triforine_RS_CONF7_gas

Title:	triforine_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213150
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_CONF7_gas
Cl	5.339831	0.329446	0.509621
Cl	3.495984	1.889324	-1.063353
Cl	3.240150	1.805878	1.803199
Cl	-3.982444	1.347939	-1.340750
Cl	-5.249684	-0.773803	0.143960
Cl	-4.038513	1.430295	1.536448
O	2.854002	-3.190312	0.211757
O	-1.863563	-3.146733	0.328801
N	1.351718	0.044569	0.306848
N	-1.456543	0.491569	0.359338
N	3.118105	-1.185453	-0.829992
N	-2.486742	-1.327447	-0.888152
C	-0.673103	0.419297	1.575436
C	0.560194	-0.456938	1.418930
C	-0.651575	0.872369	-0.779383
C	0.605465	0.021576	-0.933662
C	2.722052	-0.371239	0.284179
C	-2.552169	-0.406611	0.214566
C	3.659925	0.860164	0.378303
C	-3.899797	0.367857	0.141447
C	3.146109	-2.541475	-0.758542
C	-2.171502	-2.637541	-0.717732
H	-1.295363	0.056042	2.393598
H	-0.351740	1.430701	1.844148
H	-1.235945	0.834893	-1.697209
H	-0.345607	1.915506	-0.650615
H	0.269191	-1.508375	1.278143
H	1.150764	-0.398733	2.334821
H	1.198972	0.446535	-1.743432
H	0.332572	-1.002834	-1.227468
H	2.931467	-0.953085	1.185770
H	-2.630974	-1.014076	1.119757
H	3.362640	-0.745353	-1.702002
H	-2.768238	-1.019172	-1.804644
H	3.476630	-2.989576	-1.710853
H	-2.228018	-3.195770	-1.667119

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	1.766632
Cl2	C19	1.778881
Cl3	C19	1.760941
Cl4	C20	1.778848
Cl5	C20	1.767933
Cl6	C20	1.758990
O7	C21	1.203244
O8	C22	1.203883
N9	C14	1.454217
N9	C16	1.447856
N9	C17	1.432210
N10	C13	1.448411
N10	C15	1.445568
N10	C18	1.424108
N11	C17	1.435681
N11	C21	1.358192
N11	H33	1.006919
N12	C18	1.438126
N12	C22	1.358221
N12	H34	1.007090
C13	C14	1.520955
C13	H24	1.094723
C13	H23	1.090207
C14	H27	1.100011
C14	H28	1.091337
C15	C16	1.525713
C15	H26	1.094684
C15	H25	1.088714
C16	H30	1.100095
C16	H29	1.090215
C17	C19	1.550748
C17	H31	1.093282
C18	C20	1.556036
C18	H32	1.092975
C21	H35	1.103148
C22	H36	1.102792

Total SCF energy

	Value	Units
Total Energy	-3520.27656665	Eh
Nuclear Repulsion	3030.69736277	Eh
Electronic Energy	-6550.97392943	Eh
One Electron Energy	-10885.10887041	Eh
Two Electron Energy	4334.13494098	Eh
Potential Energy	-7033.44045904	Eh
Kinetic Energy	3513.16389239	Eh
Virial Ratio	2.00202458
Dispersion correction	-0.026109888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46992	-3.43722	0.03271
y	-16.19019	16.99019	0.80001
z	-4.73666	3.07318	-1.66348
μ [Debye]			4.69252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27656665	Eh
Final Single Point Energy	-3520.30267654
Nuclear Repulsion	3030.69736277	Eh
Dispersion correction	-0.026109888	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License