triadimenol_RR_CONF8_octanol

Title:	triadimenol_RR_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466014
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF8_octanol
Cl	-5.698382	-0.129877	0.279065
O	2.641413	-0.574280	-1.749286
O	0.021970	-0.672035	-0.867109
N	1.223842	1.023398	0.164410
N	1.274617	1.613532	1.370231
N	1.492509	3.077256	-0.220294
C	3.533916	-1.184705	0.403503
C	2.292089	-1.136498	-0.511478
C	1.043468	-0.429355	0.043655
C	4.505294	-2.191216	-0.225483
C	4.256099	0.158331	0.539177
C	3.142881	-1.698545	1.790230
C	1.350929	1.899207	-0.809297
C	-1.287809	-0.507149	-0.517675
C	1.444199	2.870547	1.118933
C	-2.207625	-0.894415	-1.486558
C	-1.727854	0.002611	0.695961
C	-3.563474	-0.780737	-1.243793
C	-3.091603	0.115947	0.937511
C	-4.000823	-0.274607	-0.027723
H	1.961310	-2.177645	-0.629041
H	0.805203	-0.784963	1.047940
H	4.044337	-3.174164	-0.343133
H	4.858812	-1.868473	-1.204888
H	5.381825	-2.315178	0.411852
H	4.500743	0.604437	-0.425760
H	5.200482	0.004926	1.065512
H	3.698367	0.888829	1.124901
H	2.574346	-2.630148	1.733833
H	2.552614	-0.977469	2.359273
H	4.039631	-1.902482	2.377782
H	2.101155	-0.961810	-2.445877
H	1.325636	1.713491	-1.869649
H	1.530747	3.651646	1.855722
H	-1.859741	-1.291375	-2.431891
H	-1.050665	0.315165	1.478955
H	-4.271462	-1.088384	-2.001630
H	-3.428958	0.511357	1.886145
H	1.597406	3.967362	-0.695488

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731119
O2	C8	1.403668
O2	H32	0.962963
O3	C14	1.365581
O3	C9	1.389907
N4	C13	1.315788
N4	N5	1.343444
N4	C9	1.468880
N5	C15	1.293057
N6	H39	1.014446
N6	C13	1.324677
N6	C15	1.355947
C7	C8	1.543259
C7	C12	1.529690
C7	C10	1.533709
C7	C11	1.530915
C8	H21	1.098737
C8	C9	1.538596
C9	H22	1.091703
C10	H24	1.090125
C10	H23	1.092021
C10	H25	1.090811
C11	H28	1.089846
C11	H27	1.091980
C11	H26	1.090855
C12	H31	1.091315
C12	H29	1.092839
C12	H30	1.091868
C13	H33	1.076790
C14	C16	1.390960
C14	C17	1.387951
C15	H34	1.077248
C16	H35	1.082707
C16	C18	1.382094
C17	C19	1.389605
C17	H36	1.081367
C18	H37	1.081763
C18	C20	1.387901
C19	H38	1.081695
C19	C20	1.382349

Solvation input


CPCM Dielectric	-0.10433791Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.77825083	Eh
Nuclear Repulsion	1749.05468305	Eh
Electronic Energy	-3068.83293388	Eh
One Electron Energy	-5257.82721844	Eh
Two Electron Energy	2188.99428455	Eh
Potential Energy	-2635.03137320	Eh
Kinetic Energy	1315.25312237	Eh
Virial Ratio	2.00344050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.03551	-37.87093	3.16458
y	-6.82214	10.40870	3.58656
z	2.78197	-3.60417	-0.82220
μ [Debye]			12.33597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77825083	Eh
Dispersion correction	-0.02097424	Eh
Final Single Point Energy	-1319.79922507	Eh
CPCM Dielectric	-0.10433791	Eh
Nuclear Repulsion	1749.05468305	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License