triforine_RR_CONF10_gas

Title:	triforine_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432745
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_CONF10_gas
Cl	4.071660	0.489217	-1.568469
Cl	4.079171	1.867233	0.960053
Cl	5.044217	-0.838852	0.797143
Cl	-5.053123	-0.594053	-0.570103
Cl	-4.064003	0.625259	1.847884
Cl	-3.987358	2.076425	-0.637502
O	0.943549	-2.391296	1.513886
O	-1.026558	-2.281162	-1.306505
N	1.404913	0.748415	0.231479
N	-1.369521	0.837447	0.118207
N	2.242835	-1.494901	-0.121142
N	-2.295827	-1.387965	0.354195
C	-0.606119	1.458913	-0.935481
C	0.786952	0.850384	-1.075791
C	-0.747343	0.825653	1.428163
C	0.682626	1.351816	1.323591
C	2.407924	-0.211884	0.507410
C	-2.398871	-0.075325	-0.222843
C	3.841733	0.304949	0.185136
C	-3.817532	0.483979	0.093221
C	1.497955	-2.472216	0.442678
C	-1.593966	-2.377192	-0.243144
H	-0.537317	2.538489	-0.767308
H	-1.133359	1.349612	-1.883140
H	-1.295700	1.438863	2.152410
H	-0.704539	-0.192681	1.823445
H	1.372206	1.470276	-1.764667
H	0.682919	-0.139271	-1.529167
H	1.198918	1.145694	2.261227
H	0.684338	2.442733	1.227163
H	2.420861	-0.388584	1.585898
H	-2.393920	-0.207178	-1.307912
H	2.580980	-1.637837	-1.058842
H	-2.656121	-1.554442	1.279761
H	1.460493	-3.373271	-0.188088
H	-1.606847	-3.303303	0.351023

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	1.778188
Cl2	C19	1.760001
Cl3	C19	1.768842
Cl4	C20	1.768852
Cl5	C20	1.777512
Cl6	C20	1.760307
O7	C21	1.208884
O8	C22	1.209095
N9	C16	1.441700
N9	C14	1.449561
N9	C17	1.415748
N10	C15	1.450251
N10	C13	1.441964
N10	C18	1.417402
N11	C17	1.438216
N11	H33	1.007002
N11	C21	1.351993
N12	C18	1.437572
N12	H34	1.007074
N12	C22	1.352033
C13	H23	1.094760
C13	H24	1.089948
C13	C14	1.526644
C14	H28	1.093522
C14	H27	1.096056
C15	C16	1.527283
C15	H25	1.096018
C15	H26	1.093199
C16	H29	1.090048
C16	H30	1.095172
C17	H31	1.092944
C17	C19	1.557814
C18	C20	1.557343
C18	H32	1.093062
C21	H35	1.100531
C22	H36	1.100401

Total SCF energy

	Value	Units
Total Energy	-3520.27448201	Eh
Nuclear Repulsion	3083.38924279	Eh
Electronic Energy	-6603.66372480	Eh
One Electron Energy	-10990.91873852	Eh
Two Electron Energy	4387.25501372	Eh
Potential Energy	-7033.42871566	Eh
Kinetic Energy	3513.15423365	Eh
Virial Ratio	2.00202674
Dispersion correction	-0.028129132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08221	0.08448	0.00226
y	-5.76251	5.96084	0.19833
z	0.21922	-0.21016	0.00906
μ [Debye]			0.50467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27448201	Eh
Final Single Point Energy	-3520.30261114
Nuclear Repulsion	3083.38924279	Eh
Dispersion correction	-0.028129132	Eh

Report data

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