tebuconazole_CONF51_gas

Title:	tebuconazole_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433673
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF51_gas
Cl	5.353046	2.345786	0.124841
O	-2.634013	-0.766364	1.791473
N	-1.172373	-2.477432	-0.158615
N	-0.853289	-2.851535	1.084028
N	0.652279	-3.644882	-0.365282
C	-2.383082	-0.384107	0.458488
C	-3.614490	0.496400	0.055723
C	-1.019743	0.349541	0.426633
C	-2.338699	-1.657260	-0.418778
C	-3.815664	1.616117	1.084826
C	-3.464054	1.151529	-1.320654
C	-4.894982	-0.353142	0.035514
C	-0.319213	0.617763	-0.912940
C	1.104013	1.048619	-0.686402
C	-0.263824	-2.964040	-1.010426
C	1.436279	2.395775	-0.599749
C	2.117245	0.110044	-0.512594
C	0.248000	-3.545734	0.913829
C	2.736971	2.804665	-0.349539
C	3.423199	0.499586	-0.264155
C	3.725669	1.849526	-0.183110
H	-0.329046	-0.240699	1.035178
H	-1.117813	1.292964	0.967615
H	-3.224959	-2.261884	-0.227920
H	-2.324355	-1.420203	-1.482245
H	-4.020695	1.227440	2.079699
H	-4.664007	2.235178	0.786366
H	-2.951013	2.277201	1.152770
H	-4.420687	1.580285	-1.623846
H	-3.170807	0.453281	-2.106873
H	-2.745053	1.969405	-1.313949
H	-5.765346	0.299877	-0.046796
H	-4.937295	-1.030554	-0.819882
H	-5.009456	-0.939781	0.945976
H	-0.835655	1.387185	-1.484171
H	-0.319405	-0.273372	-1.544001
H	-2.004676	-1.459670	2.035713
H	-0.307882	-2.803326	-2.077051
H	0.666384	3.146810	-0.732714
H	1.891614	-0.948744	-0.574291
H	0.773308	-3.993015	1.742710
H	2.979505	3.856535	-0.287443
H	4.200147	-0.241574	-0.137229

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	C21	1.729007
O2	C6	1.409232
O2	H37	0.967673
N3	C9	1.449373
N3	C15	1.337098
N3	N4	1.336387
N4	C18	1.312904
N5	C15	1.311107
N5	C18	1.345138
C6	C8	1.548531
C6	C9	1.546766
C6	C7	1.566486
C7	C11	1.531744
C7	C10	1.534044
C7	C12	1.536812
C8	C13	1.535298
C8	H22	1.093514
C8	H23	1.091937
C9	H25	1.089662
C9	H24	1.089704
C10	H27	1.091788
C10	H28	1.090536
C10	H26	1.087603
C11	H31	1.089003
C11	H30	1.091643
C11	H29	1.091285
C12	H32	1.091211
C12	H34	1.089124
C12	H33	1.091961
C13	H35	1.088590
C13	C14	1.504170
C13	H36	1.091952
C14	C17	1.392039
C14	C16	1.390230
C15	H38	1.079564
C16	C19	1.386216
C16	H39	1.083730
C17	C20	1.385273
C17	H40	1.084319
C18	H41	1.078449
C19	C21	1.384743
C19	H42	1.081254
C20	C21	1.385783
C20	H43	1.081238

Total SCF energy

	Value	Units
Total Energy	-1322.71221617	Eh
Nuclear Repulsion	1851.19178507	Eh
Electronic Energy	-3173.90400124	Eh
One Electron Energy	-5483.60667409	Eh
Two Electron Energy	2309.70267285	Eh
Potential Energy	-2640.89448379	Eh
Kinetic Energy	1318.18226762	Eh
Virial Ratio	2.00343651
Dispersion correction	-0.024482072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.69971	41.50473	-1.19498
y	0.78655	-0.66600	0.12055
z	-3.47991	2.62139	-0.85851
μ [Debye]			3.75253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71221617	Eh
Final Single Point Energy	-1322.73669824
Nuclear Repulsion	1851.19178507	Eh
Dispersion correction	-0.024482072	Eh

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