Ethion_CONF114_gas

Title:	Ethion_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384210
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_CONF114_gas
S	-0.446955	-1.442279	0.663097
S	0.646045	1.425790	0.525438
S	-3.279627	0.252056	1.504189
S	3.460834	-0.423277	0.869121
P	-2.322229	-0.691851	0.130678
P	2.545957	0.880711	-0.208853
O	-1.991019	0.126993	-1.200366
O	-3.014115	-2.008102	-0.462598
O	2.374809	0.601727	-1.765475
O	3.214276	2.321567	-0.364892
C	0.202790	0.002318	1.547711
C	-2.817933	1.209960	-1.649423
C	-3.886649	-2.840650	0.312707
C	1.519935	-0.409589	-2.313048
C	3.820656	2.973566	0.757512
C	-4.157596	0.741832	-2.171043
C	-3.145003	-3.696270	1.314398
C	2.110508	-1.798791	-2.226218
C	5.325976	2.891492	0.667229
H	-0.544898	0.353060	2.259468
H	1.082673	-0.346372	2.089087
H	-2.946607	1.927494	-0.836410
H	-2.236394	1.690223	-2.435001
H	-4.632006	-2.218638	0.813774
H	-4.400418	-3.460384	-0.421339
H	0.540601	-0.369700	-1.831935
H	1.385114	-0.115902	-3.353735
H	3.476972	4.007585	0.723672
H	3.467066	2.539929	1.696850
H	-4.692157	1.586757	-2.605793
H	-4.042677	-0.018137	-2.943142
H	-4.779401	0.337084	-1.372802
H	-2.363215	-4.286578	0.837383
H	-2.690828	-3.095214	2.101390
H	-3.845728	-4.385423	1.786462
H	1.474041	-2.487811	-2.782115
H	3.108065	-1.834155	-2.662066
H	2.171874	-2.153930	-1.199944
H	5.774769	3.457400	1.484025
H	5.665436	1.859526	0.742397
H	5.687817	3.310396	-0.271047

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	1.814269
S1	P5	2.088843
S2	C11	1.807703
S2	P6	2.108545
S3	P5	1.922005
S4	P6	1.923386
P5	O8	1.600999
P5	O7	1.597462
P6	O10	1.595953
P6	O9	1.590659
O7	C12	1.434662
O8	C13	1.433719
O9	C14	1.432971
O10	C15	1.432686
C11	H21	1.090352
C11	H20	1.090255
C12	H23	1.089024
C12	C16	1.511929
C12	H22	1.091972
C13	H24	1.092485
C13	H25	1.089428
C13	C17	1.511790
C14	H26	1.091859
C14	C18	1.512018
C14	H27	1.089706
C15	H28	1.090165
C15	H29	1.093354
C15	C19	1.510257
C16	H31	1.089448
C16	H32	1.089794
C16	H30	1.090257
C17	H34	1.089449
C17	H35	1.090317
C17	H33	1.089587
C18	H37	1.089190
C18	H36	1.090349
C18	H38	1.087717
C19	H41	1.089390
C19	H40	1.088961
C19	H39	1.090331

Total SCF energy

	Value	Units
Total Energy	-2932.90376844	Eh
Nuclear Repulsion	2719.19807838	Eh
Electronic Energy	-5652.10184682	Eh
One Electron Energy	-9460.40338137	Eh
Two Electron Energy	3808.30153455	Eh
Potential Energy	-5858.73080293	Eh
Kinetic Energy	2925.82703449	Eh
Virial Ratio	2.00241871
Dispersion correction	-0.022628373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95948	3.16018	-0.79930
y	-3.70241	3.67842	-0.02399
z	-7.65061	7.10566	-0.54495
μ [Debye]			2.45967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90376844	Eh
Final Single Point Energy	-2932.92639681
Nuclear Repulsion	2719.19807838	Eh
Dispersion correction	-0.022628373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License