tri-allate_CONF7_water

Title:	tri-allate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365672
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_CONF7_water
Cl	-1.442469	-1.707746	0.367061
Cl	-4.296932	-1.033804	-0.688367
Cl	-3.881974	1.762174	-0.158238
S	0.341396	1.139995	-0.230546
O	1.395206	-0.266362	1.738922
N	2.769048	0.045295	-0.037161
C	3.004960	0.581916	-1.384458
C	3.904406	-0.643452	0.609370
C	3.326823	-0.524996	-2.378904
C	4.061499	1.677402	-1.375001
C	3.642585	-2.121923	0.864519
C	4.420169	0.087474	1.842525
C	1.616129	0.179659	0.627395
C	-1.059702	0.920974	0.897425
C	-2.021299	-0.087670	0.375026
C	-3.241630	0.171978	-0.094155
H	2.079099	1.040436	-1.729848
H	4.705210	-0.598261	-0.127943
H	2.540786	-1.279516	-2.399566
H	3.404496	-0.097435	-3.378691
H	4.274905	-1.019656	-2.164021
H	4.153204	2.101125	-2.375218
H	5.045237	1.302332	-1.089201
H	3.788883	2.484571	-0.695123
H	3.282501	-2.619728	-0.036382
H	4.577810	-2.603193	1.153085
H	2.924376	-2.294410	1.663314
H	3.733520	0.036769	2.684894
H	4.619559	1.136727	1.622752
H	5.360659	-0.366659	2.156598
H	-1.528365	1.894833	1.017435
H	-0.682782	0.619693	1.874755

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	1.720394
Cl2	C16	1.708994
Cl3	C16	1.715480
S4	C13	1.811975
S4	C14	1.812006
O5	C13	1.217881
N6	C13	1.337502
N6	C7	1.469294
N6	C8	1.476961
C7	H17	1.089382
C7	C10	1.521990
C7	C9	1.522423
C8	C11	1.523000
C8	H18	1.089477
C8	C12	1.523462
C9	H20	1.090145
C9	H21	1.090744
C9	H19	1.089762
C10	H24	1.089989
C10	H22	1.090131
C10	H23	1.090917
C11	H25	1.090455
C11	H26	1.090659
C11	H27	1.087957
C12	H29	1.090407
C12	H28	1.087954
C12	H30	1.090596
C14	H32	1.089960
C14	H31	1.087405
C14	C15	1.488265
C15	C16	1.332950

Solvation input


CPCM Dielectric	-0.01905248Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.56916512	Eh
Nuclear Repulsion	1683.33188222	Eh
Electronic Energy	-3982.90104735	Eh
One Electron Energy	-6514.03456712	Eh
Two Electron Energy	2531.13351977	Eh
Potential Energy	-4594.12471782	Eh
Kinetic Energy	2294.55555269	Eh
Virial Ratio	2.00218500
Dispersion correction	-0.016422753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.14233	-60.42788	1.71446
y	1.00164	-0.35263	0.64901
z	-1.06613	-0.00370	-1.06983
μ [Debye]			5.39503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56916512	Eh
Final Single Point Energy	-2299.58558788
CPCM Dielectric	-0.01905248	Eh
Nuclear Repulsion	1683.33188222	Eh
Dispersion correction	-0.016422753	Eh

Report data

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