triforine_RS_CONF20_gas

Title:	triforine_RS_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213156
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_CONF20_gas
Cl	2.647369	1.940440	2.231815
Cl	5.025486	0.752651	1.136232
Cl	3.269396	2.280042	-0.560389
Cl	-3.118550	-1.659391	-1.870762
Cl	-3.737901	-2.063536	0.911310
Cl	-5.523767	-0.542519	-0.763402
O	2.825703	-2.923635	0.222073
O	-3.268752	3.160139	0.296812
N	1.140010	0.147326	0.380178
N	-1.653358	0.123400	0.025153
N	3.148424	-0.826387	-0.594368
N	-3.683731	1.041067	1.005147
C	-1.085210	0.098932	1.356618
C	0.279578	-0.560998	1.310037
C	-0.794382	0.836440	-0.901832
C	0.569238	0.174342	-0.950704
C	2.538313	-0.138429	0.509899
C	-3.054987	0.388331	-0.110027
C	3.334926	1.155172	0.813703
C	-3.825601	-0.914493	-0.440755
C	3.233253	-2.179998	-0.633327
C	-3.723950	2.393067	1.106463
H	-1.715985	-0.478502	2.031397
H	-0.977245	1.109574	1.777579
H	-1.232294	0.795599	-1.900231
H	-0.682082	1.894507	-0.627655
H	0.166748	-1.620685	1.041445
H	0.717930	-0.515266	2.308138
H	1.200620	0.751087	-1.625636
H	0.457989	-0.835480	-1.372715
H	2.688503	-0.769283	1.390020
H	-3.210720	1.032021	-0.980252
H	3.484906	-0.298451	-1.382969
H	-4.046711	0.488485	1.764920
H	3.728280	-2.530437	-1.554009
H	-4.234322	2.717586	2.028568

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	1.760802
Cl2	C19	1.767496
Cl3	C19	1.777007
Cl4	C20	1.760601
Cl5	C20	1.776533
Cl6	C20	1.768116
O7	C21	1.204492
O8	C22	1.204632
N9	C14	1.451449
N9	C16	1.448364
N9	C17	1.433086
N10	C15	1.451057
N10	C13	1.447822
N10	C18	1.432838
N11	C17	1.436985
N11	C21	1.356826
N11	H33	1.006890
N12	C18	1.437010
N12	C22	1.356387
N12	H34	1.007153
C13	C14	1.516682
C13	H24	1.100119
C13	H23	1.089327
C14	H27	1.099004
C14	H28	1.091077
C15	C16	1.516648
C15	H26	1.098768
C15	H25	1.090979
C16	H30	1.100095
C16	H29	1.089409
C17	C19	1.549288
C17	H31	1.093228
C18	C20	1.549380
C18	H32	1.093564
C21	H35	1.102504
C22	H36	1.102756

Total SCF energy

	Value	Units
Total Energy	-3520.28099521	Eh
Nuclear Repulsion	3016.87377508	Eh
Electronic Energy	-6537.15477029	Eh
One Electron Energy	-10857.43917156	Eh
Two Electron Energy	4320.28440127	Eh
Potential Energy	-7033.44860906	Eh
Kinetic Energy	3513.16761385	Eh
Virial Ratio	2.00202478
Dispersion correction	-0.025308664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25027	0.18500	-0.06527
y	0.07028	-0.08659	-0.01631
z	0.26237	-0.30468	-0.04232
μ [Debye]			0.20201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.28099521	Eh
Final Single Point Energy	-3520.30630388
Nuclear Repulsion	3016.87377508	Eh
Dispersion correction	-0.025308664	Eh

Report data

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