triforine_RS_CONF1_octanol

Title:	triforine_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432722
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_CONF1_octanol
Cl	5.289272	-0.077835	0.385041
Cl	3.710994	0.749152	-1.846952
Cl	3.570681	2.219240	0.629481
Cl	-4.105916	1.653045	-0.899273
Cl	-5.097612	-1.013301	-0.418396
Cl	-4.288753	0.640129	1.787901
O	3.158637	-2.921320	1.529761
O	-1.432761	-2.867293	-0.810505
N	1.311539	0.275500	0.574843
N	-1.553497	0.592169	0.544079
N	2.668846	-1.576621	-0.245867
N	-2.256968	-0.805986	-1.323105
C	-0.835937	0.211108	1.745112
C	0.455627	-0.526183	1.443162
C	-0.690981	1.331761	-0.353294
C	0.629591	0.633036	-0.660971
C	2.609285	-0.323566	0.469292
C	-2.487482	-0.357901	0.021565
C	3.718633	0.613956	-0.072863
C	-3.932378	0.208122	0.114178
C	2.900616	-2.762211	0.353533
C	-1.748869	-2.018459	-1.619967
H	-1.467399	-0.413277	2.376292
H	-0.615589	1.115073	2.320312
H	-1.195479	1.561508	-1.290270
H	-0.470659	2.296390	0.113405
H	0.219417	-1.506307	1.000689
H	0.980112	-0.714754	2.382462
H	1.229318	1.340399	-1.230463
H	0.451385	-0.238360	-1.307435
H	2.923303	-0.539990	1.492216
H	-2.496850	-1.248458	0.655068
H	2.422829	-1.601731	-1.223850
H	-2.452976	-0.188069	-2.097169
H	2.825243	-3.597119	-0.357457
H	-1.646107	-2.161139	-2.704568

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	1.776276
Cl2	C19	1.779249
Cl3	C19	1.758441
Cl4	C20	1.773415
Cl5	C20	1.770107
Cl6	C20	1.764931
O7	C21	1.214662
O8	C22	1.214772
N9	C17	1.433236
N9	C16	1.456064
N9	C14	1.459198
N10	C13	1.450028
N10	C15	1.447829
N10	C18	1.431077
N11	C17	1.444004
N11	H33	1.008764
N11	C21	1.348563
N12	C22	1.347732
N12	H34	1.009661
N12	C18	1.435985
C13	H24	1.093874
C13	H23	1.089490
C13	C14	1.517534
C14	H27	1.101009
C14	H28	1.092212
C15	H26	1.094010
C15	H25	1.088681
C15	C16	1.525383
C16	H29	1.088281
C16	H30	1.099547
C17	C19	1.550333
C17	H31	1.091705
C18	C20	1.554569
C18	H32	1.092934
C21	H35	1.099208
C22	H36	1.098762

Solvation input


CPCM Dielectric	-0.03688226Eh
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	-3520.30903615	Eh
Nuclear Repulsion	3034.82525025	Eh
Electronic Energy	-6555.13428640	Eh
One Electron Energy	-10892.65812402	Eh
Two Electron Energy	4337.52383762	Eh
Potential Energy	-7033.41141039	Eh
Kinetic Energy	3513.10237423	Eh
Virial Ratio	2.00205137
Dispersion correction	-0.026290040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86146	-2.70617	-0.84471
y	-11.13038	12.35466	1.22428
z	0.50007	-2.95467	-2.45460
μ [Debye]			7.29520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30903615	Eh
Final Single Point Energy	-3520.33532619
CPCM Dielectric	-0.03688226	Eh
Nuclear Repulsion	3034.82525025	Eh
Dispersion correction	-0.026290040	Eh

Report data

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