triforine_RS_CONF14_octanol

Title:	triforine_RS_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432721
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14Cl6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triforine_RS_CONF14_octanol
Cl	5.312319	0.292672	0.931387
Cl	3.613512	1.821251	-0.812534
Cl	2.966643	1.583592	1.977153
Cl	-3.589157	1.056334	-2.035678
Cl	-5.402191	0.011303	-0.083845
Cl	-3.330272	1.835005	0.724780
O	4.072536	-3.131369	0.177528
O	-3.834126	-3.312906	0.552630
N	1.396882	-0.458336	0.244129
N	-1.422359	-0.378410	0.100071
N	3.373551	-1.217966	-0.841683
N	-3.101852	-1.783218	-0.968091
C	-0.749456	-1.182769	1.110406
C	0.598701	-0.572312	1.445020
C	-0.614522	-0.306748	-1.105571
C	0.741274	0.304631	-0.793282
C	2.807260	-0.579457	0.316230
C	-2.803370	-0.719269	-0.044066
C	3.626764	0.726605	0.583904
C	-3.716999	0.499971	-0.352529
C	3.948945	-2.434894	-0.809577
C	-3.578476	-2.985301	-0.588429
H	-0.611483	-2.224715	0.783656
H	-1.352701	-1.198579	2.019581
H	-0.456937	-1.298981	-1.554315
H	-1.093007	0.321728	-1.853653
H	1.109124	-1.214116	2.164988
H	0.426894	0.396014	1.930345
H	0.603059	1.356953	-0.511216
H	1.326031	0.289354	-1.712943
H	3.031880	-1.216266	1.174651
H	-3.149427	-1.053958	0.935470
H	3.336311	-0.753230	-1.736092
H	-2.916042	-1.653321	-1.951484
H	4.307216	-2.739888	-1.802342
H	-3.714463	-3.658499	-1.446094

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	C19	1.774863
Cl2	C19	1.774391
Cl3	C19	1.763896
Cl4	C20	1.777322
Cl5	C20	1.775066
Cl6	C20	1.758542
O7	C21	1.214384
O8	C22	1.214371
N9	C14	1.446452
N9	C16	1.445047
N9	C17	1.417404
N10	C18	1.429738
N10	C15	1.453034
N10	C13	1.456217
N11	C21	1.346485
N11	H33	1.008630
N11	C17	1.438451
N12	C22	1.347708
N12	H34	1.009188
N12	C18	1.440452
C13	H23	1.100661
C13	H24	1.091217
C13	C14	1.517284
C14	H28	1.096683
C14	H27	1.091237
C15	H26	1.087914
C15	H25	1.100332
C15	C16	1.519701
C16	H30	1.089931
C16	H29	1.098201
C17	H31	1.092184
C17	C19	1.564939
C18	H32	1.091450
C18	C20	1.554482
C21	H35	1.098618
C22	H36	1.098762

Solvation input


CPCM Dielectric	-0.03895649Eh
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	-3520.31024585	Eh
Nuclear Repulsion	2988.38819500	Eh
Electronic Energy	-6508.69844085	Eh
One Electron Energy	-10799.66376636	Eh
Two Electron Energy	4290.96532551	Eh
Potential Energy	-7033.42090732	Eh
Kinetic Energy	3513.11066148	Eh
Virial Ratio	2.00204935
Dispersion correction	-0.024451130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42190	-1.21094	0.21096
y	-22.42565	23.34026	0.91462
z	-4.39083	1.61432	-2.77651
μ [Debye]			7.44971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.31024585	Eh
Final Single Point Energy	-3520.33469698
CPCM Dielectric	-0.03895649	Eh
Nuclear Repulsion	2988.388195	Eh
Dispersion correction	-0.024451130	Eh

Report data

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