Ethion_CONF112_octanol

Title:	Ethion_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384159
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_CONF112_octanol
S	-0.948341	1.303174	0.655605
S	1.097495	-0.977656	0.796645
S	-2.844611	-1.511040	0.917906
S	3.307632	1.454585	1.710748
P	-2.338447	-0.018357	-0.193054
P	2.672489	0.324258	0.292108
O	-3.457461	1.010018	-0.686405
O	-1.706407	-0.402493	-1.608903
O	3.684368	-0.730565	-0.352298
O	2.189320	1.180969	-0.959705
C	0.012031	0.166452	1.685232
C	-4.188344	1.927124	0.152603
C	-1.844807	-1.707618	-2.205181
C	4.852310	-1.244378	0.318439
C	1.699451	0.597398	-2.185199
C	-5.144428	1.258731	1.110255
C	-3.211950	-1.916342	-2.806184
C	4.518862	-2.382238	1.248939
C	0.871841	1.628182	-2.906821
H	0.599136	0.786173	2.365319
H	-0.660386	-0.445330	2.286693
H	-3.486527	2.567394	0.691759
H	-4.730085	2.556853	-0.551326
H	-1.071613	-1.742763	-2.971311
H	-1.616137	-2.474299	-1.463011
H	5.510380	-1.574642	-0.484046
H	5.352747	-0.432722	0.849743
H	2.554005	0.288643	-2.789453
H	1.102972	-0.290443	-1.965186
H	-5.756734	2.031827	1.576534
H	-5.812696	0.566890	0.597444
H	-4.629172	0.719977	1.903576
H	-3.995015	-1.918366	-2.047281
H	-3.445562	-1.151851	-3.547402
H	-3.236132	-2.885688	-3.305742
H	3.906803	-2.057153	2.090686
H	4.000151	-3.187991	0.729018
H	5.446367	-2.789056	1.653885
H	0.495937	1.195805	-3.834635
H	0.015292	1.944948	-2.312884
H	1.460687	2.508757	-3.164673

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	1.809581
S1	P5	2.097394
S2	C11	1.810194
S2	P6	2.104791
S3	P5	1.928351
S4	P6	1.921870
P5	O7	1.597856
P5	O8	1.597393
P6	O10	1.591993
P6	O9	1.597439
O7	C12	1.441946
O8	C13	1.441545
O9	C14	1.441520
O10	C15	1.443039
C11	H20	1.091451
C11	H21	1.090035
C12	H23	1.088833
C12	H22	1.092329
C12	C16	1.509286
C13	C17	1.507929
C13	H24	1.089045
C13	H25	1.091286
C14	H26	1.089088
C14	H27	1.091562
C14	C18	1.507230
C15	H28	1.091199
C15	C19	1.506052
C15	H29	1.091996
C16	H32	1.088624
C16	H30	1.090877
C16	H31	1.090046
C17	H33	1.090472
C17	H34	1.090149
C17	H35	1.090768
C18	H36	1.090337
C18	H38	1.090756
C18	H37	1.090237
C19	H41	1.090247
C19	H40	1.089393
C19	H39	1.090455

Solvation input


CPCM Dielectric	-0.02144148Eh
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	-2932.92556390	Eh
Nuclear Repulsion	2725.72359650	Eh
Electronic Energy	-5658.64916040	Eh
One Electron Energy	-9474.22861245	Eh
Two Electron Energy	3815.57945205	Eh
Potential Energy	-5858.66368374	Eh
Kinetic Energy	2925.73811985	Eh
Virial Ratio	2.00245663
Dispersion correction	-0.022980395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00362	7.57347	-0.43015
y	-6.13621	5.36745	-0.76876
z	-12.87454	11.44890	-1.42564
μ [Debye]			4.25968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9255639	Eh
Final Single Point Energy	-2932.94854429
CPCM Dielectric	-0.02144148	Eh
Nuclear Repulsion	2725.7235965	Eh
Dispersion correction	-0.022980395	Eh

Report data

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