Ethion_CONF101_octanol

Title:	Ethion_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384163
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_CONF101_octanol
S	-0.352598	-1.531302	0.980845
S	0.563830	1.414259	1.076901
S	-3.192587	0.340616	1.286275
S	3.392842	-0.479853	0.831737
P	-2.106197	-0.761932	0.141403
P	2.248581	0.821979	-0.011270
O	-1.548519	-0.089734	-1.192324
O	-2.775566	-2.095962	-0.433183
O	1.637820	0.448070	-1.432740
O	2.899708	2.246791	-0.341977
C	0.174917	-0.110469	1.973272
C	-2.240693	0.972492	-1.875081
C	-3.825471	-2.813524	0.244956
C	2.354726	-0.344380	-2.404747
C	3.683566	2.976003	0.620530
C	-3.477738	0.489831	-2.591598
C	-3.323874	-3.622101	1.415301
C	1.753377	-1.723028	-2.497505
C	4.580996	3.930317	-0.123638
H	-0.606158	0.156781	2.685055
H	1.047372	-0.445836	2.534303
H	-2.480344	1.764479	-1.162765
H	-1.510276	1.367237	-2.579248
H	-4.599888	-2.110230	0.557543
H	-4.252514	-3.461603	-0.519028
H	2.265295	0.192939	-3.348504
H	3.415677	-0.397001	-2.153254
H	3.006755	3.511816	1.289458
H	4.272656	2.279736	1.221716
H	-4.254469	0.167863	-1.896755
H	-3.887929	1.309958	-3.182368
H	-3.253350	-0.332025	-3.271617
H	-2.522886	-4.301306	1.122881
H	-2.967773	-2.991227	2.229968
H	-4.146795	-4.225038	1.801658
H	2.244693	-2.276315	-3.298806
H	1.888076	-2.280236	-1.570959
H	0.687918	-1.678779	-2.724837
H	5.282339	3.399137	-0.767617
H	4.009846	4.631733	-0.732406
H	5.160021	4.508912	0.596434

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	C11	1.811615
S1	P5	2.090862
S2	C11	1.810947
S2	P6	2.091243
S3	P5	1.925250
S4	P6	1.927371
P5	O8	1.599325
P5	O7	1.594266
P6	O10	1.601069
P6	O9	1.591670
O7	C12	1.439995
O8	C13	1.441204
O9	C14	1.444551
O10	C15	1.439654
C11	H21	1.090140
C11	H20	1.090016
C12	H22	1.091820
C12	C16	1.508853
C12	H23	1.088661
C13	H24	1.091813
C13	H25	1.089056
C13	C17	1.508345
C14	H27	1.091620
C14	H26	1.089673
C14	C18	1.506949
C15	H29	1.092355
C15	H28	1.092078
C15	C19	1.506613
C16	H32	1.090056
C16	H31	1.090814
C16	H30	1.090771
C17	H34	1.090180
C17	H35	1.090873
C17	H33	1.090142
C18	H36	1.090688
C18	H38	1.090340
C18	H37	1.089547
C19	H41	1.090204
C19	H39	1.090295
C19	H40	1.090319

Solvation input


CPCM Dielectric	-0.02081531Eh
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	-2932.92780664	Eh
Nuclear Repulsion	2743.82118156	Eh
Electronic Energy	-5676.74898820	Eh
One Electron Energy	-9511.32475889	Eh
Two Electron Energy	3834.57577069	Eh
Potential Energy	-5858.69197045	Eh
Kinetic Energy	2925.76416381	Eh
Virial Ratio	2.00244847
Dispersion correction	-0.022570149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04371	1.82761	-0.21609
y	-1.05709	1.21958	0.16249
z	-12.99987	12.08452	-0.91534
μ [Debye]			2.42599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92780664	Eh
Final Single Point Energy	-2932.95037679
CPCM Dielectric	-0.02081531	Eh
Nuclear Repulsion	2743.82118156	Eh
Dispersion correction	-0.022570149	Eh

Report data

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