Ethion_CONF66_octanol

Title:	Ethion_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384122
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_CONF66_octanol
S	-0.470451	-1.364120	0.819179
S	0.722637	1.453593	0.816296
S	-3.393097	0.285419	1.433645
S	3.517371	-0.364653	1.442288
P	-2.309471	-0.644226	0.138813
P	2.540408	0.645327	0.132319
O	-1.894165	0.186404	-1.160246
O	-2.913296	-1.975013	-0.507498
O	2.242664	-0.206032	-1.176183
O	3.203475	1.967381	-0.471165
C	0.099151	0.058118	1.784318
C	-2.778342	1.158991	-1.756945
C	-3.830462	-2.853402	0.174457
C	1.557496	0.323748	-2.331775
C	3.723517	3.016328	0.375277
C	-3.997751	0.536040	-2.390695
C	-3.142091	-3.757641	1.166497
C	0.961537	-0.827176	-3.098814
C	5.228224	2.962935	0.429759
H	-0.713355	0.438687	2.405025
H	0.882743	-0.310628	2.447396
H	-3.059292	1.897069	-1.003020
H	-2.165488	1.660266	-2.504253
H	-4.609646	-2.259999	0.656910
H	-4.295973	-3.434326	-0.620294
H	0.778650	1.023290	-2.020550
H	2.278387	0.870461	-2.941512
H	3.376874	3.950044	-0.066687
H	3.294899	2.949097	1.378253
H	-4.671384	0.100162	-1.652078
H	-4.553524	1.312248	-2.918366
H	-3.726701	-0.231589	-3.115622
H	-3.871871	-4.468240	1.556819
H	-2.338157	-4.328988	0.701604
H	-2.734652	-3.206785	2.014338
H	0.450169	-0.438657	-3.980088
H	1.728602	-1.523219	-3.439156
H	0.233181	-1.375222	-2.501938
H	5.591741	3.809086	1.014343
H	5.580034	2.048925	0.907321
H	5.669019	3.031435	-0.565072

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	1.810718
S1	P5	2.088813
S2	C11	1.809185
S2	P6	2.103666
S3	P5	1.927453
S4	P6	1.921077
P5	O8	1.597910
P5	O7	1.596866
P6	O9	1.589227
P6	O10	1.597397
O7	C12	1.443518
O8	C13	1.441466
O9	C14	1.444131
O10	C15	1.444714
C11	H21	1.090716
C11	H20	1.090998
C12	H23	1.088731
C12	C16	1.508862
C12	H22	1.091831
C13	H24	1.091795
C13	H25	1.088946
C13	C17	1.508524
C14	H26	1.092163
C14	C18	1.506035
C14	H27	1.091035
C15	C19	1.506639
C15	H28	1.089642
C15	H29	1.092792
C16	H32	1.090065
C16	H30	1.090562
C16	H31	1.090788
C17	H34	1.090354
C17	H35	1.090084
C17	H33	1.090817
C18	H37	1.090274
C18	H36	1.090453
C18	H38	1.089549
C19	H40	1.089610
C19	H39	1.090805
C19	H41	1.090267

Solvation input


CPCM Dielectric	-0.02209207Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92901853	Eh
Nuclear Repulsion	2719.49521525	Eh
Electronic Energy	-5652.42423378	Eh
One Electron Energy	-9461.87657369	Eh
Two Electron Energy	3809.45233991	Eh
Potential Energy	-5858.68363923	Eh
Kinetic Energy	2925.75462070	Eh
Virial Ratio	2.00245215
Dispersion correction	-0.022900698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47957	5.27337	-1.20620
y	0.98406	0.01246	0.99652
z	-14.65787	13.13034	-1.52753
μ [Debye]			5.55796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92901853	Eh
Final Single Point Energy	-2932.95191923
CPCM Dielectric	-0.02209207	Eh
Nuclear Repulsion	2719.49521525	Eh
Dispersion correction	-0.022900698	Eh

Report data

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