tri-allate_CONF24_gas

Title:	tri-allate_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365708
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_CONF24_gas
Cl	-1.845188	-1.338751	0.311230
Cl	-4.497028	-0.843254	-1.259318
Cl	-4.022104	1.995375	-1.240728
S	0.106295	1.321227	-0.641233
O	0.850289	0.272949	1.663517
N	2.411628	0.126596	0.028369
C	2.822756	0.373369	-1.353353
C	3.360401	-0.587987	0.899043
C	3.017822	-0.927265	-2.124423
C	4.043798	1.283586	-1.422126
C	2.848408	-1.958289	1.329472
C	3.844118	0.256395	2.072911
C	1.209378	0.475727	0.528586
C	-1.414867	1.332738	0.344784
C	-2.346167	0.253950	-0.088798
C	-3.478585	0.435993	-0.768661
H	2.012032	0.906626	-1.849112
H	4.232345	-0.765608	0.267256
H	3.246399	-0.710924	-3.168140
H	3.841092	-1.524972	-1.730271
H	2.112274	-1.532553	-2.097091
H	4.268771	1.525259	-2.461096
H	4.936060	0.819468	-0.999407
H	3.862273	2.218001	-0.891755
H	3.652515	-2.510121	1.818034
H	2.018674	-1.883581	2.027691
H	2.522061	-2.541363	0.467964
H	3.057171	0.436495	2.800875
H	4.224964	1.219213	1.730984
H	4.660017	-0.260368	2.580055
H	-1.865651	2.315247	0.231239
H	-1.134744	1.200019	1.390591

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	1.716886
Cl2	C16	1.707174
Cl3	C16	1.717537
S4	C13	1.816628
S4	C14	1.812814
O5	C13	1.207531
N6	C7	1.462559
N6	C13	1.348152
N6	C8	1.472709
C7	C10	1.524522
C7	C9	1.524549
C7	H17	1.089685
C8	H18	1.091325
C8	C11	1.524839
C8	C12	1.524772
C9	H19	1.090136
C9	H20	1.091047
C9	H21	1.089559
C10	H24	1.089668
C10	H22	1.090173
C10	H23	1.090976
C11	H25	1.090779
C11	H26	1.086991
C11	H27	1.090263
C12	H30	1.090839
C12	H29	1.090402
C12	H28	1.087039
C14	H31	1.086933
C14	H32	1.090777
C14	C15	1.489663
C15	C16	1.333313

Total SCF energy

	Value	Units
Total Energy	-2299.56558952	Eh
Nuclear Repulsion	1690.38283566	Eh
Electronic Energy	-3989.94842518	Eh
One Electron Energy	-6527.72405481	Eh
Two Electron Energy	2537.77562963	Eh
Potential Energy	-4594.14884663	Eh
Kinetic Energy	2294.58325711	Eh
Virial Ratio	2.00217135
Dispersion correction	-0.016572341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	60.49050	-59.21650	1.27401
y	-2.68007	2.80296	0.12289
z	5.90254	-6.42702	-0.52448
μ [Debye]			3.51585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56558952	Eh
Final Single Point Energy	-2299.58216186
Nuclear Repulsion	1690.38283566	Eh
Dispersion correction	-0.016572341	Eh

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