triforine_RR_CONF2_octanol

Title:	triforine_RR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213169
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_CONF2_octanol
Cl	3.850626	-1.599995	1.201259
Cl	3.895401	-1.327475	-1.663751
Cl	5.252057	0.604654	-0.021457
Cl	-5.232117	-0.389822	-0.633214
Cl	-3.927475	0.676589	1.705994
Cl	-3.823247	2.112131	-0.786907
O	2.243611	3.245584	0.095893
O	-2.189808	-2.664285	-1.916515
N	1.379659	-0.384143	-0.332598
N	-1.364400	0.526948	-0.113361
N	2.540648	1.219498	1.090847
N	-2.574227	-1.582761	0.049580
C	-0.505853	0.948833	-1.208907
C	0.584350	-0.070799	-1.509083
C	-0.596904	0.183601	1.072357
C	0.547344	-0.789462	0.787720
C	2.534287	0.424895	-0.107113
C	-2.515714	-0.241530	-0.463769
C	3.826638	-0.440149	-0.140957
C	-3.817466	0.506675	-0.056381
C	2.390484	2.557830	1.086676
C	-2.403976	-2.674171	-0.720668
H	-0.049180	1.909332	-0.946183
H	-1.108396	1.131043	-2.099686
H	-0.198120	1.111469	1.492832
H	-1.238426	-0.236247	1.846548
H	1.233502	0.292018	-2.307039
H	0.130516	-0.996457	-1.879643
H	0.140178	-1.779264	0.561478
H	1.142506	-0.917560	1.691307
H	2.651333	1.119651	-0.942036
H	-2.575527	-0.321275	-1.551804
H	2.641850	0.772240	1.989971
H	-2.736405	-1.736911	1.033723
H	2.412133	2.975178	2.102738
H	-2.484735	-3.602063	-0.138018

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	1.774081
Cl2	C19	1.763796
Cl3	C19	1.771359
Cl4	C20	1.771350
Cl5	C20	1.773961
Cl6	C20	1.763857
O7	C21	1.215001
O8	C22	1.214914
N9	C14	1.454241
N9	C16	1.453322
N9	C17	1.427779
N10	C13	1.454411
N10	C15	1.453570
N10	C18	1.427889
N11	C17	1.437547
N11	C21	1.346736
N11	H33	1.009309
N12	C18	1.437307
N12	C22	1.346641
N12	H34	1.009258
C13	C14	1.522596
C13	H23	1.095506
C13	H24	1.090755
C14	H28	1.095501
C14	H27	1.090765
C15	C16	1.528782
C15	H25	1.093968
C15	H26	1.089585
C16	H29	1.093928
C16	H30	1.089540
C17	C19	1.555512
C17	H31	1.092466
C18	C20	1.555742
C18	H32	1.092592
C21	H35	1.098649
C22	H36	1.098629

Solvation input


CPCM Dielectric	-0.03852081Eh
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	-3520.30660349	Eh
Nuclear Repulsion	3038.45400285	Eh
Electronic Energy	-6558.76060634	Eh
One Electron Energy	-10900.12890175	Eh
Two Electron Energy	4341.36829541	Eh
Potential Energy	-7033.41304787	Eh
Kinetic Energy	3513.10644438	Eh
Virial Ratio	2.00204951
Dispersion correction	-0.026809593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07531	-0.01501	-0.09032
y	-0.51567	-0.39252	-0.90819
z	1.52439	1.31051	2.83490
μ [Debye]			7.56996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30660349	Eh
Final Single Point Energy	-3520.33341308
CPCM Dielectric	-0.03852081	Eh
Nuclear Repulsion	3038.45400285	Eh
Dispersion correction	-0.026809593	Eh

Report data

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