triforine_RS_CONF6_water

Title:	triforine_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213129
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_water
Cl	4.112043	1.569567	1.567129
Cl	5.087431	-0.731825	0.159224
Cl	3.938061	1.463862	-1.307183
Cl	-3.732271	1.083212	1.869161
Cl	-3.897605	1.371321	-0.989910
Cl	-5.302561	-0.765217	0.337849
O	2.048474	-2.973284	0.570349
O	-1.455351	-3.254999	-0.269537
N	1.405804	0.831416	0.466284
N	-1.369969	0.054351	0.314116
N	2.265021	-1.117605	-0.734494
N	-2.718918	-1.504422	-0.989920
C	-0.597998	0.220317	-0.906535
C	0.574892	1.167044	-0.680044
C	-0.545741	-0.325803	1.454250
C	0.571973	0.680179	1.648460
C	2.433955	-0.158263	0.322693
C	-2.583095	-0.714548	0.205731
C	3.827395	0.512210	0.183421
C	-3.820625	0.203571	0.342391
C	2.043739	-2.427574	-0.517728
C	-2.088485	-2.683614	-1.138738
H	-1.218360	0.657820	-1.689358
H	-0.225918	-0.734682	-1.296537
H	-1.161225	-0.332013	2.355038
H	-0.129562	-1.337504	1.345985
H	0.189924	2.177134	-0.518291
H	1.165954	1.221624	-1.593587
H	1.186862	0.390527	2.500596
H	0.142110	1.655736	1.890780
H	2.503200	-0.730262	1.250014
H	-2.649757	-1.399350	1.055881
H	2.205345	-0.798680	-1.690244
H	-3.090444	-1.081433	-1.828639
H	1.863015	-2.971532	-1.453262
H	-2.223146	-3.097144	-2.146392

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	1.764561
Cl2	C19	1.770847
Cl3	C19	1.771945
Cl4	C20	1.764257
Cl5	C20	1.773300
Cl6	C20	1.770510
O7	C21	1.217265
O8	C22	1.217723
N9	C14	1.455036
N9	C16	1.454540
N9	C17	1.434286
N10	C15	1.457318
N10	C13	1.453779
N10	C18	1.440357
N11	C17	1.437540
N11	C21	1.346095
N11	H33	1.009323
N12	C18	1.439420
N12	C22	1.345394
N12	H34	1.010149
C13	C14	1.524225
C13	H24	1.096617
C13	H23	1.090445
C14	H27	1.092999
C14	H28	1.089447
C15	C16	1.516246
C15	H26	1.099302
C15	H25	1.090999
C16	H30	1.093258
C16	H29	1.090010
C17	C19	1.552613
C17	H31	1.091743
C18	C20	1.546964
C18	H32	1.093688
C21	H35	1.097167
C22	H36	1.097500

Solvation input


CPCM Dielectric	-0.04923989Eh
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	-3520.30051906	Eh
Nuclear Repulsion	3055.61939676	Eh
Electronic Energy	-6575.91991582	Eh
One Electron Energy	-10934.74597058	Eh
Two Electron Energy	4358.82605476	Eh
Potential Energy	-7033.40828101	Eh
Kinetic Energy	3513.10776195	Eh
Virial Ratio	2.00204741
Dispersion correction	-0.027031621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70712	0.54451	-1.16260
y	-11.07473	12.51674	1.44201
z	-4.59580	1.89097	-2.70484
μ [Debye]			8.33274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30051906	Eh
Final Single Point Energy	-3520.32755068
CPCM Dielectric	-0.04923989	Eh
Nuclear Repulsion	3055.61939676	Eh
Dispersion correction	-0.027031621	Eh

Report data

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