triforine_RS_CONF14_gas

Title:	triforine_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213157
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_CONF14_gas
Cl	5.326296	0.502546	0.819800
Cl	3.594642	1.784747	-1.091061
Cl	2.972233	1.897662	1.711726
Cl	-3.309804	1.438361	-1.454738
Cl	-5.335922	0.021491	0.027033
Cl	-3.225672	1.388157	1.421602
O	2.918812	-3.240474	0.269203
O	-3.139340	-3.642616	-0.041800
N	1.411062	-0.306198	0.278153
N	-1.370271	-0.521946	0.078522
N	3.365937	-1.239269	-0.711453
N	-3.140176	-1.656388	-1.151441
C	-0.675798	-1.109386	1.211280
C	0.600329	-0.328994	1.470702
C	-0.556717	-0.578503	-1.117071
C	0.736073	0.192561	-0.892334
C	2.814587	-0.443721	0.353155
C	-2.761588	-0.844129	-0.029478
C	3.638369	0.879277	0.440971
C	-3.621182	0.446067	-0.011843
C	3.347567	-2.595071	-0.651818
C	-3.292952	-3.002090	-1.049177
H	-0.435755	-2.168811	1.042472
H	-1.310847	-1.044541	2.096057
H	-0.310730	-1.614794	-1.394663
H	-1.077645	-0.122680	-1.958531
H	1.157924	-0.808125	2.277123
H	0.330571	0.680114	1.807563
H	0.503251	1.262824	-0.810143
H	1.368092	0.062202	-1.770777
H	3.034604	-0.955725	1.294819
H	-3.066303	-1.392945	0.865191
H	3.734094	-0.794228	-1.535793
H	-3.266288	-1.225739	-2.052926
H	3.785905	-3.048137	-1.557664
H	-3.581180	-3.450955	-2.014425

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	1.770462
Cl2	C19	1.780143
Cl3	C19	1.759450
Cl4	C20	1.778637
Cl5	C20	1.766949
Cl6	C20	1.760320
O7	C21	1.203601
O8	C22	1.203611
N9	C14	1.442214
N9	C16	1.440281
N9	C17	1.412239
N10	C13	1.452763
N10	C15	1.447243
N10	C18	1.432211
N11	C17	1.438845
N11	C21	1.357237
N11	H33	1.006547
N12	C18	1.435930
N12	C22	1.358202
N12	H34	1.006995
C13	C14	1.518161
C13	H23	1.099317
C13	H24	1.091019
C14	H28	1.097517
C14	H27	1.091235
C15	C16	1.521957
C15	H25	1.100666
C15	H26	1.089585
C16	H29	1.098373
C16	H30	1.090002
C17	C19	1.560978
C17	H31	1.094206
C18	C20	1.550425
C18	H32	1.092924
C21	H35	1.103615
C22	H36	1.102841

Total SCF energy

	Value	Units
Total Energy	-3520.27804448	Eh
Nuclear Repulsion	3016.59974926	Eh
Electronic Energy	-6536.87779374	Eh
One Electron Energy	-10856.81139341	Eh
Two Electron Energy	4319.93359967	Eh
Potential Energy	-7033.44092916	Eh
Kinetic Energy	3513.16288467	Eh
Virial Ratio	2.00202529
Dispersion correction	-0.025242919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72691	-0.41316	0.31375
y	-23.08641	23.96433	0.87792
z	-5.72321	4.12359	-1.59963
μ [Debye]			4.70609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27804448	Eh
Final Single Point Energy	-3520.3032874
Nuclear Repulsion	3016.59974926	Eh
Dispersion correction	-0.025242919	Eh

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