Cadusafos_CONF844_octanol

Title:	Cadusafos_CONF844_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386982
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF844_octanol
S	1.595077	0.862601	-0.790635
S	-0.671260	-1.545375	-0.628707
P	-0.218564	0.347458	0.084551
O	-1.239224	1.277056	-0.727501
O	-0.247241	0.471850	1.565960
C	2.789249	0.346739	0.526360
C	-1.850920	-2.161727	0.658478
C	4.060759	1.158559	0.289377
C	-3.173711	-1.406176	0.670846
C	3.003948	-1.153182	0.504414
C	-2.001091	-3.651769	0.398053
C	5.124071	0.895209	1.346941
C	-3.968778	-1.447417	-0.622464
C	-1.308761	2.693626	-0.457444
C	-2.423706	3.013817	0.507549
H	2.348667	0.651702	1.476739
H	-1.351941	-2.021866	1.618058
H	3.808058	2.221251	0.293904
H	4.466000	0.935061	-0.701860
H	-3.768820	-1.842600	1.479720
H	-2.998494	-0.368874	0.964413
H	2.069472	-1.696611	0.641902
H	3.670374	-1.452803	1.314552
H	3.447942	-1.476598	-0.438244
H	-2.392928	-3.867910	-0.596183
H	-2.695639	-4.073370	1.126964
H	-1.050757	-4.174413	0.506606
H	4.730313	1.043399	2.354414
H	5.961835	1.581402	1.218185
H	5.523326	-0.117287	1.289375
H	-3.418711	-0.997871	-1.450024
H	-4.900075	-0.891520	-0.508964
H	-4.233964	-2.465635	-0.910138
H	-1.480380	3.166832	-1.423946
H	-0.350496	3.062554	-0.082098
H	-2.247104	2.574339	1.489222
H	-2.484975	4.095543	0.633653
H	-3.388084	2.666225	0.135984

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	C6	1.851118
S1	P3	2.078609
S2	P3	2.072797
S2	C7	1.851576
P3	O5	1.486899
P3	O4	1.601664
O4	C14	1.443758
C6	H16	1.091025
C6	C10	1.515368
C6	C8	1.527072
C7	H17	1.090566
C7	C9	1.523413
C7	C11	1.520065
C8	H18	1.092334
C8	H19	1.093948
C8	C12	1.522638
C9	H20	1.094942
C9	C13	1.518711
C9	H21	1.092190
C10	H24	1.091024
C10	H23	1.090972
C10	H22	1.089708
C11	H27	1.089989
C11	H25	1.090302
C11	H26	1.091538
C12	H29	1.090545
C12	H28	1.091791
C12	H30	1.089893
C13	H31	1.090652
C13	H33	1.090801
C13	H32	1.090513
C14	H34	1.089726
C14	C15	1.508919
C14	H35	1.093281
C15	H38	1.090370
C15	H36	1.089959
C15	H37	1.090774

Solvation input


CPCM Dielectric	-0.01879644Eh
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	-1683.32736057	Eh
Nuclear Repulsion	1561.03558281	Eh
Electronic Energy	-3244.36294338	Eh
One Electron Energy	-5420.24248753	Eh
Two Electron Energy	2175.87954415	Eh
Potential Energy	-3361.86328840	Eh
Kinetic Energy	1678.53592783	Eh
Virial Ratio	2.00285453
Dispersion correction	-0.017538972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64659	0.69125	0.04466
y	-2.95134	3.00783	0.05648
z	7.70619	-7.66042	0.04577
μ [Debye]			0.21687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32736057	Eh
Final Single Point Energy	-1683.34489954
CPCM Dielectric	-0.01879644	Eh
Nuclear Repulsion	1561.03558281	Eh
Dispersion correction	-0.017538972	Eh

Report data

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