tri-allate_CONF30_octanol

Title:	tri-allate_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365689
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_CONF30_octanol
Cl	-2.782657	1.922310	0.697837
Cl	-4.661159	-0.033446	-0.860282
Cl	-2.691784	-2.126015	-0.659980
S	0.265601	0.325348	-0.301059
O	1.622470	-0.413365	1.815025
N	2.914449	0.101875	0.020962
C	3.023894	0.519100	-1.380929
C	4.173394	-0.175477	0.737541
C	3.637379	-0.576707	-2.243020
C	3.759574	1.845450	-1.515700
C	4.314918	-1.635059	1.149913
C	4.430028	0.794559	1.883842
C	1.746712	-0.049426	0.660598
C	-0.986624	-0.105203	0.951985
C	-2.319414	0.288041	0.414504
C	-3.129892	-0.513564	-0.277048
H	2.015067	0.683610	-1.761015
H	4.954274	0.009986	0.000602
H	4.675795	-0.782118	-1.978836
H	3.071345	-1.504974	-2.161795
H	3.624914	-0.269431	-3.289066
H	3.280457	2.624488	-0.922357
H	3.747246	2.165402	-2.557880
H	4.804923	1.775226	-1.211427
H	4.135482	-2.300283	0.304008
H	5.333911	-1.813073	1.496528
H	3.639368	-1.916058	1.955022
H	3.750610	0.651001	2.721463
H	4.346194	1.829132	1.548401
H	5.445894	0.651871	2.254479
H	-0.787447	0.434545	1.875635
H	-0.949498	-1.171253	1.164950

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	1.722123
Cl2	C16	1.707470
Cl3	C16	1.714227
S4	C13	1.805251
S4	C14	1.823064
O5	C13	1.216795
N6	C7	1.466749
N6	C13	1.340013
N6	C8	1.474907
C7	H17	1.090532
C7	C10	1.522693
C7	C9	1.523272
C8	H18	1.089610
C8	C11	1.523305
C8	C12	1.523429
C9	H21	1.090315
C9	H19	1.091006
C9	H20	1.090262
C10	H24	1.090994
C10	H23	1.090257
C10	H22	1.090188
C11	H26	1.090953
C11	H27	1.087901
C11	H25	1.090997
C12	H29	1.090821
C12	H30	1.090741
C12	H28	1.088038
C14	H32	1.087748
C14	C15	1.489918
C14	H31	1.088177
C15	C16	1.333300

Solvation input


CPCM Dielectric	-0.01498244Eh
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	-2299.58066999	Eh
Nuclear Repulsion	1659.73760153	Eh
Electronic Energy	-3959.31827152	Eh
One Electron Energy	-6466.45710018	Eh
Two Electron Energy	2507.13882866	Eh
Potential Energy	-4594.11778248	Eh
Kinetic Energy	2294.53711249	Eh
Virial Ratio	2.00219807
Dispersion correction	-0.015892407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	65.48159	-63.78451	1.69708
y	1.21106	-1.10901	0.10205
z	0.80960	-1.80027	-0.99068
μ [Debye]			5.00154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.58066999	Eh
Final Single Point Energy	-2299.5965624
CPCM Dielectric	-0.01498244	Eh
Nuclear Repulsion	1659.73760153	Eh
Dispersion correction	-0.015892407	Eh

Report data

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