tri-allate_CONF7_octanol

Title:	tri-allate_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365686
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_octanol
Cl	-1.468827	-1.723324	0.365989
Cl	-4.317275	-1.013032	-0.690653
Cl	-3.865353	1.777956	-0.160614
S	0.335349	1.123226	-0.241205
O	1.400544	-0.267912	1.732721
N	2.777558	0.052210	-0.038233
C	3.010914	0.585005	-1.386092
C	3.909166	-0.637614	0.611915
C	3.322671	-0.525647	-2.379858
C	4.069442	1.678853	-1.381343
C	3.641456	-2.115320	0.867717
C	4.418227	0.093872	1.847869
C	1.620451	0.177533	0.624233
C	-1.056508	0.900500	0.897948
C	-2.029467	-0.096686	0.374517
C	-3.246078	0.178604	-0.095845
H	2.085267	1.046853	-1.728425
H	4.713217	-0.594090	-0.122559
H	2.534248	-1.278650	-2.387566
H	3.390907	-0.105429	-3.383926
H	4.271995	-1.022141	-2.173148
H	4.155683	2.108603	-2.379933
H	5.055782	1.303384	-1.104070
H	3.801715	2.483362	-0.695680
H	3.275641	-2.611853	-0.032056
H	4.573763	-2.603999	1.154920
H	2.922677	-2.282777	1.667167
H	3.725503	0.041974	2.685525
H	4.615354	1.144413	1.630279
H	5.358682	-0.356421	2.169065
H	-1.518737	1.874780	1.038211
H	-0.666651	0.582309	1.865375

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	1.720564
Cl2	C16	1.709168
Cl3	C16	1.716282
S4	C14	1.812331
S4	C13	1.815160
O5	C13	1.214712
N6	C13	1.339203
N6	C7	1.468009
N6	C8	1.476173
C7	H17	1.089641
C7	C10	1.522172
C7	C9	1.522600
C8	C11	1.523390
C8	H18	1.089883
C8	C12	1.523744
C9	H20	1.090592
C9	H21	1.091078
C9	H19	1.090268
C10	H24	1.090434
C10	H22	1.090552
C10	H23	1.091203
C11	H25	1.090852
C11	H26	1.091095
C11	H27	1.088028
C12	H29	1.090798
C12	H28	1.088222
C12	H30	1.091048
C14	H32	1.090481
C14	H31	1.087452
C14	C15	1.488291
C15	C16	1.333104

Solvation input


CPCM Dielectric	-0.01501599Eh
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	-2299.58110497	Eh
Nuclear Repulsion	1682.28120786	Eh
Electronic Energy	-3981.86231282	Eh
One Electron Energy	-6511.84508651	Eh
Two Electron Energy	2529.98277369	Eh
Potential Energy	-4594.12925613	Eh
Kinetic Energy	2294.54815116	Eh
Virial Ratio	2.00219344
Dispersion correction	-0.016404317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.23268	-60.56817	1.66452
y	0.95835	-0.37064	0.58772
z	-1.00956	0.05808	-0.95148
μ [Debye]			5.09714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.58110497	Eh
Final Single Point Energy	-2299.59750928
CPCM Dielectric	-0.01501599	Eh
Nuclear Repulsion	1682.28120786	Eh
Dispersion correction	-0.016404317	Eh

Report data

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