tri-allate_CONF1_gas

Title:	tri-allate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365710
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_CONF1_gas
Cl	-3.568665	1.721534	-0.205172
Cl	-3.900262	-1.346292	-0.740858
Cl	-1.364808	-1.847861	0.540267
S	0.179679	1.432468	-0.122262
O	1.198488	-0.140971	1.740123
N	2.547948	0.177008	-0.049233
C	2.797821	0.791384	-1.352827
C	3.570794	-0.744488	0.473781
C	2.799753	-0.243905	-2.471209
C	4.062650	1.643597	-1.342177
C	3.068364	-2.178950	0.604084
C	4.232102	-0.233540	1.748878
C	1.416196	0.355744	0.660726
C	-1.202883	1.179092	1.031021
C	-2.386894	0.594489	0.334845
C	-2.549235	-0.703856	0.079375
H	1.973754	1.474334	-1.558383
H	4.344986	-0.759694	-0.295342
H	3.620600	-0.956584	-2.375325
H	1.863372	-0.801013	-2.483109
H	2.910011	0.248115	-3.437888
H	4.158409	2.172984	-2.290261
H	4.968933	1.050291	-1.213185
H	4.024929	2.386067	-0.545537
H	3.913251	-2.841079	0.798371
H	2.357628	-2.294397	1.418022
H	2.593166	-2.511211	-0.319394
H	5.076861	-0.874904	2.004585
H	3.545040	-0.232016	2.591328
H	4.614134	0.778352	1.612532
H	-1.465414	2.140296	1.467204
H	-0.838120	0.532682	1.830692

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	1.720009
Cl2	C16	1.706101
Cl3	C16	1.709981
S4	C13	1.816970
S4	C14	1.818169
O5	C13	1.207982
N6	C7	1.462618
N6	C13	1.347906
N6	C8	1.472723
C7	C10	1.525180
C7	C9	1.524010
C7	H17	1.089844
C8	C12	1.524555
C8	C11	1.525482
C8	H18	1.091400
C9	H19	1.091281
C9	H21	1.090279
C9	H20	1.089642
C10	H23	1.090871
C10	H22	1.090084
C10	H24	1.089642
C11	H25	1.090870
C11	H26	1.086724
C11	H27	1.090423
C12	H30	1.090167
C12	H29	1.087096
C12	H28	1.091032
C14	C15	1.492750
C14	H32	1.091042
C14	H31	1.087700
C15	C16	1.333161

Total SCF energy

	Value	Units
Total Energy	-2299.56406918	Eh
Nuclear Repulsion	1712.75139680	Eh
Electronic Energy	-4012.31546599	Eh
One Electron Energy	-6572.44528161	Eh
Two Electron Energy	2560.12981562	Eh
Potential Energy	-4594.14507853	Eh
Kinetic Energy	2294.58100935	Eh
Virial Ratio	2.00217166
Dispersion correction	-0.017107525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	57.12551	-55.85309	1.27242
y	1.51353	-1.34281	0.17072
z	-2.16533	1.58958	-0.57575
μ [Debye]			3.57634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56406918	Eh
Final Single Point Energy	-2299.58117671
Nuclear Repulsion	1712.7513968	Eh
Dispersion correction	-0.017107525	Eh

Report data

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