triforine_RR_CONF4_gas

Title:	triforine_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432742
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_RR_CONF4_gas
Cl	3.738551	1.883279	0.666057
Cl	3.293027	-0.348529	2.433233
Cl	5.384880	-0.445334	0.460516
Cl	-5.360860	-0.426332	-0.654551
Cl	-3.355901	1.489589	-1.433835
Cl	-3.115705	-1.263753	-2.242257
O	3.433989	-2.178733	-2.480589
O	-3.120032	-1.321744	3.031256
N	1.401699	-0.521169	0.150662
N	-1.427569	-0.488773	0.092293
N	3.105316	-0.123720	-1.552932
N	-3.313068	0.279046	1.428687
C	-0.684441	0.658703	0.563619
C	0.672728	0.703854	-0.116468
C	-0.707948	-1.719918	0.360625
C	0.647053	-1.674721	-0.314999
C	2.780740	-0.575926	-0.223026
C	-2.836949	-0.535323	0.344781
C	3.735890	0.102564	0.797408
C	-3.632457	-0.197345	-0.941167
C	3.405758	-0.978014	-2.565553
C	-3.404441	-0.200874	2.694805
H	-0.533547	0.635429	1.653232
H	-1.209618	1.581711	0.320800
H	-0.581359	-1.894601	1.438102
H	-1.267795	-2.561441	-0.049893
H	1.213709	1.559773	0.281032
H	0.520360	0.867214	-1.194710
H	0.501553	-1.659615	-1.405156
H	1.194552	-2.585938	-0.069074
H	3.069342	-1.628289	-0.184449
H	-3.116795	-1.565507	0.580932
H	3.106306	0.863999	-1.748276
H	-3.530164	1.248350	1.262935
H	3.624501	-0.434460	-3.499894
H	-3.779380	0.564668	3.394301

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	1.785555
Cl2	C19	1.753721
Cl3	C19	1.769988
Cl4	C20	1.766907
Cl5	C20	1.779031
Cl6	C20	1.759856
O7	C21	1.204052
O8	C22	1.204341
N9	C17	1.429823
N9	C16	1.454996
N9	C14	1.450324
N10	C18	1.432574
N10	C15	1.451060
N10	C13	1.446060
N11	H33	1.006851
N11	C21	1.358486
N11	C17	1.441697
N12	C22	1.357102
N12	H34	1.007052
N12	C18	1.436920
C13	H24	1.089365
C13	H23	1.100258
C13	C14	1.518705
C14	H27	1.087779
C14	H28	1.101140
C15	H25	1.098861
C15	H26	1.090924
C15	C16	1.514773
C16	H29	1.099928
C16	H30	1.091124
C17	H31	1.091901
C17	C19	1.553688
C18	H32	1.093325
C18	C20	1.549427
C21	H35	1.102857
C22	H36	1.102691

Total SCF energy

	Value	Units
Total Energy	-3520.28043809	Eh
Nuclear Repulsion	3003.70403152	Eh
Electronic Energy	-6523.98446961	Eh
One Electron Energy	-10830.87235507	Eh
Two Electron Energy	4306.88788547	Eh
Potential Energy	-7033.44392001	Eh
Kinetic Energy	3513.16348193	Eh
Virial Ratio	2.00202580
Dispersion correction	-0.024998438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77227	1.36167	-0.41060
y	-4.83277	6.70393	1.87116
z	1.87967	-2.16923	-0.28956
μ [Debye]			4.92459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.28043809	Eh
Final Single Point Energy	-3520.30543652
Nuclear Repulsion	3003.70403152	Eh
Dispersion correction	-0.024998438	Eh

Report data

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