tri-allate_CONF4_octanol

Title:	tri-allate_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365688
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_CONF4_octanol
Cl	-1.461555	1.103235	1.324941
Cl	-4.307671	1.184258	0.048426
Cl	-3.861879	-1.360518	-1.214983
S	0.340101	-0.818732	-0.869671
O	1.386855	-0.820573	1.552970
N	2.754195	-0.000894	-0.059202
C	2.987374	0.358806	-1.462594
C	3.855395	0.261390	0.886645
C	4.142886	-0.432563	-2.060695
C	3.155646	1.863070	-1.628995
C	4.429583	-1.011197	1.495682
C	3.509032	1.313554	1.932743
C	1.609007	-0.525410	0.395864
C	-1.057019	-1.315814	0.173080
C	-2.025153	-0.198960	0.351038
C	-3.240078	-0.129540	-0.193547
H	2.100949	0.082307	-2.032710
H	4.646019	0.691897	0.272845
H	3.979572	-1.505970	-1.958351
H	4.223485	-0.209125	-3.124942
H	5.103237	-0.185934	-1.605186
H	3.246467	2.108649	-2.687652
H	4.049406	2.241133	-1.129984
H	2.290296	2.398511	-1.236311
H	5.348214	-0.770673	2.033170
H	3.749275	-1.485314	2.201424
H	4.683699	-1.738272	0.722750
H	4.414883	1.594377	2.472364
H	2.785528	0.960540	2.665886
H	3.111875	2.216807	1.467317
H	-0.675506	-1.648897	1.138023
H	-1.521724	-2.173984	-0.304822

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	1.721000
Cl2	C16	1.710079
Cl3	C16	1.716180
S4	C14	1.812833
S4	C13	1.815968
O5	C13	1.214647
N6	C7	1.467401
N6	C13	1.339275
N6	C8	1.475148
C7	H17	1.089602
C7	C10	1.522766
C7	C9	1.522891
C8	H18	1.089575
C8	C12	1.523594
C8	C11	1.523186
C9	H21	1.091141
C9	H20	1.090432
C9	H19	1.090572
C10	H22	1.090556
C10	H23	1.091215
C10	H24	1.090747
C11	H27	1.091163
C11	H25	1.091159
C11	H26	1.088888
C12	H30	1.090973
C12	H28	1.091155
C12	H29	1.088841
C14	C15	1.488729
C14	H32	1.086645
C14	H31	1.089776
C15	C16	1.333205

Solvation input


CPCM Dielectric	-0.01510652Eh
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	-2299.58103929	Eh
Nuclear Repulsion	1685.18058301	Eh
Electronic Energy	-3984.76162230	Eh
One Electron Energy	-6517.64642180	Eh
Two Electron Energy	2532.88479951	Eh
Potential Energy	-4594.12388180	Eh
Kinetic Energy	2294.54284251	Eh
Virial Ratio	2.00219573
Dispersion correction	-0.016492753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.63529	-59.99492	1.64036
y	1.24636	-1.10610	0.14026
z	-1.17751	0.06836	-1.10915
μ [Debye]			5.04575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.58103929	Eh
Final Single Point Energy	-2299.59753204
CPCM Dielectric	-0.01510652	Eh
Nuclear Repulsion	1685.18058301	Eh
Dispersion correction	-0.016492753	Eh

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