triforine_RR_CONF19_water

Title:	triforine_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213162
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_RR_CONF19_water
Cl	3.496016	1.168318	-1.307861
Cl	2.780030	1.836986	1.403360
Cl	5.270573	0.516171	0.858862
Cl	-5.064052	0.406291	-1.058347
Cl	-3.699596	0.985906	1.395185
Cl	-2.599734	1.876593	-1.103058
O	4.517370	-2.822396	1.633650
O	-4.206345	-2.961107	-1.560937
N	1.476950	-0.628922	0.272848
N	-1.295561	-0.807752	-0.198348
N	3.580796	-1.758274	-0.152301
N	-3.416836	-1.802364	0.236426
C	-0.372927	-0.489492	-1.273713
C	0.981558	-1.115199	-1.000532
C	-0.801067	-0.392290	1.100771
C	0.574392	-0.984534	1.350465
C	2.869525	-0.740967	0.570488
C	-2.689216	-0.791435	-0.486057
C	3.569564	0.634771	0.378226
C	-3.460626	0.558390	-0.308583
C	4.358165	-2.688138	0.434602
C	-4.112962	-2.786124	-0.359311
H	-0.225742	0.587695	-1.406416
H	-0.765095	-0.885409	-2.211664
H	-0.733547	0.699447	1.191216
H	-1.460478	-0.746680	1.893562
H	1.643573	-0.829024	-1.817070
H	0.892985	-2.210648	-1.018327
H	0.490292	-2.074724	1.472419
H	0.949526	-0.580420	2.291026
H	2.991369	-0.967345	1.631360
H	-2.793773	-1.022699	-1.547451
H	3.568995	-1.748028	-1.161267
H	-3.429093	-1.777558	1.244857
H	4.840756	-3.338995	-0.305314
H	-4.602772	-3.438649	0.374152

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	1.770020
Cl2	C19	1.766235
Cl3	C19	1.771584
Cl4	C20	1.776585
Cl5	C20	1.772767
Cl6	C20	1.763515
O7	C21	1.216999
O8	C22	1.217885
N9	C14	1.450302
N9	C16	1.449941
N9	C17	1.428429
N10	C13	1.452223
N10	C15	1.450808
N10	C18	1.423136
N11	C17	1.436400
N11	C21	1.346627
N11	H33	1.009087
N12	C18	1.439927
N12	C22	1.344350
N12	H34	1.008811
C13	C14	1.516828
C13	H23	1.095265
C13	H24	1.091008
C14	H28	1.099168
C14	H27	1.089447
C15	C16	1.518219
C15	H25	1.097556
C15	H26	1.090382
C16	H29	1.100209
C16	H30	1.090270
C17	C19	1.555530
C17	H31	1.091578
C18	C20	1.564800
C18	H32	1.091317
C21	H35	1.097262
C22	H36	1.097119

Solvation input


CPCM Dielectric	-0.04805267Eh
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	-3520.30235471	Eh
Nuclear Repulsion	3006.10355085	Eh
Electronic Energy	-6526.40590556	Eh
One Electron Energy	-10835.09788870	Eh
Two Electron Energy	4308.69198313	Eh
Potential Energy	-7033.41175032	Eh
Kinetic Energy	3513.10939561	Eh
Virial Ratio	2.00204746
Dispersion correction	-0.024549865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70443	-0.72532	-0.02088
y	-25.88487	25.66731	-0.21756
z	0.15773	-0.12916	0.02857
μ [Debye]			0.56026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30235471	Eh
Final Single Point Energy	-3520.32690458
CPCM Dielectric	-0.04805267	Eh
Nuclear Repulsion	3006.10355085	Eh
Dispersion correction	-0.024549865	Eh

Report data

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