triforine_RR_CONF3_gas

Title:	triforine_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213178
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_CONF3_gas
Cl	4.220814	0.121219	-1.931148
Cl	4.860761	1.335339	0.594472
Cl	4.153415	-1.458821	0.474730
Cl	-3.532394	-0.813196	1.779474
Cl	-2.975457	1.767638	0.651094
Cl	-5.281907	0.278771	-0.222294
O	0.976993	2.633848	1.309082
O	-2.856753	-1.833694	-3.310519
N	1.497355	-0.339961	-0.791360
N	-1.338457	-0.384253	-0.762947
N	2.054444	0.628499	1.375057
N	-3.217612	-1.818712	-1.065528
C	-0.645104	0.723283	-1.388336
C	0.719708	0.248519	-1.865117
C	-0.621088	-1.013475	0.320392
C	0.776252	-1.415930	-0.147216
C	2.334974	0.530752	-0.032107
C	-2.747761	-0.472802	-0.864515
C	3.831309	0.148041	-0.216213
C	-3.589235	0.162452	0.287250
C	1.418153	1.695281	1.921944
C	-3.207117	-2.384188	-2.298634
H	-0.517645	1.579374	-0.714241
H	-1.227885	1.065343	-2.246209
H	-0.549983	-0.362146	1.201936
H	-1.145229	-1.918806	0.631419
H	1.274735	1.074664	-2.311323
H	0.585308	-0.504274	-2.647602
H	0.679074	-2.230631	-0.871721
H	1.344607	-1.817675	0.690694
H	2.255779	1.543868	-0.434985
H	-3.032516	0.105320	-1.747995
H	2.406299	-0.083330	1.994752
H	-3.507457	-2.376030	-0.279110
H	1.341902	1.602635	3.018108
H	-3.570073	-3.426038	-2.271571

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	1.758817
Cl2	C19	1.768236
Cl3	C19	1.778527
Cl4	C20	1.783775
Cl5	C20	1.756624
Cl6	C20	1.771526
O7	C21	1.204629
O8	C22	1.204039
N9	C14	1.450516
N9	C16	1.446589
N9	C17	1.426959
N10	C13	1.448615
N10	C15	1.443663
N10	C18	1.415731
N11	C17	1.438180
N11	C21	1.357194
N11	H33	1.007236
N12	C18	1.439667
N12	C22	1.356622
N12	H34	1.006512
C13	C14	1.521655
C13	H23	1.097060
C13	H24	1.092055
C14	H28	1.094095
C14	H27	1.090720
C15	C16	1.527477
C15	H25	1.098365
C15	H26	1.091369
C16	H29	1.094572
C16	H30	1.089275
C17	C19	1.555436
C17	H31	1.093154
C18	C20	1.561470
C18	H32	1.093548
C21	H35	1.102712
C22	H36	1.103595

Total SCF energy

	Value	Units
Total Energy	-3520.27559757	Eh
Nuclear Repulsion	3052.17269990	Eh
Electronic Energy	-6572.44829747	Eh
One Electron Energy	-10928.08291758	Eh
Two Electron Energy	4355.63462011	Eh
Potential Energy	-7033.42786734	Eh
Kinetic Energy	3513.15226978	Eh
Virial Ratio	2.00202762
Dispersion correction	-0.026480482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20473	5.21978	0.01505
y	-7.07251	5.85612	-1.21639
z	-6.76259	8.02896	1.26638
μ [Debye]			4.46340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27559757	Eh
Final Single Point Energy	-3520.30207805
Nuclear Repulsion	3052.1726999	Eh
Dispersion correction	-0.026480482	Eh

Report data

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