triforine_RS_CONF6_octanol

Title:	triforine_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213140
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C10H14Cl6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triforine_RS_CONF6_octanol
Cl	4.051737	1.665072	1.553277
Cl	5.131962	-0.629820	0.198738
Cl	3.916375	1.496335	-1.319687
Cl	-3.683773	1.129332	1.864452
Cl	-3.847244	1.430539	-0.991520
Cl	-5.321328	-0.665662	0.331466
O	2.075993	-2.960830	0.606074
O	-1.540351	-3.263029	-0.291194
N	1.396893	0.797776	0.467051
N	-1.367229	0.024812	0.302869
N	2.327065	-1.125571	-0.719458
N	-2.765597	-1.485044	-1.002411
C	-0.590272	0.181239	-0.914175
C	0.575863	1.135781	-0.682456
C	-0.551403	-0.364832	1.444726
C	0.563064	0.644832	1.646625
C	2.458004	-0.152275	0.330116
C	-2.602040	-0.704134	0.194491
C	3.827641	0.568314	0.189631
C	-3.808356	0.255259	0.336995
C	2.119183	-2.438092	-0.488622
C	-2.184851	-2.691233	-1.147675
H	-1.207694	0.607183	-1.705624
H	-0.208605	-0.777571	-1.287898
H	-1.171874	-0.377997	2.342276
H	-0.133205	-1.374996	1.328677
H	0.181694	2.143009	-0.518814
H	1.172757	1.194026	-1.591943
H	1.176667	0.357491	2.500915
H	0.124924	1.618678	1.885260
H	2.545408	-0.715076	1.261783
H	-2.688407	-1.389188	1.043526
H	2.333806	-0.825504	-1.682751
H	-3.174317	-1.069766	-1.826968
H	1.990814	-3.001067	-1.423212
H	-2.368793	-3.118122	-2.143451

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	1.764264
Cl2	C19	1.771119
Cl3	C19	1.774017
Cl4	C20	1.764270
Cl5	C20	1.774189
Cl6	C20	1.771217
O7	C21	1.213870
O8	C22	1.214862
N9	C16	1.452604
N9	C14	1.452482
N9	C17	1.430841
N10	C15	1.456445
N10	C13	1.452352
N10	C18	1.438008
N11	C17	1.437378
N11	C21	1.348782
N11	H33	1.008969
N12	C18	1.438453
N12	C22	1.346573
N12	H34	1.009654
C13	C14	1.524702
C13	H24	1.097568
C13	H23	1.090426
C14	H27	1.093918
C14	H28	1.089423
C15	C16	1.517307
C15	H26	1.099449
C15	H25	1.091217
C16	H30	1.094207
C16	H29	1.090360
C17	C19	1.553992
C17	H31	1.091965
C18	C20	1.547883
C18	H32	1.094358
C21	H35	1.098580
C22	H36	1.098926

Solvation input


CPCM Dielectric	-0.03856483Eh
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	-3520.30838382	Eh
Nuclear Repulsion	3052.27073763	Eh
Electronic Energy	-6572.57912144	Eh
One Electron Energy	-10928.14995677	Eh
Two Electron Energy	4355.57083533	Eh
Potential Energy	-7033.41885763	Eh
Kinetic Energy	3513.11047381	Eh
Virial Ratio	2.00204887
Dispersion correction	-0.026900546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75828	0.71807	-1.04021
y	-12.15079	13.38301	1.23223
z	-4.59738	2.08260	-2.51478
μ [Debye]			7.59336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30838382	Eh
Final Single Point Energy	-3520.33528436
CPCM Dielectric	-0.03856483	Eh
Nuclear Repulsion	3052.27073763	Eh
Dispersion correction	-0.026900546	Eh

Report data

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