triforine_RR_CONF15_gas

Title:	triforine_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432744
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_RR_CONF15_gas
Cl	3.653883	-0.961261	1.988544
Cl	3.360013	-2.283232	-0.545402
Cl	5.413543	-0.294677	-0.190079
Cl	-5.396365	0.076445	-0.722191
Cl	-3.835066	1.447697	1.271824
Cl	-3.341786	1.932030	-1.517863
O	2.511532	2.929013	-1.339285
O	-2.329401	-3.225375	-0.576396
N	1.393284	0.030956	-0.263005
N	-1.383100	-0.098067	-0.364891
N	3.081061	1.576426	0.396374
N	-3.105208	-1.437136	0.591543
C	-0.630831	0.096823	-1.581622
C	0.745388	-0.529371	-1.425820
C	-0.750579	0.434074	0.814632
C	0.655117	-0.137550	0.962982
C	2.769184	0.348700	-0.287056
C	-2.745204	-0.464816	-0.406995
C	3.752767	-0.751090	0.222758
C	-3.782448	0.699794	-0.343393
C	2.898328	2.776264	-0.209291
C	-2.838383	-2.753970	0.407912
H	-0.512744	1.159559	-1.828539
H	-1.155380	-0.381350	-2.410635
H	-0.690395	1.530975	0.782066
H	-1.324614	0.164851	1.701342
H	1.344832	-0.313198	-2.311854
H	0.632690	-1.618633	-1.354089
H	0.584239	-1.195623	1.252426
H	1.154122	0.390700	1.775695
H	3.044084	0.479294	-1.337785
H	-2.919344	-0.919259	-1.386811
H	3.391347	1.558202	1.353629
H	-3.517520	-1.141880	1.460817
H	3.156657	3.614365	0.460651
H	-3.153091	-3.358752	1.275843

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	1.780997
Cl2	C19	1.758347
Cl3	C19	1.771136
Cl4	C20	1.771096
Cl5	C20	1.780745
Cl6	C20	1.758399
O7	C21	1.204089
O8	C22	1.204221
N9	C17	1.412317
N9	C14	1.444256
N9	C16	1.440947
N10	C18	1.411242
N10	C13	1.443719
N10	C15	1.440323
N11	H33	1.006453
N11	C21	1.356404
N11	C17	1.439324
N12	C22	1.356085
N12	H34	1.006387
N12	C18	1.439475
C13	H23	1.097415
C13	H24	1.091359
C13	C14	1.519991
C14	H27	1.091384
C14	H28	1.097423
C15	H25	1.099033
C15	H26	1.090070
C15	C16	1.524711
C16	H29	1.099236
C16	H30	1.090209
C17	H31	1.093918
C17	C19	1.561052
C18	H32	1.094021
C18	C20	1.560845
C21	H35	1.103617
C22	H36	1.103679

Total SCF energy

	Value	Units
Total Energy	-3520.27573332	Eh
Nuclear Repulsion	3016.89756660	Eh
Electronic Energy	-6537.17329992	Eh
One Electron Energy	-10857.53569721	Eh
Two Electron Energy	4320.36239729	Eh
Potential Energy	-7033.43499491	Eh
Kinetic Energy	3513.15926159	Eh
Virial Ratio	2.00202566
Dispersion correction	-0.025386170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24911	-0.35922	-0.11011
y	0.19753	0.05026	0.24778
z	-0.48945	2.16155	1.67210
μ [Debye]			4.30567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27573332	Eh
Final Single Point Energy	-3520.30111949
Nuclear Repulsion	3016.8975666	Eh
Dispersion correction	-0.025386170	Eh

Report data

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