tri-allate_CONF28_gas

Title:	tri-allate_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365707
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16Cl3NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tri-allate_CONF28_gas
Cl	-1.730471	0.884896	1.305783
Cl	-4.403630	1.879774	0.028796
Cl	-4.153063	-0.048636	-2.091941
S	0.029829	-0.329120	-1.367879
O	0.777479	-1.452032	0.901139
N	2.435419	-0.353709	-0.184421
C	2.884174	0.453516	-1.319016
C	3.420229	-0.644732	0.871446
C	3.996486	-0.238238	-2.099537
C	3.264147	1.866200	-0.890671
C	3.722994	-2.132755	1.009136
C	3.072280	0.009322	2.204417
C	1.169599	-0.792072	-0.030881
C	-1.521326	-0.952840	-0.667603
C	-2.353656	0.152988	-0.117373
C	-3.489036	0.607217	-0.649453
H	2.044368	0.552491	-2.006197
H	4.340420	-0.170639	0.525691
H	4.914354	-0.340018	-1.518764
H	3.686402	-1.231415	-2.423367
H	4.242001	0.343099	-2.988506
H	3.512936	2.467305	-1.765463
H	4.132889	1.880939	-0.230684
H	2.435272	2.350506	-0.375258
H	4.579152	-2.269465	1.671075
H	2.883823	-2.683254	1.426998
H	3.977472	-2.571450	0.043915
H	2.875825	1.074383	2.078241
H	3.915079	-0.092874	2.889502
H	2.202989	-0.446916	2.671089
H	-1.266058	-1.663971	0.119513
H	-2.043358	-1.486155	-1.457884

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	C15	1.717388
Cl2	C16	1.707602
Cl3	C16	1.718094
S4	C13	1.816855
S4	C14	1.812593
O5	C13	1.207463
N6	C13	1.348346
N6	C8	1.472888
N6	C7	1.462976
C7	C10	1.524315
C7	C9	1.524787
C7	H17	1.089627
C8	H18	1.091358
C8	C11	1.524742
C8	C12	1.525014
C9	H19	1.090935
C9	H20	1.089687
C9	H21	1.090182
C10	H23	1.091106
C10	H22	1.090176
C10	H24	1.089604
C11	H26	1.087136
C11	H27	1.090350
C11	H25	1.090807
C12	H29	1.090915
C12	H28	1.090353
C12	H30	1.087016
C14	H32	1.086962
C14	H31	1.091064
C14	C15	1.489423
C15	C16	1.333612

Total SCF energy

	Value	Units
Total Energy	-2299.56573064	Eh
Nuclear Repulsion	1685.51886449	Eh
Electronic Energy	-3985.08459512	Eh
One Electron Energy	-6517.99637673	Eh
Two Electron Energy	2532.91178160	Eh
Potential Energy	-4594.14066869	Eh
Kinetic Energy	2294.57493806	Eh
Virial Ratio	2.00217504
Dispersion correction	-0.016461034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.00600	-59.69485	1.31114
y	-8.87626	9.01902	0.14277
z	2.71176	-3.23513	-0.52338
μ [Debye]			3.60667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56573064	Eh
Final Single Point Energy	-2299.58219167
Nuclear Repulsion	1685.51886449	Eh
Dispersion correction	-0.016461034	Eh

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