Ethion_CONF141_water

Title:	Ethion_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384104
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_CONF141_water
S	-0.692896	1.349617	1.309634
S	0.986743	-1.212737	1.030943
S	-2.924021	-1.225631	1.544009
S	3.213910	1.362202	0.866581
P	-2.219473	0.198402	0.452647
P	2.322096	-0.054908	-0.083737
O	-3.172929	1.438793	0.129571
O	-1.687799	-0.222810	-0.995066
O	3.243047	-1.198833	-0.720022
O	1.427330	0.362785	-1.335125
C	0.271759	0.049308	2.114796
C	-4.607890	1.305529	0.023118
C	-1.507430	-1.567226	-1.482524
C	4.528550	-1.569343	-0.178929
C	1.814245	1.431698	-2.230941
C	-5.037917	0.539358	-1.202070
C	-2.369244	-1.793205	-2.698304
C	4.418020	-2.404009	1.071767
C	0.929489	2.631828	-2.016140
H	1.060633	0.558170	2.668610
H	-0.350384	-0.493633	2.826496
H	-4.990831	0.837750	0.931898
H	-4.973815	2.329784	-0.007906
H	-0.452409	-1.674480	-1.728234
H	-1.744219	-2.285720	-0.696979
H	5.011877	-2.128371	-0.978107
H	5.115116	-0.667165	0.002848
H	2.865629	1.689415	-2.092114
H	1.702137	1.029850	-3.237033
H	-4.616780	0.963625	-2.112963
H	-4.763538	-0.513731	-1.143584
H	-6.124294	0.589001	-1.280746
H	-2.146316	-2.778585	-3.108703
H	-3.430525	-1.766495	-2.454496
H	-2.169512	-1.057134	-3.477044
H	3.802399	-3.289059	0.912682
H	5.416115	-2.738593	1.355972
H	4.008991	-1.838223	1.908686
H	1.174866	3.394255	-2.755850
H	-0.123271	2.374452	-2.133264
H	1.074348	3.060279	-1.025323

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	2.095271
S1	C11	1.808217
S2	C11	1.810717
S2	P6	2.089557
S3	P5	1.927519
S4	P6	1.925263
P5	O8	1.598740
P5	O7	1.597506
P6	O9	1.600492
P6	O10	1.594066
O7	C12	1.445062
O8	C13	1.441389
O9	C14	1.443114
O10	C15	1.447330
C11	H20	1.089942
C11	H21	1.090121
C12	H22	1.091486
C12	H23	1.088100
C12	C16	1.507656
C13	H25	1.090589
C13	H24	1.088552
C13	C17	1.507286
C14	H27	1.091342
C14	H26	1.088486
C14	C18	1.507689
C15	C19	1.506401
C15	H28	1.091375
C15	H29	1.089161
C16	H32	1.090353
C16	H30	1.089534
C16	H31	1.089817
C17	H35	1.090013
C17	H34	1.089253
C17	H33	1.090458
C18	H36	1.089776
C18	H37	1.090373
C18	H38	1.089886
C19	H40	1.090075
C19	H41	1.089161
C19	H39	1.090264

Solvation input


CPCM Dielectric	-0.02381129Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91043245	Eh
Nuclear Repulsion	2775.18870856	Eh
Electronic Energy	-5708.09914101	Eh
One Electron Energy	-9574.00656617	Eh
Two Electron Energy	3865.90742516	Eh
Potential Energy	-5858.69158462	Eh
Kinetic Energy	2925.78115217	Eh
Virial Ratio	2.00243671
Dispersion correction	-0.024194676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.25330	4.37929	0.12599
y	-4.18078	3.60549	-0.57529
z	-18.02328	16.42201	-1.60127
μ [Debye]			4.33666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91043245	Eh
Final Single Point Energy	-2932.93462713
CPCM Dielectric	-0.02381129	Eh
Nuclear Repulsion	2775.18870856	Eh
Dispersion correction	-0.024194676	Eh

Report data

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