	C17	1.352340
F4	C17	1.354881
F5	C22	1.345489
F6	C22	1.348285
O7	C17	1.337979
O7	C13	1.429583
N8	N9	1.336545
N8	C20	1.339982
N8	C12	1.440157
N9	C23	1.312576
N10	C23	1.347091
N10	C20	1.308525
C11	H24	1.091839
C11	C13	1.528440
C11	C12	1.538062
C11	C14	1.507224
C12	H26	1.089602
C12	H25	1.089980
C13	H27	1.092575
C13	H28	1.087765
C14	C16	1.393467
C14	C15	1.394640
C15	C18	1.385537
C16	C19	1.383719
C16	H29	1.081793
C17	C22	1.529920
C18	C21	1.383817
C18	H30	1.080585
C19	C21	1.383800
C19	H31	1.080528
C20	H32	1.079375
C22	H33	1.092724
C23	H34	1.078814

Total SCF energy

	Value	Units
Total Energy	-2061.41671991	Eh
Nuclear Repulsion	2335.87828989	Eh
Electronic Energy	-4397.29500980	Eh
One Electron Energy	-7483.40459778	Eh
Two Electron Energy	3086.10958798	Eh
Potential Energy	-4117.27264498	Eh
Kinetic Energy	2055.85592507	Eh
Virial Ratio	2.00270486
Dispersion correction	-0.019359598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.95649	11.87373	-0.08276
y	-10.78465	10.81972	0.03507
z	8.81140	-8.74053	0.07087
μ [Debye]			0.29095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41671991	Eh
Final Single Point Energy	-2061.43607951
Nuclear Repulsion	2335.87828989	Eh
Dispersion correction	-0.019359598	Eh

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