triforine_RS_CONF21_octanol

Title:	triforine_RS_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213145
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_RS_CONF21_octanol
Cl	3.744333	-0.856563	-1.542671
Cl	3.218552	1.908044	-0.932686
Cl	5.467032	0.580647	0.264164
Cl	-3.901382	1.759647	0.831008
Cl	-5.247330	-0.471865	-0.347491
Cl	-3.610343	-0.864148	1.986621
O	3.977886	-0.291392	3.567699
O	-2.900706	-1.217585	-3.144418
N	1.526774	-0.089097	0.533903
N	-1.282477	-0.316155	0.189182
N	3.422470	-1.209631	1.557483
N	-2.657190	0.488751	-1.654316
C	-0.658024	0.971445	0.451852
C	0.618587	0.785248	1.248169
C	-0.353957	-1.210175	-0.490718
C	0.917416	-1.384238	0.315075
C	2.896844	-0.026705	0.937944
C	-2.559295	-0.311000	-0.458347
C	3.791329	0.375717	-0.268573
C	-3.753448	0.023777	0.475898
C	3.924497	-1.237042	2.808593
C	-2.793746	-0.035283	-2.888576
H	-1.320110	1.603148	1.039843
H	-0.413653	1.511514	-0.474903
H	-0.823453	-2.188232	-0.610684
H	-0.087029	-0.844136	-1.493576
H	0.373239	0.396626	2.248201
H	1.078425	1.764779	1.382245
H	1.575811	-2.039770	-0.253752
H	0.682387	-1.894147	1.260707
H	3.022633	0.784713	1.658077
H	-2.753159	-1.341530	-0.761329
H	3.457429	-2.071833	1.034367
H	-2.548762	1.489928	-1.592908
H	4.285633	-2.238846	3.077974
H	-2.797755	0.743926	-3.663300

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	1.773146
Cl2	C19	1.765544
Cl3	C19	1.770250
Cl4	C20	1.777985
Cl5	C20	1.776320
Cl6	C20	1.758173
O7	C21	1.213815
O8	C22	1.214386
N9	C14	1.448951
N9	C16	1.447962
N9	C17	1.429767
N10	C15	1.457287
N10	C13	1.454940
N10	C18	1.431637
N11	C17	1.435070
N11	C21	1.348354
N11	H33	1.009091
N12	C18	1.442056
N12	C22	1.347834
N12	H34	1.008902
C13	C14	1.516089
C13	H24	1.100121
C13	H23	1.087722
C14	H27	1.100585
C14	H28	1.090371
C15	C16	1.515252
C15	H26	1.100436
C15	H25	1.091519
C16	H30	1.099757
C16	H29	1.089390
C17	C19	1.554905
C17	H31	1.092160
C18	C20	1.552704
C18	H32	1.091501
C21	H35	1.098452
C22	H36	1.098808

Solvation input


CPCM Dielectric	-0.03751505Eh
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	-3520.31230164	Eh
Nuclear Repulsion	2993.33828222	Eh
Electronic Energy	-6513.65058386	Eh
One Electron Energy	-10809.56663527	Eh
Two Electron Energy	4295.91605141	Eh
Potential Energy	-7033.42578904	Eh
Kinetic Energy	3513.11348740	Eh
Virial Ratio	2.00204913
Dispersion correction	-0.024626204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39951	-3.21666	0.18285
y	-6.89161	7.00060	0.10900
z	1.70910	-2.13925	-0.43015
μ [Debye]			1.21992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.31230164	Eh
Final Single Point Energy	-3520.33692784
CPCM Dielectric	-0.03751505	Eh
Nuclear Repulsion	2993.33828222	Eh
Dispersion correction	-0.024626204	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License