sulcotrione_CONF5_octanol

Title:	sulcotrione_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376636
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClO5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
sulcotrione_CONF5_octanol
Cl	0.570670	-0.851195	2.048278
S	-4.304901	-0.142339	-0.159982
O	1.196716	-1.367699	-1.298263
O	4.264096	1.738072	0.405658
O	1.841555	2.337795	0.334640
O	-4.782359	0.114233	-1.515547
O	-4.482392	-1.471893	0.416997
C	2.613061	0.213236	-0.296223
C	4.748040	-1.545745	-1.093077
C	3.385654	-2.146002	-0.785543
C	5.058545	-0.402856	-0.144057
C	2.294786	-1.112001	-0.838614
C	3.929914	0.558220	-0.020503
C	1.581838	1.178230	-0.000292
C	0.133397	0.808170	-0.046119
C	-2.570516	0.252819	-0.104727
C	-0.425986	-0.081412	0.864214
C	-0.692914	1.444515	-0.962276
C	-1.776681	-0.372968	0.843823
C	-2.047743	1.162655	-1.009180
C	-5.042183	1.045944	0.934184
H	5.521094	-2.309162	-1.009334
H	4.769476	-1.184879	-2.123983
H	3.384401	-2.563419	0.228645
H	3.142164	-2.958647	-1.470057
H	5.958498	0.136785	-0.443996
H	5.250998	-0.789719	0.864324
H	-2.192878	-1.076840	1.552370
H	-2.674004	1.649850	-1.744280
H	-6.116272	0.856784	0.950610
H	-4.633135	0.925692	1.935585
H	-4.851715	2.052975	0.567841
H	3.431335	2.289656	0.478474
H	-0.269837	2.150954	-1.664407

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	C17	1.728553
S2	C16	1.779689
S2	O6	1.459915
S2	O7	1.460179
S2	C21	1.775613
O3	C12	1.217545
O4	H33	1.001518
O4	C13	1.298207
O5	C14	1.234594
C8	C14	1.442986
C8	C13	1.388934
C8	C12	1.466881
C9	C11	1.517645
C9	H23	1.092452
C9	H22	1.089693
C9	C10	1.520191
C10	C12	1.503984
C10	H24	1.096730
C10	H25	1.090064
C11	C13	1.487528
C11	H26	1.091371
C11	H27	1.097057
C14	C15	1.495669
C15	C18	1.388189
C15	C17	1.390314
C16	C19	1.386193
C16	C20	1.385326
C17	C19	1.381954
C18	H34	1.082145
C18	C20	1.384632
C19	H28	1.081986
C20	H29	1.081635
C21	H32	1.088392
C21	H31	1.088386
C21	H30	1.090742

Solvation input


CPCM Dielectric	-0.04232497Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1775.97181409	Eh
Nuclear Repulsion	2007.38041126	Eh
Electronic Energy	-3783.35222535	Eh
One Electron Energy	-6428.72162168	Eh
Two Electron Energy	2645.36939632	Eh
Potential Energy	-3546.62859979	Eh
Kinetic Energy	1770.65678570	Eh
Virial Ratio	2.00300173
Dispersion correction	-0.018167784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.51895	-6.65254	2.86641
y	0.46081	0.80025	1.26106
z	-4.76863	5.89997	1.13134
μ [Debye]			8.46327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.97181409	Eh
Final Single Point Energy	-1775.98998187
CPCM Dielectric	-0.04232497	Eh
Nuclear Repulsion	2007.38041126	Eh
Dispersion correction	-0.018167784	Eh

Report data

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