Prothiofos_CONF178_octanol

Title:	Prothiofos_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394235
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF178_octanol
Cl	-0.534876	1.672124	-2.147067
Cl	-4.858368	-1.069599	-0.527165
S	1.898106	-0.584922	-0.935043
S	1.809192	-0.503176	2.478024
P	1.696246	0.488769	0.841108
O	0.329683	1.378079	0.640127
O	2.765966	1.660479	0.761871
C	1.730862	-2.321585	-0.388614
C	0.291169	-2.774231	-0.243412
C	0.219246	-4.245198	0.137984
C	-0.876060	0.795784	0.381330
C	2.843153	2.614353	-0.322409
C	-1.398843	0.849378	-0.906875
C	-1.605583	0.190392	1.392115
C	4.115896	3.400809	-0.153251
C	-2.627090	0.276221	-1.193806
C	-2.836907	-0.381853	1.120886
C	-3.328909	-0.344592	-0.173388
H	2.299252	-2.451464	0.532165
H	2.242708	-2.884877	-1.171505
H	-0.208901	-2.172105	0.517770
H	-0.242457	-2.604274	-1.181023
H	0.705300	-4.877159	-0.607546
H	0.702241	-4.432943	1.098424
H	-0.817237	-4.573511	0.221262
H	2.842767	2.090920	-1.281914
H	1.971899	3.268882	-0.287086
H	-1.214657	0.176235	2.400339
H	4.141004	3.919806	0.805199
H	4.996466	2.763496	-0.230729
H	4.174383	4.152308	-0.940751
H	-3.025112	0.317882	-2.198302
H	-3.400546	-0.850572	1.915409

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720879
Cl2	C18	1.729173
S3	C8	1.828265
S3	P5	2.085251
S4	P5	1.917343
P5	O6	1.642790
P5	O7	1.588548
O6	C11	1.363767
O7	C12	1.446201
C8	H19	1.089848
C8	H20	1.091880
C8	C9	1.516142
C9	C10	1.521309
C9	H22	1.092134
C9	H21	1.091798
C10	H25	1.090423
C10	H23	1.091530
C10	H24	1.091319
C11	C13	1.391275
C11	C14	1.385781
C12	H27	1.090293
C12	H26	1.092992
C12	C15	1.505657
C13	C16	1.385435
C14	H28	1.081452
C14	C17	1.384626
C15	H29	1.090236
C15	H30	1.089759
C15	H31	1.090104
C16	C18	1.385356
C16	H32	1.081281
C17	C18	1.385135
C17	H33	1.081043

Solvation input


CPCM Dielectric	-0.01494705Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01043040	Eh
Nuclear Repulsion	2168.20603855	Eh
Electronic Energy	-4805.21646895	Eh
One Electron Energy	-7948.10873682	Eh
Two Electron Energy	3142.89226787	Eh
Potential Energy	-5268.02096469	Eh
Kinetic Energy	2631.01053428	Eh
Virial Ratio	2.00228045
Dispersion correction	-0.019230936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.79142	-19.89338	-0.10195
y	-9.38895	9.31825	-0.07070
z	2.47535	-3.63103	-1.15568
μ [Debye]			2.95438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0104304	Eh
Final Single Point Energy	-2637.02966134
CPCM Dielectric	-0.01494705	Eh
Nuclear Repulsion	2168.20603855	Eh
Dispersion correction	-0.019230936	Eh

Report data

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