Ethion_CONF136_octanol

Title:	Ethion_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384155
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF136_octanol
S	-0.303794	-1.727511	0.620390
S	0.552137	1.021936	1.733989
S	-3.210933	-0.245611	1.595583
S	3.510864	-0.537769	1.027877
P	-2.102320	-0.786205	0.115313
P	2.233701	0.807324	0.508913
O	-1.612103	0.362895	-0.875613
O	-2.714214	-1.852788	-0.909196
O	1.637368	0.658647	-0.969038
O	2.685889	2.336862	0.605517
C	0.184532	-0.722558	2.047607
C	-2.359228	1.578780	-1.081144
C	-3.694313	-2.836276	-0.521312
C	2.073504	-0.341400	-1.910713
C	4.035534	2.760289	0.325048
C	-3.617612	1.357284	-1.883075
C	-3.111886	-3.954320	0.307098
C	1.180952	-0.266056	-3.122803
C	4.394469	2.648736	-1.136233
H	-0.609838	-0.730236	2.794331
H	1.057204	-1.215823	2.476263
H	-2.582351	2.033413	-0.113977
H	-1.669948	2.236890	-1.608245
H	-4.511372	-2.341711	0.007734
H	-4.087545	-3.216104	-1.463003
H	3.113213	-0.151255	-2.184336
H	2.020930	-1.328200	-1.449332
H	4.071884	3.796972	0.655956
H	4.727797	2.186427	0.944847
H	-3.404086	0.890998	-2.844998
H	-4.342032	0.741400	-1.348877
H	-4.088337	2.322202	-2.075590
H	-2.782221	-3.611820	1.287954
H	-3.882976	-4.709422	0.465090
H	-2.272902	-4.435342	-0.196156
H	1.518301	-1.001353	-3.853401
H	0.144364	-0.493442	-2.875258
H	1.221216	0.715761	-3.594669
H	4.461416	1.611445	-1.467096
H	3.678785	3.174147	-1.768722
H	5.374413	3.101153	-1.293080

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P5	2.091855
S1	C11	1.812551
S2	P6	2.091537
S2	C11	1.810179
S3	P5	1.926776
S4	P6	1.926070
P5	O8	1.600510
P5	O7	1.594578
P6	O10	1.597903
P6	O9	1.600643
O7	C12	1.441810
O8	C13	1.441630
O9	C14	1.441201
O10	C15	1.442045
C11	H21	1.090235
C11	H20	1.090266
C12	H22	1.091736
C12	H23	1.089060
C12	C16	1.508537
C13	H24	1.091819
C13	H25	1.088891
C13	C17	1.508478
C14	H27	1.090601
C14	H26	1.091796
C14	C18	1.507146
C15	H28	1.088822
C15	H29	1.092106
C15	C19	1.508847
C16	H31	1.090626
C16	H30	1.090097
C16	H32	1.090739
C17	H33	1.089983
C17	H34	1.090743
C17	H35	1.090202
C18	H37	1.089724
C18	H36	1.090064
C18	H38	1.090066
C19	H39	1.090837
C19	H40	1.090093
C19	H41	1.090675

Solvation input


CPCM Dielectric	-0.02116912Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92567512	Eh
Nuclear Repulsion	2764.98023502	Eh
Electronic Energy	-5697.90591015	Eh
One Electron Energy	-9553.39586281	Eh
Two Electron Energy	3855.48995267	Eh
Potential Energy	-5858.68810374	Eh
Kinetic Energy	2925.76242862	Eh
Virial Ratio	2.00244833
Dispersion correction	-0.023686368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18059	3.04543	-0.13515
y	0.66203	-0.55163	0.11041
z	-21.04219	19.29319	-1.74900
μ [Debye]			4.46768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92567512	Eh
Final Single Point Energy	-2932.94936149
CPCM Dielectric	-0.02116912	Eh
Nuclear Repulsion	2764.98023502	Eh
Dispersion correction	-0.023686368	Eh

Report data

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