triforine_RR_CONF4_water

Title:	triforine_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213159
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_CONF4_water
Cl	3.768111	2.084325	0.005402
Cl	3.367329	0.449557	2.340828
Cl	5.419615	-0.208380	0.439919
Cl	-5.421380	-0.218944	-0.403931
Cl	-3.736350	2.091137	-0.398247
Cl	-3.357562	0.043792	-2.386285
O	3.780082	-2.604915	-1.843343
O	-3.834023	-2.178322	2.279424
N	1.425387	-0.390361	0.204289
N	-1.429661	-0.402633	-0.119781
N	3.116151	-0.443967	-1.551047
N	-3.128562	-0.118444	1.604976
C	-0.704823	0.816168	0.206497
C	0.713393	0.761932	-0.327845
C	-0.715008	-1.553040	0.418626
C	0.695905	-1.609073	-0.123258
C	2.809909	-0.522572	-0.143107
C	-2.816720	-0.455952	0.237025
C	3.769182	0.420659	0.630677
C	-3.761595	0.340218	-0.702312
C	3.552066	-1.489523	-2.276244
C	-3.587440	-1.006970	2.504345
H	-0.669237	1.000519	1.289576
H	-1.178853	1.678358	-0.256142
H	-0.679718	-1.539254	1.517526
H	-1.228263	-2.468375	0.119773
H	1.196874	1.685303	-0.018571
H	0.678076	0.757857	-1.426553
H	0.658993	-1.788479	-1.207338
H	1.199926	-2.463598	0.331226
H	3.109356	-1.519408	0.185059
H	-3.125768	-1.492753	0.094150
H	2.940671	0.416099	-2.049173
H	-2.938942	0.814364	1.940399
H	3.686874	-1.225178	-3.332801
H	-3.722071	-0.552527	3.494220

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	1.777289
Cl2	C19	1.756968
Cl3	C19	1.776516
Cl4	C20	1.776677
Cl5	C20	1.777304
Cl6	C20	1.756951
O7	C21	1.217988
O8	C22	1.217973
N9	C16	1.457632
N9	C14	1.455294
N9	C17	1.433550
N10	C15	1.457411
N10	C13	1.455103
N10	C18	1.433208
N11	C17	1.443003
N11	C21	1.345035
N11	H33	1.009275
N12	C18	1.443069
N12	C22	1.344958
N12	H34	1.009255
C13	C14	1.516509
C13	H23	1.099232
C13	H24	1.087249
C14	H28	1.099283
C14	H27	1.087207
C15	C16	1.512433
C15	H25	1.099553
C15	H26	1.091138
C16	H29	1.099445
C16	H30	1.091241
C17	C19	1.551977
C17	H31	1.091349
C18	C20	1.552105
C18	H32	1.091275
C21	H35	1.097435
C22	H36	1.097496

Solvation input


CPCM Dielectric	-0.04705136Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.30500564	Eh
Nuclear Repulsion	2982.02240310	Eh
Electronic Energy	-6502.32740874	Eh
One Electron Energy	-10786.63480158	Eh
Two Electron Energy	4284.30739284	Eh
Potential Energy	-7033.40640259	Eh
Kinetic Energy	3513.10139695	Eh
Virial Ratio	2.00205050
Dispersion correction	-0.024437379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11832	0.14484	0.02652
y	-12.01272	14.95452	2.94180
z	1.18127	-1.44594	-0.26467
μ [Debye]			7.50796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30500564	Eh
Final Single Point Energy	-3520.32944302
CPCM Dielectric	-0.04705136	Eh
Nuclear Repulsion	2982.0224031	Eh
Dispersion correction	-0.024437379	Eh

Report data

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