triforine_RS_CONF20_water

Title:	triforine_RS_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432712
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_CONF20_water
Cl	3.291167	2.501521	1.021123
Cl	5.218274	0.384255	0.745341
Cl	3.819947	1.332712	-1.557945
Cl	-2.960698	-1.019136	-2.340732
Cl	-3.537187	-2.159003	0.244167
Cl	-5.414639	-0.368913	-0.999785
O	3.364830	-2.697430	1.340110
O	-4.657988	2.787573	0.394405
N	1.223584	0.388884	0.484274
N	-1.587330	0.275497	0.005508
N	2.844077	-1.236185	-0.331181
N	-3.665254	0.864887	1.113677
C	-1.046298	-0.055305	1.310104
C	0.365137	-0.581034	1.156680
C	-0.758817	1.275487	-0.640298
C	0.660152	0.770730	-0.803556
C	2.580926	-0.077739	0.490139
C	-2.996456	0.511727	-0.106831
C	3.651050	1.001209	0.179894
C	-3.693775	-0.711777	-0.763801
C	3.163776	-2.444541	0.166010
C	-4.442441	1.954975	1.255349
H	-1.629304	-0.840663	1.790759
H	-1.041162	0.809593	1.987661
H	-1.150597	1.488460	-1.635082
H	-0.751416	2.223736	-0.082716
H	0.327449	-1.540828	0.622869
H	0.766507	-0.777719	2.152478
H	1.236009	1.583334	-1.240772
H	0.655608	-0.059985	-1.523504
H	2.793082	-0.371774	1.519393
H	-3.167420	1.332574	-0.806172
H	2.665448	-1.186602	-1.322667
H	-3.595401	0.249860	1.910285
H	3.226729	-3.205360	-0.622148
H	-4.869819	2.019712	2.263853

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	1.757304
Cl2	C19	1.776669
Cl3	C19	1.777218
Cl4	C20	1.765951
Cl5	C20	1.770588
Cl6	C20	1.770485
O7	C21	1.217738
O8	C22	1.216924
N9	C17	1.435322
N9	C16	1.456629
N9	C14	1.459384
N10	C13	1.450557
N10	C18	1.433199
N10	C15	1.450338
N11	C17	1.444234
N11	C21	1.345188
N11	H33	1.008668
N12	C22	1.346248
N12	H34	1.008822
N12	C18	1.435846
C13	H24	1.098708
C13	H23	1.089822
C13	C14	1.513961
C14	H27	1.098899
C14	H28	1.091511
C15	H26	1.100058
C15	H25	1.090158
C15	C16	1.514895
C16	H29	1.087701
C16	H30	1.099288
C17	C19	1.550982
C17	H31	1.091252
C18	C20	1.553971
C18	H32	1.091832
C21	H35	1.097270
C22	H36	1.097234

Solvation input


CPCM Dielectric	-0.04783544Eh
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	-3520.30464627	Eh
Nuclear Repulsion	2991.96945306	Eh
Electronic Energy	-6512.27409933	Eh
One Electron Energy	-10806.58952777	Eh
Two Electron Energy	4294.31542844	Eh
Potential Energy	-7033.41425888	Eh
Kinetic Energy	3513.10961261	Eh
Virial Ratio	2.00204805
Dispersion correction	-0.024501233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.16288	4.02444	-0.13844
y	0.11962	-0.70817	-0.58855
z	8.90571	-9.05819	-0.15248
μ [Debye]			1.58493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30464627	Eh
Final Single Point Energy	-3520.3291475
CPCM Dielectric	-0.04783544	Eh
Nuclear Repulsion	2991.96945306	Eh
Dispersion correction	-0.024501233	Eh

Report data

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