triforine_RR_CONF3_octanol

Title:	triforine_RR_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432737
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_CONF3_octanol
Cl	4.473741	0.191495	-1.627148
Cl	4.691945	1.573321	0.883989
Cl	4.194994	-1.263443	0.842129
Cl	-3.321851	-1.020474	1.775232
Cl	-2.608282	1.603500	0.839579
Cl	-5.058377	0.368293	-0.037486
O	1.023732	2.845703	1.088063
O	-4.167063	-1.348252	-3.131831
N	1.646741	-0.396813	-0.821114
N	-1.211224	-0.542171	-0.868122
N	1.851050	0.737496	1.332418
N	-3.205946	-1.826773	-1.122827
C	-0.520634	0.578973	-1.484230
C	0.866478	0.141238	-1.922452
C	-0.490809	-1.167056	0.224547
C	0.938960	-1.499307	-0.195511
C	2.329048	0.565488	-0.012047
C	-2.632388	-0.530464	-0.872311
C	3.854844	0.272316	0.022770
C	-3.356994	0.074072	0.377197
C	1.228802	1.854704	1.759086
C	-3.899765	-2.125347	-2.237397
H	-0.426424	1.447406	-0.820365
H	-1.086302	0.905029	-2.359778
H	-0.478765	-0.544294	1.127657
H	-0.970045	-2.110065	0.496323
H	1.392998	0.981570	-2.376542
H	0.782052	-0.631302	-2.692590
H	0.910919	-2.320349	-0.917965
H	1.482368	-1.879563	0.668622
H	2.254270	1.543114	-0.492653
H	-2.942797	0.114470	-1.696290
H	1.948044	-0.014775	1.998291
H	-3.031777	-2.580556	-0.475747
H	0.918235	1.772621	2.809652
H	-4.211525	-3.178700	-2.251661

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	1.764028
Cl2	C19	1.770607
Cl3	C19	1.773586
Cl4	C20	1.775885
Cl5	C20	1.764516
Cl6	C20	1.775734
O7	C21	1.214251
O8	C22	1.214635
N9	C16	1.451835
N9	C14	1.453016
N9	C17	1.430439
N10	C18	1.421218
N10	C13	1.453777
N10	C15	1.450312
N11	C21	1.348107
N11	C17	1.437239
N11	H33	1.009310
N12	H34	1.008581
N12	C22	1.346402
N12	C18	1.439494
C13	H23	1.097164
C13	H24	1.092189
C13	C14	1.519122
C14	H28	1.094102
C14	H27	1.090678
C15	H25	1.097080
C15	H26	1.092152
C15	C16	1.526787
C16	H30	1.089318
C16	H29	1.094000
C17	C19	1.554096
C17	H31	1.091937
C18	H32	1.091437
C18	C20	1.565819
C21	H35	1.098580
C22	H36	1.098613

Solvation input


CPCM Dielectric	-0.03835802Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.30701683	Eh
Nuclear Repulsion	3060.79871234	Eh
Electronic Energy	-6581.10572917	Eh
One Electron Energy	-10944.68751917	Eh
Two Electron Energy	4363.58179000	Eh
Potential Energy	-7033.40982933	Eh
Kinetic Energy	3513.10281250	Eh
Virial Ratio	2.00205067
Dispersion correction	-0.026592397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44782	7.05978	0.61196
y	-8.25048	5.75053	-2.49994
z	-9.97284	11.66946	1.69662
μ [Debye]			7.83548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30701683	Eh
Final Single Point Energy	-3520.33360923
CPCM Dielectric	-0.03835802	Eh
Nuclear Repulsion	3060.79871234	Eh
Dispersion correction	-0.026592397	Eh

Report data

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