Cadusafos_CONF908_octanol

Title:	Cadusafos_CONF908_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386974
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_CONF908_octanol
S	1.610642	0.855582	-0.707685
S	-0.670041	-1.513956	-0.507691
P	-0.208499	0.382308	0.170800
O	-1.238904	1.286571	-0.656265
O	-0.249396	0.544831	1.648770
C	2.800222	0.360980	0.622082
C	-2.204080	-1.841849	0.487402
C	4.092810	1.122137	0.334954
C	-3.291648	-2.368365	-0.440032
C	2.972814	-1.144104	0.662456
C	-1.868242	-2.792264	1.620017
C	5.155025	0.884783	1.399716
C	-3.770870	-1.361195	-1.471674
C	-1.478415	2.665436	-0.298430
C	-2.964837	2.888724	-0.189713
H	2.379131	0.719715	1.562628
H	-2.533309	-0.886951	0.902940
H	3.872039	2.190923	0.283252
H	4.484318	0.832946	-0.644956
H	-2.952210	-3.286042	-0.929183
H	-4.131821	-2.660484	0.197337
H	3.387435	-1.521080	-0.273696
H	2.028013	-1.655665	0.845167
H	3.648654	-1.426561	1.471062
H	-1.503973	-3.750471	1.247201
H	-2.760896	-2.983228	2.219689
H	-1.107946	-2.371151	2.277140
H	5.518677	-0.142822	1.400426
H	4.774065	1.106212	2.398795
H	6.015414	1.531657	1.225657
H	-4.115881	-0.441168	-0.995477
H	-4.604331	-1.766450	-2.046450
H	-2.984534	-1.094379	-2.178225
H	-1.040298	3.286915	-1.080573
H	-0.983186	2.915149	0.642015
H	-3.401440	2.279699	0.603007
H	-3.157218	3.936020	0.047078
H	-3.474090	2.660490	-1.126939

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	1.851489
S1	P3	2.074849
S2	P3	2.066201
S2	C7	1.857687
P3	O5	1.487441
P3	O4	1.601082
O4	C14	1.444535
C6	H16	1.091162
C6	C10	1.515485
C6	C8	1.527281
C7	C11	1.516210
C7	C9	1.523206
C7	H17	1.092197
C8	H19	1.094136
C8	H18	1.092573
C8	C12	1.522615
C9	C13	1.519319
C9	H20	1.093900
C9	H21	1.094287
C10	H24	1.091048
C10	H23	1.089829
C10	H22	1.091055
C11	H25	1.090800
C11	H26	1.092202
C11	H27	1.089586
C12	H30	1.090418
C12	H29	1.091934
C12	H28	1.090053
C13	H33	1.090289
C13	H31	1.091900
C13	H32	1.090530
C14	H34	1.090839
C14	C15	1.507026
C14	H35	1.091808
C15	H37	1.090830
C15	H36	1.090843
C15	H38	1.090790

Solvation input


CPCM Dielectric	-0.01961571Eh
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	-1683.32836640	Eh
Nuclear Repulsion	1553.46166658	Eh
Electronic Energy	-3236.79003299	Eh
One Electron Energy	-5405.04753486	Eh
Two Electron Energy	2168.25750187	Eh
Potential Energy	-3361.86024289	Eh
Kinetic Energy	1678.53187649	Eh
Virial Ratio	2.00285755
Dispersion correction	-0.017311595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61937	1.40681	-0.21256
y	-2.54692	2.70162	0.15470
z	5.68530	-5.81021	-0.12491
μ [Debye]			0.73982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3283664	Eh
Final Single Point Energy	-1683.345678
CPCM Dielectric	-0.01961571	Eh
Nuclear Repulsion	1553.46166658	Eh
Dispersion correction	-0.017311595	Eh

Report data

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