triadimenol_RR_CONF14_octanol

Title:	triadimenol_RR_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466009
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_CONF14_octanol
Cl	-5.570223	-0.032994	0.443966
O	2.896389	-0.296719	-1.564503
O	0.065742	-0.623039	-1.053306
N	1.187460	1.132808	-0.048328
N	1.090248	1.789797	1.119342
N	1.349420	3.178595	-0.530908
C	3.329628	-1.344030	0.627916
C	2.335843	-1.048789	-0.517902
C	1.045247	-0.331716	-0.103537
C	4.550525	-2.033242	0.010757
C	3.790796	-0.090185	1.368673
C	2.684290	-2.319155	1.615387
C	1.334797	1.963896	-1.058666
C	-1.242799	-0.468786	-0.663953
C	1.200169	3.039749	0.810275
C	-2.037933	0.437191	-1.347398
C	-1.774774	-1.242132	0.359027
C	-3.377215	0.571128	-1.010779
C	-3.108676	-1.104044	0.704371
C	-3.900569	-0.197078	0.016374
H	1.994521	-2.026796	-0.883822
H	0.744390	-0.614711	0.906571
H	4.268139	-2.906630	-0.582903
H	5.130916	-1.363541	-0.626022
H	5.220127	-2.380648	0.799205
H	4.604172	-0.344071	2.051337
H	2.999450	0.350092	1.976494
H	4.169963	0.676854	0.690258
H	1.817492	-1.897885	2.129223
H	3.400940	-2.600423	2.389090
H	2.361961	-3.238322	1.119831
H	3.402579	-0.879076	-2.140101
H	1.405318	1.722968	-2.105480
H	1.171276	3.865235	1.501789
H	-1.623867	1.029776	-2.153276
H	-1.162132	-1.966150	0.882463
H	-3.999165	1.274630	-1.547560
H	-3.523310	-1.710162	1.498373
H	1.439654	4.047283	-1.047344

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	1.731330
O2	C8	1.405416
O2	H32	0.962643
O3	C9	1.395120
O3	C14	1.373925
N4	N5	1.343331
N4	C13	1.316510
N4	C9	1.472448
N5	C15	1.292279
N6	H39	1.014627
N6	C15	1.356586
N6	C13	1.324476
C7	C8	1.545210
C7	C11	1.527588
C7	C10	1.531825
C7	C12	1.530500
C8	H21	1.098588
C8	C9	1.533470
C9	H22	1.091292
C10	H25	1.091196
C10	H24	1.091256
C10	H23	1.093152
C11	H28	1.091954
C11	H27	1.090651
C11	H26	1.091819
C12	H30	1.091474
C12	H29	1.092170
C12	H31	1.092859
C13	H33	1.076494
C14	C17	1.388362
C14	C16	1.385687
C15	H34	1.077243
C16	C18	1.387418
C16	H35	1.082611
C17	H36	1.083290
C17	C19	1.384783
C18	H37	1.081606
C18	C20	1.385310
C19	H38	1.081545
C19	C20	1.386731

Solvation input


CPCM Dielectric	-0.10268375Eh
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	-1319.77553127	Eh
Nuclear Repulsion	1751.02521833	Eh
Electronic Energy	-3070.80074960	Eh
One Electron Energy	-5262.29683488	Eh
Two Electron Energy	2191.49608528	Eh
Potential Energy	-2635.04213644	Eh
Kinetic Energy	1315.26660517	Eh
Virial Ratio	2.00342815

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.67185	-36.12387	3.54798
y	-8.92746	12.31782	3.39036
z	4.14584	-5.37269	-1.22684
μ [Debye]			12.85754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77553127	Eh
Dispersion correction	-0.02090526	Eh
Final Single Point Energy	-1319.79643653	Eh
CPCM Dielectric	-0.10268375	Eh
Nuclear Repulsion	1751.02521833	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License