Ethion_CONF161_water

Title:	Ethion_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384099
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_CONF161_water
S	-0.519923	-1.298299	0.807455
S	0.411735	1.620787	0.637703
S	-3.517872	0.140483	1.504830
S	3.348301	-0.027003	1.157522
P	-2.461021	-0.778982	0.188451
P	2.274398	0.991951	-0.075926
O	-2.339562	0.058274	-1.159159
O	-2.957347	-2.203576	-0.338469
O	1.876948	0.282629	-1.448697
O	2.894674	2.368744	-0.602891
C	-0.034745	0.208583	1.682250
C	-1.585566	-0.393817	-2.309302
C	-3.393954	-3.242243	0.571259
C	2.829813	-0.542525	-2.165198
C	3.825825	3.160243	0.168409
C	-1.176925	0.813488	-3.110720
C	-4.898467	-3.312465	0.618422
C	2.517416	-2.001362	-1.958301
C	3.175822	3.866698	1.331262
H	-0.850284	0.545287	2.323702
H	0.807088	-0.058042	2.321649
H	-0.707493	-0.956209	-1.985171
H	-2.219037	-1.061162	-2.894432
H	-2.965977	-4.166488	0.185614
H	-2.978416	-3.076323	1.568420
H	2.731471	-0.258255	-3.211708
H	3.849825	-0.310606	-1.852942
H	4.643833	2.520968	0.504717
H	4.230040	3.875537	-0.545355
H	-0.607323	0.484287	-3.979891
H	-2.042804	1.369115	-3.470816
H	-0.547084	1.485954	-2.529381
H	-5.193622	-4.152830	1.247498
H	-5.329582	-2.406327	1.043499
H	-5.323328	-3.472175	-0.372837
H	1.495822	-2.235125	-2.259072
H	3.191726	-2.602800	-2.568497
H	2.651515	-2.294822	-0.917497
H	2.327542	4.472435	1.013223
H	2.840621	3.170156	2.099611
H	3.908886	4.532780	1.787198

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	1.808689
S1	P5	2.102550
S2	C11	1.812386
S2	P6	2.091462
S3	P5	1.922291
S4	P6	1.926896
P5	O7	1.591164
P5	O8	1.597953
P6	O10	1.599373
P6	O9	1.595495
O7	C12	1.447662
O8	C13	1.448123
O9	C14	1.449898
O10	C15	1.445135
C11	H21	1.090231
C11	H20	1.090841
C12	H22	1.091951
C12	C16	1.505604
C12	H23	1.090418
C13	C17	1.506889
C13	H24	1.089089
C13	H25	1.092946
C14	H27	1.091657
C14	H26	1.088882
C14	C18	1.506188
C15	H29	1.088345
C15	H28	1.091289
C15	C19	1.507916
C16	H30	1.090082
C16	H31	1.090017
C16	H32	1.089433
C17	H34	1.089787
C17	H33	1.090443
C17	H35	1.090233
C18	H36	1.090304
C18	H37	1.090303
C18	H38	1.089667
C19	H41	1.090379
C19	H39	1.089791
C19	H40	1.089904

Solvation input


CPCM Dielectric	-0.02574498Eh
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	-2932.91493685	Eh
Nuclear Repulsion	2726.63292951	Eh
Electronic Energy	-5659.54786636	Eh
One Electron Energy	-9476.31182201	Eh
Two Electron Energy	3816.76395565	Eh
Potential Energy	-5858.66294255	Eh
Kinetic Energy	2925.74800570	Eh
Virial Ratio	2.00244961
Dispersion correction	-0.023411652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03505	-2.59900	1.43605
y	-4.83368	3.91223	-0.92146
z	-12.17180	10.76172	-1.41008
μ [Debye]			5.62631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91493685	Eh
Final Single Point Energy	-2932.9383485
CPCM Dielectric	-0.02574498	Eh
Nuclear Repulsion	2726.63292951	Eh
Dispersion correction	-0.023411652	Eh

Report data

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