triforine_RS_CONF3_water

Title:	triforine_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213132
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_CONF3_water
Cl	3.176643	-2.285132	-0.516881
Cl	2.357400	-0.002780	-2.052191
Cl	4.960648	-0.060191	-0.838117
Cl	-4.106363	2.002585	0.337654
Cl	-4.855875	-0.327164	-1.180700
Cl	-4.399365	-0.548872	1.642812
O	4.495351	1.558855	2.422362
O	-1.339901	-1.475205	-2.359075
N	1.304599	0.214730	0.873303
N	-1.563384	0.264530	1.032598
N	3.433420	-0.354885	1.785096
N	-1.983886	0.471918	-1.365923
C	-0.774770	-0.820149	1.591905
C	0.551506	-1.027064	0.877875
C	-0.780520	1.491018	1.004597
C	0.571470	1.343035	0.318923
C	2.712864	0.189679	0.663630
C	-2.372611	-0.083277	-0.097369
C	3.257004	-0.515814	-0.623028
C	-3.864909	0.255452	0.166266
C	4.248476	0.374718	2.565943
C	-1.469185	-0.264881	-2.367650
H	-1.349016	-1.746235	1.567660
H	-0.584986	-0.598118	2.645418
H	-1.331877	2.301488	0.529529
H	-0.625874	1.805215	2.040094
H	0.364685	-1.415756	-0.132441
H	1.101442	-1.798057	1.419056
H	1.144824	2.255168	0.496247
H	0.424858	1.267641	-0.761221
H	3.031757	1.227824	0.556023
H	-2.360032	-1.168234	-0.217199
H	3.300625	-1.322188	2.039189
H	-1.998742	1.472620	-1.497137
H	4.682949	-0.226462	3.374484
H	-1.178700	0.356863	-3.224220

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	1.774320
Cl2	C19	1.764936
Cl3	C19	1.776586
Cl4	C20	1.772046
Cl5	C20	1.770811
Cl6	C20	1.764304
O7	C21	1.218090
O8	C22	1.217240
N9	C16	1.455296
N9	C14	1.452316
N9	C17	1.424009
N10	C15	1.455312
N10	C13	1.453019
N10	C18	1.432705
N11	C17	1.439943
N11	C21	1.344009
N11	H33	1.008897
N12	C18	1.438255
N12	C22	1.345826
N12	H34	1.009377
C13	C14	1.520415
C13	H24	1.093254
C13	H23	1.089946
C14	H27	1.098509
C14	H28	1.090751
C15	C16	1.523130
C15	H26	1.093110
C15	H25	1.089287
C16	H30	1.092653
C16	H29	1.091863
C17	C19	1.565023
C17	H31	1.091337
C18	C20	1.552802
C18	H32	1.091627
C21	H35	1.097234
C22	H36	1.097570

Solvation input


CPCM Dielectric	-0.04765495Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.30020911	Eh
Nuclear Repulsion	3063.06332207	Eh
Electronic Energy	-6583.36353118	Eh
One Electron Energy	-10949.24569960	Eh
Two Electron Energy	4365.88216842	Eh
Potential Energy	-7033.40788562	Eh
Kinetic Energy	3513.10767651	Eh
Virial Ratio	2.00204734
Dispersion correction	-0.026659586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29455	-8.71652	-0.42198
y	4.14116	-3.97876	0.16240
z	11.81091	-11.24696	0.56394
μ [Debye]			1.83726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30020911	Eh
Final Single Point Energy	-3520.3268687
CPCM Dielectric	-0.04765495	Eh
Nuclear Repulsion	3063.06332207	Eh
Dispersion correction	-0.026659586	Eh

Report data

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