tri-allate_CONF24_octanol

Title:	tri-allate_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365693
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_octanol
Cl	-2.438739	-0.050728	2.107522
Cl	-3.656045	-1.734907	-0.220001
Cl	-2.644609	0.158594	-2.141373
S	0.093069	1.470600	-0.765598
O	0.650269	0.248590	1.483701
N	2.335273	0.208965	-0.037400
C	2.857386	0.610807	-1.348210
C	3.177282	-0.684437	0.780669
C	2.919769	-0.567087	-2.309655
C	4.191950	1.335254	-1.227359
C	2.547241	-2.051609	1.018325
C	3.660471	-0.029795	2.068408
C	1.112121	0.541868	0.398682
C	-1.400967	1.666695	0.241868
C	-2.190745	0.413399	0.470281
C	-2.759527	-0.305803	-0.497002
H	2.164554	1.339441	-1.770109
H	4.062371	-0.861474	0.169695
H	3.239371	-0.226379	-3.295227
H	3.629869	-1.328311	-1.981581
H	1.941399	-1.035781	-2.420932
H	4.477731	1.725847	-2.204559
H	5.000583	0.683783	-0.893334
H	4.122515	2.179091	-0.540519
H	3.299721	-2.724024	1.433225
H	1.714223	-2.019717	1.717735
H	2.196081	-2.492161	0.084311
H	2.858326	0.121522	2.788733
H	4.129388	0.934669	1.869357
H	4.410367	-0.668264	2.538354
H	-2.002563	2.392972	-0.310356
H	-1.141167	2.131611	1.189751

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	1.719730
Cl2	C16	1.709623
Cl3	C16	1.712550
S4	C14	1.812618
S4	C13	1.804594
O5	C13	1.215148
N6	C13	1.340557
N6	C7	1.467073
N6	C8	1.475257
C7	C10	1.523315
C7	C9	1.521743
C7	H17	1.090377
C8	C11	1.524005
C8	C12	1.523253
C8	H18	1.089960
C9	H19	1.090678
C9	H20	1.091484
C9	H21	1.090534
C10	H23	1.090814
C10	H22	1.090483
C10	H24	1.090244
C11	H25	1.091105
C11	H26	1.088168
C11	H27	1.090771
C12	H28	1.088670
C12	H29	1.090732
C12	H30	1.091254
C14	H32	1.087256
C14	C15	1.498890
C14	H31	1.092862
C15	C16	1.332817

Solvation input


CPCM Dielectric	-0.01610472Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.57764558	Eh
Nuclear Repulsion	1723.82191364	Eh
Electronic Energy	-4023.39955922	Eh
One Electron Energy	-6595.35402649	Eh
Two Electron Energy	2571.95446727	Eh
Potential Energy	-4594.12935556	Eh
Kinetic Energy	2294.55170998	Eh
Virial Ratio	2.00219038
Dispersion correction	-0.016975844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.91827	-53.17012	1.74815
y	2.01264	-1.47648	0.53616
z	-0.53433	-0.59795	-1.13228
μ [Debye]			5.46668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.57764558	Eh
Final Single Point Energy	-2299.59462143
CPCM Dielectric	-0.01610472	Eh
Nuclear Repulsion	1723.82191364	Eh
Dispersion correction	-0.016975844	Eh

Report data

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