Ethion_CONF161_gas

Title:	Ethion_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384202
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_gas
S	-0.500997	-1.283891	0.779353
S	0.381686	1.644897	0.603627
S	-3.510357	0.119861	1.501448
S	3.313022	-0.022881	1.138343
P	-2.460906	-0.785128	0.180708
P	2.245078	1.010017	-0.085136
O	-2.359912	0.010211	-1.189792
O	-2.929639	-2.239339	-0.308422
O	1.863354	0.310555	-1.471259
O	2.882055	2.391605	-0.590669
C	-0.052311	0.232648	1.656219
C	-1.589386	-0.431280	-2.316520
C	-3.396486	-3.212809	0.638181
C	2.829789	-0.486393	-2.175856
C	3.839906	3.126014	0.183400
C	-1.232761	0.776414	-3.147200
C	-4.903379	-3.303216	0.608203
C	2.548731	-1.957257	-1.981663
C	3.229564	3.812355	1.383656
H	-0.891519	0.559440	2.272234
H	0.792086	-0.015570	2.299081
H	-0.680894	-0.935168	-1.977547
H	-2.184702	-1.147494	-2.886813
H	-2.934853	-4.158046	0.351299
H	-3.046737	-2.967762	1.644865
H	2.744902	-0.197620	-3.223865
H	3.844864	-0.246859	-1.848763
H	4.644755	2.455538	0.493474
H	4.255163	3.854809	-0.511881
H	-0.664886	0.460240	-4.022669
H	-2.122652	1.300572	-3.494139
H	-0.616884	1.469378	-2.576894
H	-5.236050	-4.095311	1.279878
H	-5.356156	-2.368504	0.935848
H	-5.266772	-3.536011	-0.392166
H	1.537346	-2.213292	-2.296560
H	3.246226	-2.547088	-2.577202
H	2.666705	-2.242080	-0.937320
H	2.398830	4.457649	1.100492
H	2.873057	3.092141	2.119267
H	3.987745	4.429789	1.866313

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	1.808343
S1	P5	2.109119
S2	C11	1.814043
S2	P6	2.085593
S3	P5	1.914342
S4	P6	1.924652
P5	O7	1.587776
P5	O8	1.604272
P6	O10	1.603150
P6	O9	1.598842
O7	C12	1.434622
O8	C13	1.435844
O9	C14	1.437212
O10	C15	1.433882
C11	H21	1.089904
C11	H20	1.091118
C12	H22	1.092778
C12	C16	1.508554
C12	H23	1.092061
C13	H25	1.093520
C13	H24	1.090357
C13	C17	1.509900
C14	H27	1.093043
C14	H26	1.090375
C14	C18	1.510015
C15	H29	1.089494
C15	H28	1.092459
C15	C19	1.511356
C16	H30	1.090364
C16	H31	1.089502
C16	H32	1.088463
C17	H35	1.089489
C17	H34	1.089057
C17	H33	1.090519
C18	H36	1.089777
C18	H37	1.090443
C18	H38	1.088896
C19	H41	1.090422
C19	H39	1.089360
C19	H40	1.089463

Total SCF energy

	Value	Units
Total Energy	-2932.90512220	Eh
Nuclear Repulsion	2731.42927828	Eh
Electronic Energy	-5664.33440049	Eh
One Electron Energy	-9484.86298997	Eh
Two Electron Energy	3820.52858948	Eh
Potential Energy	-5858.71202181	Eh
Kinetic Energy	2925.80689961	Eh
Virial Ratio	2.00242607
Dispersion correction	-0.023335803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24113	-3.33026	0.91086
y	-4.86909	4.39588	-0.47321
z	-11.90201	10.90991	-0.99210
μ [Debye]			3.62851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9051222	Eh
Final Single Point Energy	-2932.92845801
Nuclear Repulsion	2731.42927828	Eh
Dispersion correction	-0.023335803	Eh

Report data

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