Ethion_CONF39_gas

Title:	Ethion_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384179
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_CONF39_gas
S	-0.440271	-1.545061	0.878608
S	0.158673	1.462835	1.164824
S	-3.472819	0.041118	0.891243
S	3.076267	-0.261453	1.113598
P	-2.173370	-0.948882	-0.124070
P	1.947774	0.985269	0.177989
O	-1.559761	-0.239470	-1.411873
O	-2.663381	-2.351324	-0.731191
O	1.516456	0.617803	-1.307578
O	2.503286	2.462978	-0.081525
C	-0.195213	-0.117188	1.969479
C	-2.342786	0.627153	-2.248876
C	-3.699989	-3.132470	-0.125865
C	1.848455	-0.618762	-1.952924
C	3.221973	3.164572	0.941896
C	-1.900221	2.059139	-2.071223
C	-3.241025	-3.849172	1.123841
C	3.162997	-0.511046	-2.689495
C	4.710042	3.089574	0.690535
H	-1.093143	0.045542	2.565233
H	0.632511	-0.393833	2.621872
H	-2.182708	0.283316	-3.271391
H	-3.407224	0.523530	-2.024665
H	-4.558388	-2.492734	0.091474
H	-3.995636	-3.845034	-0.895355
H	1.875913	-1.427737	-1.221135
H	1.021482	-0.815357	-2.633253
H	2.865355	4.193974	0.904354
H	2.976190	2.766790	1.930350
H	-2.105461	2.404119	-1.059045
H	-0.833481	2.167828	-2.262076
H	-2.441663	2.699055	-2.768821
H	-3.010615	-3.149175	1.926225
H	-4.037789	-4.505484	1.474934
H	-2.358742	-4.459907	0.935221
H	3.353862	-1.437088	-3.233193
H	3.151397	0.306037	-3.410239
H	3.989792	-0.354946	-1.997062
H	5.066977	2.063484	0.765842
H	4.962570	3.475751	-0.296583
H	5.239745	3.688511	1.431778

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	1.813525
S1	P5	2.089121
S2	C11	1.808087
S2	P6	2.098284
S3	P5	1.923416
S4	P6	1.924364
P5	O7	1.593179
P5	O8	1.604852
P6	O10	1.599864
P6	O9	1.589961
O7	C12	1.436919
O8	C13	1.432189
O9	C14	1.433802
O10	C15	1.433923
C11	H21	1.089622
C11	H20	1.089808
C12	C16	1.509307
C12	H22	1.090590
C12	H23	1.092720
C13	H24	1.092404
C13	H25	1.089619
C13	C17	1.511977
C14	H26	1.091196
C14	C18	1.510682
C14	H27	1.088752
C15	H28	1.090071
C15	H29	1.093472
C15	C19	1.511012
C16	H30	1.088870
C16	H31	1.089115
C16	H32	1.090548
C17	H33	1.089452
C17	H34	1.090342
C17	H35	1.089494
C18	H38	1.089688
C18	H36	1.090684
C18	H37	1.089601
C19	H40	1.089635
C19	H39	1.089006
C19	H41	1.090299

Total SCF energy

	Value	Units
Total Energy	-2932.90363891	Eh
Nuclear Repulsion	2774.75519183	Eh
Electronic Energy	-5707.65883074	Eh
One Electron Energy	-9571.96232903	Eh
Two Electron Energy	3864.30349828	Eh
Potential Energy	-5858.72952575	Eh
Kinetic Energy	2925.82588684	Eh
Virial Ratio	2.00241906
Dispersion correction	-0.023631027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40640	-5.50415	-0.09774
y	1.14508	-1.23512	-0.09004
z	-10.58714	9.96326	-0.62388
μ [Debye]			1.62135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90363891	Eh
Final Single Point Energy	-2932.92726994
Nuclear Repulsion	2774.75519183	Eh
Dispersion correction	-0.023631027	Eh

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