Phorate_CONF123_octanol

Title:	Phorate_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311102
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF123_octanol
S	0.667019	-0.972546	-0.872811
S	2.599063	0.278138	1.164482
S	-1.155330	0.114402	1.823629
P	-1.099234	-0.175784	-0.080054
O	-1.434377	1.100534	-0.990659
O	-2.128305	-1.238151	-0.686605
C	-1.142966	2.455813	-0.610404
C	-3.548413	-1.084262	-0.464475
C	1.715987	-1.182039	0.605135
C	3.682968	0.592741	-0.257503
C	0.307810	2.816869	-0.812528
C	-4.056169	-2.202159	0.408439
C	4.766948	-0.443514	-0.469234
H	-1.444928	2.615831	0.426692
H	-1.787358	3.065898	-1.242500
H	-4.015323	-1.106265	-1.449122
H	-3.774517	-0.113931	-0.016403
H	1.110518	-1.538215	1.437275
H	2.405496	-1.983289	0.340316
H	3.061204	0.705684	-1.147931
H	4.122208	1.571446	-0.059257
H	0.630742	2.629112	-1.836680
H	0.436295	3.881383	-0.611981
H	0.963192	2.270980	-0.132642
H	-3.631163	-2.150124	1.410392
H	-5.139666	-2.124951	0.497743
H	-3.826771	-3.178370	-0.017586
H	5.385383	-0.164021	-1.323896
H	5.416138	-0.524407	0.402007
H	4.356948	-1.431315	-0.680623

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	P4	2.093548
S1	C9	1.824430
S2	C10	1.815452
S2	C9	1.795775
S3	P4	1.926490
P4	O5	1.603281
P4	O6	1.598598
O5	C7	1.437461
O6	C8	1.445590
C7	C11	1.508631
C7	H14	1.091950
C7	H15	1.089491
C8	C12	1.506482
C8	H17	1.092444
C8	H16	1.089963
C9	H19	1.089749
C9	H18	1.088995
C10	C13	1.514486
C10	H20	1.091883
C10	H21	1.090916
C11	H23	1.090833
C11	H24	1.090764
C11	H22	1.090149
C12	H26	1.089909
C12	H25	1.089609
C12	H27	1.089545
C13	H28	1.091341
C13	H30	1.090200
C13	H29	1.089519

Solvation input


CPCM Dielectric	-0.01574667Eh
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	-1963.56146619	Eh
Nuclear Repulsion	1422.85256572	Eh
Electronic Energy	-3386.41403191	Eh
One Electron Energy	-5537.52887299	Eh
Two Electron Energy	2151.11484108	Eh
Potential Energy	-3922.31417290	Eh
Kinetic Energy	1958.75270671	Eh
Virial Ratio	2.00245501
Dispersion correction	-0.013773542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77730	-4.65058	0.12672
y	3.15842	-2.80869	0.34973
z	-4.64915	3.53244	-1.11671
μ [Debye]			2.99178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56146619	Eh
CPCM Dielectric	-0.01574667	Eh
Nuclear Repulsion	1422.85256572	Eh
Dispersion correction	-0.013773542	Eh

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