triforine_RR_CONF9_gas

Title:	triforine_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213173
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_RR_CONF9_gas
Cl	4.117701	0.952871	-1.127058
Cl	4.041377	1.381733	1.719155
Cl	5.012528	-1.115007	0.670673
Cl	-4.112803	-0.090913	1.878503
Cl	-3.985759	2.145466	0.069357
Cl	-5.029898	-0.375991	-0.839702
O	0.922532	-2.794963	0.696238
O	-0.948580	-1.698289	-1.995625
N	1.394568	0.612096	0.563474
N	-1.375314	0.723924	0.393333
N	2.244434	-1.388323	-0.503963
N	-2.286602	-1.445756	-0.175636
C	-0.795188	0.274335	1.643734
C	0.629657	0.809922	1.769282
C	-0.591637	1.669622	-0.361918
C	0.816139	1.153227	-0.650843
C	2.386672	-0.398129	0.528490
C	-2.390125	-0.014313	-0.263477
C	3.830061	0.181900	0.448830
C	-3.820776	0.397565	0.194058
C	1.499413	-2.502088	-0.325216
C	-1.549548	-2.161556	-1.054068
H	-0.752737	-0.817586	1.675552
H	-1.373089	0.608474	2.513103
H	-1.087155	1.881925	-1.309267
H	-0.547607	2.630251	0.161924
H	1.120624	0.305997	2.601684
H	0.616893	1.870528	2.041635
H	1.412499	1.974607	-1.064535
H	0.743815	0.378565	-1.419072
H	2.362154	-0.932110	1.481811
H	-2.362233	0.239526	-1.326306
H	2.600692	-1.200387	-1.427032
H	-2.669347	-1.925154	0.623160
H	1.486322	-3.133272	-1.226588
H	-1.566046	-3.236788	-0.820120

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	1.777795
Cl2	C19	1.760108
Cl3	C19	1.769014
Cl4	C20	1.777989
Cl5	C20	1.760093
Cl6	C20	1.768905
O7	C21	1.209105
O8	C22	1.209259
N9	C16	1.449817
N9	C14	1.441595
N9	C17	1.416351
N10	C13	1.449889
N10	C15	1.441839
N10	C18	1.416416
N11	C17	1.437593
N11	C21	1.351843
N11	H33	1.007123
N12	C18	1.437867
N12	C22	1.351762
N12	H34	1.007170
C13	C14	1.527350
C13	H24	1.096093
C13	H23	1.093209
C14	H28	1.095091
C14	H27	1.089900
C15	C16	1.527080
C15	H26	1.095060
C15	H25	1.089991
C16	H29	1.096107
C16	H30	1.093393
C17	C19	1.557611
C17	H31	1.092958
C18	C20	1.557480
C18	H32	1.093077
C21	H35	1.100471
C22	H36	1.100512

Total SCF energy

	Value	Units
Total Energy	-3520.27436657	Eh
Nuclear Repulsion	3084.19479150	Eh
Electronic Energy	-6604.46915807	Eh
One Electron Energy	-10992.51924639	Eh
Two Electron Energy	4388.05008832	Eh
Potential Energy	-7033.42840107	Eh
Kinetic Energy	3513.15403450	Eh
Virial Ratio	2.00202676
Dispersion correction	-0.028161381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08394	0.05272	-0.03122
y	-5.25314	5.44334	0.19020
z	-1.94456	2.00383	0.05927
μ [Debye]			0.51256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27436657	Eh
Final Single Point Energy	-3520.30252795
Nuclear Repulsion	3084.1947915	Eh
Dispersion correction	-0.028161381	Eh

Report data

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