triforine_RS_CONF14_water

Title:	triforine_RS_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432713
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_water
Cl	5.230669	0.381829	1.035200
Cl	3.589956	1.796058	-0.847432
Cl	2.780094	1.603447	1.901455
Cl	-3.621932	0.973301	-2.134143
Cl	-5.406908	0.113475	-0.072311
Cl	-3.299514	1.965125	0.547314
O	4.380950	-2.999201	0.251261
O	-3.928391	-3.193454	0.709006
N	1.393853	-0.590294	0.175277
N	-1.437163	-0.353551	0.115325
N	3.452699	-1.227201	-0.840722
N	-3.148087	-1.769513	-0.890397
C	-0.776221	-1.279941	1.026802
C	0.603949	-0.764642	1.380364
C	-0.650712	-0.222955	-1.101783
C	0.744879	0.283099	-0.781938
C	2.812545	-0.613558	0.293756
C	-2.828189	-0.659977	-0.025204
C	3.551854	0.736291	0.574542
C	-3.719249	0.552954	-0.410060
C	4.173674	-2.359224	-0.763765
C	-3.650476	-2.935927	-0.448320
H	-0.699835	-2.291675	0.602452
H	-1.355542	-1.354030	1.948615
H	-0.568915	-1.176030	-1.643940
H	-1.103015	0.500043	-1.776365
H	1.093804	-1.490831	2.030876
H	0.486062	0.161877	1.952072
H	0.672530	1.317202	-0.421634
H	1.299700	0.302947	-1.720134
H	3.044481	-1.232245	1.162111
H	-3.181937	-0.929455	0.971099
H	3.361201	-0.803102	-1.751469
H	-2.926468	-1.709665	-1.873430
H	4.575629	-2.652758	-1.741544
H	-3.784002	-3.657965	-1.264067

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	1.776589
Cl2	C19	1.773857
Cl3	C19	1.763029
Cl4	C20	1.777252
Cl5	C20	1.776347
Cl6	C20	1.756977
O7	C21	1.217708
O8	C22	1.217769
N9	C17	1.423821
N9	C16	1.449222
N9	C14	1.451406
N10	C18	1.431293
N10	C15	1.454961
N10	C13	1.458024
N11	C17	1.439929
N11	C21	1.344323
N11	H33	1.008807
N12	C22	1.344748
N12	H34	1.009480
N12	C18	1.442901
C13	H23	1.099779
C13	H24	1.091257
C13	C14	1.515061
C14	H28	1.095073
C14	H27	1.091089
C15	H26	1.087366
C15	H25	1.099535
C15	C16	1.518574
C16	H30	1.090152
C16	H29	1.097462
C17	C19	1.564452
C17	H31	1.091150
C18	H32	1.091043
C18	C20	1.553481
C21	H35	1.097170
C22	H36	1.097548

Solvation input


CPCM Dielectric	-0.04852194Eh
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	-3520.30332816	Eh
Nuclear Repulsion	2989.79936203	Eh
Electronic Energy	-6510.10269019	Eh
One Electron Energy	-10802.35344380	Eh
Two Electron Energy	4292.25075361	Eh
Potential Energy	-7033.40554382	Eh
Kinetic Energy	3513.10221566	Eh
Virial Ratio	2.00204979
Dispersion correction	-0.024412461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96975	-1.84639	0.12336
y	-23.20239	24.02901	0.82662
z	-3.92336	0.88266	-3.04070
μ [Debye]			8.01548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30332816	Eh
Final Single Point Energy	-3520.32774062
CPCM Dielectric	-0.04852194	Eh
Nuclear Repulsion	2989.79936203	Eh
Dispersion correction	-0.024412461	Eh

Report data

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