triforine_RS_CONF32_octanol

Title:	triforine_RS_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432718
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_RS_CONF32_octanol
Cl	3.287947	1.763562	-0.566049
Cl	2.591225	1.438309	2.209538
Cl	5.178455	0.603945	1.272105
Cl	-3.167519	1.241508	-2.038187
Cl	-5.212030	0.044920	-0.414336
Cl	-3.059327	1.494728	0.821980
O	4.602114	-2.975958	0.855669
O	-4.067309	-3.417002	-0.386620
N	1.486482	-0.626642	0.326964
N	-1.269799	-0.836553	-0.168819
N	3.671176	-1.349854	-0.442374
N	-3.011168	-1.744698	-1.517174
C	-0.766233	-0.789012	1.189916
C	0.636126	-1.364950	1.241272
C	-0.406194	-0.174343	-1.123201
C	1.003131	-0.736854	-1.033889
C	2.891362	-0.704902	0.574906
C	-2.670329	-0.930225	-0.381251
C	3.461877	0.716086	0.853907
C	-3.475880	0.407112	-0.502489
C	4.470098	-2.411046	-0.210554
C	-3.671397	-2.914117	-1.418733
H	-1.420043	-1.374930	1.838648
H	-0.726156	0.230203	1.592272
H	-0.762358	-0.341092	-2.140151
H	-0.361208	0.911277	-0.963056
H	0.612093	-2.439324	1.004166
H	1.011173	-1.260662	2.259902
H	1.624946	-0.164180	-1.721090
H	0.999067	-1.779707	-1.383164
H	3.064797	-1.259411	1.499501
H	-3.094715	-1.417932	0.498570
H	3.683601	-0.967641	-1.375793
H	-2.726483	-1.455141	-2.440433
H	4.998346	-2.724912	-1.120763
H	-3.818685	-3.379771	-2.402695

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	1.773057
Cl2	C19	1.765609
Cl3	C19	1.770340
Cl4	C20	1.774731
Cl5	C20	1.775717
Cl6	C20	1.763702
O7	C21	1.213831
O8	C22	1.214453
N9	C17	1.428736
N9	C16	1.448342
N9	C14	1.450573
N10	C13	1.449827
N10	C18	1.419643
N10	C15	1.447474
N11	H33	1.008718
N11	C21	1.348386
N11	C17	1.434898
N12	H34	1.008611
N12	C22	1.346527
N12	C18	1.438700
C13	H24	1.096492
C13	H23	1.091614
C13	C14	1.516889
C14	H27	1.100489
C14	H28	1.090478
C15	H26	1.098290
C15	H25	1.090342
C15	C16	1.520063
C16	H29	1.089429
C16	H30	1.099796
C17	C19	1.556450
C17	H31	1.091987
C18	H32	1.091809
C18	C20	1.565912
C21	H35	1.098198
C22	H36	1.098503

Solvation input


CPCM Dielectric	-0.03917927Eh
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	-3520.30986812	Eh
Nuclear Repulsion	3006.99914583	Eh
Electronic Energy	-6527.30901394	Eh
One Electron Energy	-10836.92048385	Eh
Two Electron Energy	4309.61146991	Eh
Potential Energy	-7033.42134499	Eh
Kinetic Energy	3513.11147687	Eh
Virial Ratio	2.00204901
Dispersion correction	-0.024633591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08636	-2.60664	0.47971
y	-24.63320	25.40015	0.76695
z	-6.43764	3.62758	-2.81006
μ [Debye]			7.50358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30986812	Eh
Final Single Point Energy	-3520.33450171
CPCM Dielectric	-0.03917927	Eh
Nuclear Repulsion	3006.99914583	Eh
Dispersion correction	-0.024633591	Eh

Report data

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