triforine_RS_CONF2_octanol

Title:	triforine_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213147
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_CONF2_octanol
Cl	4.035569	-1.307848	-1.249906
Cl	3.791662	1.544642	-1.550671
Cl	5.221830	0.458123	0.694527
Cl	-5.221519	-0.459994	-0.695215
Cl	-3.793249	-1.541281	1.553672
Cl	-4.035087	1.310562	1.244768
O	2.055132	0.561602	3.231092
O	-2.061621	-0.574209	-3.231110
N	1.378822	0.168568	-0.409049
N	-1.378602	-0.171899	0.408808
N	2.607144	-0.773770	1.472166
N	-2.604981	0.767951	-1.474853
C	-0.460430	-1.297219	0.375047
C	0.685817	-1.092926	-0.610752
C	-0.685664	1.089682	0.610362
C	0.460771	1.293987	-0.375229
C	2.516482	0.231548	0.448310
C	-2.516218	-0.235016	-0.448462
C	3.833334	0.224795	-0.379967
C	-3.833381	-0.224694	0.379302
C	2.359614	-0.521290	2.771233
C	-2.359878	0.511233	-2.773503
H	-1.005016	-2.207204	0.119314
H	-0.064630	-1.451519	1.383686
H	-1.376443	1.930628	0.551059
H	-0.290902	1.101905	1.632732
H	0.290850	-1.104959	-1.633044
H	1.376575	-1.933901	-0.551752
H	1.005349	2.203901	-0.119137
H	0.065191	1.448593	-1.383923
H	2.523421	1.197252	0.958693
H	-2.524495	-1.201895	-0.956595
H	2.823775	-1.727919	1.223184
H	-2.817686	1.723555	-1.228017
H	2.465400	-1.422448	3.390533
H	-2.462206	1.411338	-3.394986

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	1.773890
Cl2	C19	1.764732
Cl3	C19	1.771130
Cl4	C20	1.771124
Cl5	C20	1.764697
Cl6	C20	1.773902
O7	C21	1.215251
O8	C22	1.215132
N9	C14	1.453378
N9	C16	1.452766
N9	C17	1.425939
N10	C15	1.453401
N10	C13	1.452765
N10	C18	1.425856
N11	C17	1.437764
N11	C21	1.346325
N11	H33	1.009614
N12	C18	1.437811
N12	C22	1.346281
N12	H34	1.009629
C13	C14	1.525588
C13	H24	1.094449
C13	H23	1.090892
C14	H27	1.096004
C14	H28	1.089893
C15	C16	1.525596
C15	H26	1.096005
C15	H25	1.089900
C16	H30	1.094463
C16	H29	1.090913
C17	C19	1.555695
C17	H31	1.092302
C18	C20	1.555705
C18	H32	1.092302
C21	H35	1.098549
C22	H36	1.098591

Solvation input


CPCM Dielectric	-0.03768897Eh
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	-3520.30678029	Eh
Nuclear Repulsion	3036.54898819	Eh
Electronic Energy	-6556.85576848	Eh
One Electron Energy	-10896.42835292	Eh
Two Electron Energy	4339.57258444	Eh
Potential Energy	-7033.41131221	Eh
Kinetic Energy	3513.10453192	Eh
Virial Ratio	2.00205011
Dispersion correction	-0.026792632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01059	-0.00068	0.00991
y	-0.03119	0.03360	0.00241
z	-0.00168	-0.00005	-0.00173
μ [Debye]			0.02629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30678029	Eh
Final Single Point Energy	-3520.33357292
CPCM Dielectric	-0.03768897	Eh
Nuclear Repulsion	3036.54898819	Eh
Dispersion correction	-0.026792632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License