triforine_RS_CONF2_water

Title:	triforine_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213136
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_water
Cl	4.048888	-1.281473	-1.246249
Cl	3.807346	1.576590	-1.524181
Cl	5.188216	0.472520	0.737120
Cl	-5.188757	-0.472336	-0.735449
Cl	-3.808706	-1.571583	1.529269
Cl	-4.046030	1.286038	1.242064
O	2.095666	0.563801	3.228447
O	-2.099732	-0.577427	-3.227450
N	1.372905	0.162086	-0.458071
N	-1.372401	-0.165395	0.457129
N	2.572073	-0.776899	1.449012
N	-2.570687	0.770403	-1.451992
C	-0.449376	-1.290218	0.411313
C	0.664375	-1.100833	-0.612544
C	-0.663922	1.097617	0.611260
C	0.449863	1.286933	-0.412544
C	2.493018	0.233873	0.429991
C	-2.493241	-0.237412	-0.429797
C	3.825047	0.242286	-0.369701
C	-3.824996	-0.241015	0.370475
C	2.347089	-0.528616	2.751202
C	-2.347558	0.517286	-2.753587
H	-0.997699	-2.206159	0.188128
H	-0.026399	-1.428099	1.409720
H	-1.351906	1.941182	0.571226
H	-0.234164	1.121798	1.618005
H	0.234548	-1.124676	-1.619263
H	1.352389	-1.944413	-0.572802
H	0.998068	2.202986	-0.189326
H	0.026995	1.424635	-1.411014
H	2.480525	1.195842	0.946373
H	-2.482899	-1.201042	-0.943208
H	2.733439	-1.739005	1.189819
H	-2.729006	1.733738	-1.195675
H	2.414550	-1.439591	3.358971
H	-2.412779	1.426448	-3.364309

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	1.772084
Cl2	C19	1.764513
Cl3	C19	1.770957
Cl4	C20	1.770994
Cl5	C20	1.764506
Cl6	C20	1.772121
O7	C21	1.218340
O8	C22	1.218343
N9	C14	1.456311
N9	C16	1.455802
N9	C17	1.431244
N10	C15	1.456330
N10	C13	1.455782
N10	C18	1.431121
N11	C17	1.437468
N11	C21	1.344604
N11	H33	1.009390
N12	C18	1.437558
N12	C22	1.344621
N12	H34	1.009345
C13	C14	1.524661
C13	H24	1.093040
C13	H23	1.090604
C14	H27	1.094899
C14	H28	1.089298
C15	C16	1.524642
C15	H26	1.094903
C15	H25	1.089278
C16	H30	1.093033
C16	H29	1.090646
C17	C19	1.553666
C17	H31	1.091875
C18	C20	1.553712
C18	H32	1.091916
C21	H35	1.097183
C22	H36	1.097183

Solvation input


CPCM Dielectric	-0.04692818Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.29801100	Eh
Nuclear Repulsion	3040.41308074	Eh
Electronic Energy	-6560.71109174	Eh
One Electron Energy	-10903.99353485	Eh
Two Electron Energy	4343.28244310	Eh
Potential Energy	-7033.40392358	Eh
Kinetic Energy	3513.10591258	Eh
Virial Ratio	2.00204722
Dispersion correction	-0.026877060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00392	0.00140	0.00532
y	-0.04407	0.04575	0.00168
z	-0.01589	0.01155	-0.00434
μ [Debye]			0.01797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.298011	Eh
Final Single Point Energy	-3520.32488806
CPCM Dielectric	-0.04692818	Eh
Nuclear Repulsion	3040.41308074	Eh
Dispersion correction	-0.026877060	Eh

Report data

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