triadimenol_RR_CONF14_octanol

Title:	triadimenol_RR_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205770
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF14_octanol
Cl	-5.619060	-0.093932	0.552841
O	2.677883	-0.933482	-1.545725
O	0.065976	-0.989499	-0.546386
N	1.176151	1.043727	-0.330900
N	1.163789	2.048791	0.552147
N	1.164074	2.844701	-1.537458
C	3.582639	-0.921119	0.745865
C	2.375580	-1.154493	-0.192397
C	1.117029	-0.336798	0.113899
C	4.103010	0.514808	0.726026
C	3.199831	-1.313045	2.174224
C	4.706745	-1.854635	0.281064
C	1.169316	1.535279	-1.576711
C	-1.225694	-0.708560	-0.236506
C	1.165159	3.106638	-0.214356
C	-2.177718	-1.420966	-0.962426
C	-1.636876	0.202051	0.729592
C	-3.525921	-1.235714	-0.722521
C	-2.993084	0.386778	0.969410
C	-3.929190	-0.329266	0.247516
H	2.067179	-2.197706	-0.029143
H	0.952926	-0.299737	1.193176
H	3.418408	1.215457	1.203221
H	5.046718	0.572729	1.273062
H	4.297378	0.866916	-0.288475
H	4.072602	-1.260848	2.827471
H	2.816838	-2.335448	2.225748
H	2.445472	-0.654269	2.609066
H	4.376198	-2.894771	0.215920
H	5.537356	-1.824756	0.988517
H	5.113958	-1.566071	-0.689680
H	3.202265	-1.669297	-1.875278
H	1.156547	0.923420	-2.462691
H	1.162465	4.105267	0.193904
H	-1.858661	-2.127893	-1.717507
H	-0.939620	0.788265	1.311527
H	-4.253559	-1.797882	-1.291814
H	-3.302567	1.097261	1.723795

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	C20	1.733282
O2	C8	1.404183
O2	H32	0.961772
O3	C9	1.402393
O3	C14	1.357705
N4	C9	1.451617
N4	C13	1.339297
N4	N5	1.337938
N5	C15	1.306357
N6	C15	1.348781
N6	C13	1.310021
C7	C8	1.546541
C7	C12	1.533332
C7	C11	1.529823
C7	C10	1.527438
C8	C9	1.531794
C8	H21	1.100026
C9	H22	1.092310
C10	H24	1.092331
C10	H25	1.091316
C10	H23	1.089635
C11	H27	1.092999
C11	H28	1.091847
C11	H26	1.091414
C12	H29	1.093338
C12	H31	1.091529
C12	H30	1.091466
C13	H33	1.076799
C14	C16	1.393137
C14	C17	1.389830
C15	H34	1.078862
C16	C18	1.381855
C16	H35	1.082447
C17	C19	1.389582
C17	H36	1.080954
C18	C20	1.387532
C18	H37	1.081473
C19	C20	1.382080
C19	H38	1.081509

Solvation input


CPCM Dielectric	-0.02545235Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1319.32835308	Eh
Nuclear Repulsion	1728.62854580	Eh
Electronic Energy	-3047.95689888	Eh
One Electron Energy	-5238.02072975	Eh
Two Electron Energy	2190.06383086	Eh
Potential Energy	-2634.27179144	Eh
Kinetic Energy	1314.94343836	Eh
Virial Ratio	2.00333468
Dispersion correction	-0.020186702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.69915	-39.15974	1.53941
y	-8.23967	6.24838	-1.99130
z	6.16310	-5.65975	0.50335
μ [Debye]			6.52426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32835308	Eh
Final Single Point Energy	-1319.34853979
CPCM Dielectric	-0.02545235	Eh
Nuclear Repulsion	1728.6285458	Eh
Dispersion correction	-0.020186702	Eh

Report data

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