Ethion_CONF228_gas

Title:	Ethion_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384189
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_CONF228_gas
S	-1.042070	1.452761	0.763103
S	0.682565	-1.088864	1.009642
S	-3.043606	-1.280312	1.153223
S	2.940909	1.482555	0.925633
P	-2.445271	0.114225	-0.027535
P	2.288337	-0.118872	0.079522
O	-3.556434	1.132741	-0.569837
O	-1.744017	-0.339053	-1.388360
O	3.240264	-1.398463	0.023663
O	1.913754	0.041700	-1.471196
C	-0.121533	0.307585	1.827501
C	-4.748791	1.419663	0.173962
C	-1.906389	-1.656271	-1.934666
C	4.580709	-1.277648	-0.478755
C	1.455440	1.273993	-2.046064
C	-4.497910	2.272898	1.396868
C	-0.846993	-1.858144	-2.989784
C	5.570732	-1.312485	0.660503
C	2.574752	1.941730	-2.808310
H	0.621137	0.913112	2.347846
H	-0.801647	-0.136309	2.553536
H	-5.396353	1.936115	-0.533586
H	-5.233617	0.482179	0.455495
H	-1.807839	-2.396099	-1.138171
H	-2.909335	-1.750862	-2.358368
H	4.724825	-2.117786	-1.158375
H	4.698845	-0.360535	-1.062299
H	0.624830	1.007033	-2.698763
H	1.064173	1.937011	-1.273066
H	-3.917232	1.739029	2.148060
H	-3.973397	3.193957	1.145470
H	-5.454225	2.540785	1.847035
H	-0.942390	-2.859123	-3.410795
H	-0.948822	-1.141895	-3.804818
H	0.150417	-1.762769	-2.563352
H	5.468487	-2.226490	1.244449
H	6.586749	-1.275762	0.266259
H	5.431180	-0.459299	1.322816
H	3.375280	2.247357	-2.135168
H	2.987894	1.280939	-3.570517
H	2.197921	2.834556	-3.308106

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	1.814321
S1	P5	2.094221
S2	P6	2.093922
S2	C11	1.807080
S3	P5	1.922740
S4	P6	1.925181
P5	O8	1.596578
P5	O7	1.601921
P6	O10	1.603378
P6	O9	1.595819
O7	C12	1.434321
O8	C13	1.435228
O9	C14	1.436598
O10	C15	1.434946
C11	H21	1.089369
C11	H20	1.090404
C12	H22	1.089350
C12	H23	1.092334
C12	C16	1.512101
C13	H25	1.092873
C13	C17	1.508757
C13	H24	1.091541
C14	H27	1.093424
C14	H26	1.090176
C14	C18	1.509724
C15	H29	1.090967
C15	C19	1.509884
C15	H28	1.089586
C16	H31	1.089341
C16	H32	1.090391
C16	H30	1.089262
C17	H35	1.088929
C17	H34	1.089799
C17	H33	1.090096
C18	H37	1.090444
C18	H36	1.089427
C18	H38	1.089064
C19	H39	1.089667
C19	H40	1.090087
C19	H41	1.090383

Total SCF energy

	Value	Units
Total Energy	-2932.90370448	Eh
Nuclear Repulsion	2751.25058441	Eh
Electronic Energy	-5684.15428889	Eh
One Electron Energy	-9524.72380169	Eh
Two Electron Energy	3840.56951280	Eh
Potential Energy	-5858.72286042	Eh
Kinetic Energy	2925.81915594	Eh
Virial Ratio	2.00242139
Dispersion correction	-0.023391153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83789	-5.94442	-0.10652
y	2.10931	-2.02301	0.08630
z	-13.96195	12.93186	-1.03009
μ [Debye]			2.64137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90370448	Eh
Final Single Point Energy	-2932.92709563
Nuclear Repulsion	2751.25058441	Eh
Dispersion correction	-0.023391153	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License