tri-allate_CONF11_water

Title:	tri-allate_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365683
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_CONF11_water
Cl	-2.223448	1.999635	0.214718
Cl	-3.329700	-0.136636	2.183243
Cl	-2.625384	-2.253075	0.375877
S	0.087023	0.755129	-1.769068
O	0.502690	-1.172723	-0.045479
N	2.335574	0.094165	-0.484262
C	2.960806	1.209423	-1.208084
C	3.189981	-0.641782	0.468726
C	4.110066	0.735606	-2.086972
C	3.376488	2.326565	-0.261946
C	3.412472	-2.096831	0.079134
C	2.745598	-0.482738	1.916663
C	1.049493	-0.249829	-0.622790
C	-1.545636	0.019087	-1.510349
C	-2.141495	0.324577	-0.178214
C	-2.633199	-0.567549	0.681020
H	2.214477	1.631046	-1.881425
H	4.160941	-0.153334	0.395025
H	4.495733	1.579557	-2.659086
H	4.940792	0.330036	-1.508240
H	3.780419	-0.023625	-2.795678
H	4.153959	2.011815	0.435270
H	2.526459	2.694216	0.312502
H	3.775103	3.161132	-0.839157
H	3.723682	-2.183566	-0.961704
H	4.211636	-2.509496	0.695584
H	2.530335	-2.714689	0.229106
H	3.518619	-0.886691	2.571090
H	1.820415	-1.009647	2.137878
H	2.615288	0.568404	2.174915
H	-1.512819	-1.049307	-1.703107
H	-2.165085	0.469379	-2.290054

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	1.722478
Cl2	C16	1.710986
Cl3	C16	1.712942
S4	C14	1.809494
S4	C13	1.802843
O5	C13	1.218201
N6	C13	1.338479
N6	C7	1.469229
N6	C8	1.476420
C7	C10	1.521833
C7	C9	1.522414
C7	H17	1.090028
C8	C12	1.522922
C8	C11	1.522646
C8	H18	1.089393
C9	H21	1.089662
C9	H19	1.090095
C9	H20	1.090653
C10	H24	1.090215
C10	H22	1.090706
C10	H23	1.089820
C11	H25	1.089825
C11	H26	1.090397
C11	H27	1.087385
C12	H30	1.090218
C12	H28	1.090419
C12	H29	1.087443
C14	H32	1.092895
C14	C15	1.490958
C14	H31	1.086139
C15	C16	1.332646

Solvation input


CPCM Dielectric	-0.02002932Eh
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	-2299.56891332	Eh
Nuclear Repulsion	1723.35520491	Eh
Electronic Energy	-4022.92411823	Eh
One Electron Energy	-6594.67945808	Eh
Two Electron Energy	2571.75533984	Eh
Potential Energy	-4594.13042438	Eh
Kinetic Energy	2294.56151106	Eh
Virial Ratio	2.00218229
Dispersion correction	-0.017153646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.98155	-52.13204	1.84951
y	2.21715	-1.38855	0.82860
z	-8.85496	7.88280	-0.97216
μ [Debye]			5.71332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56891332	Eh
Final Single Point Energy	-2299.58606697
CPCM Dielectric	-0.02002932	Eh
Nuclear Repulsion	1723.35520491	Eh
Dispersion correction	-0.017153646	Eh

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