Phorate_CONF296_octanol

Title:	Phorate_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311000
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF296_octanol
S	1.454746	1.087936	-0.349257
S	2.028369	-1.538711	1.209710
S	-1.152547	0.532475	1.773178
P	-0.548293	0.614839	-0.057111
O	-1.252010	1.712781	-0.988859
O	-0.729883	-0.696571	-0.946825
C	-1.597759	3.022022	-0.495652
C	-1.972234	-1.436636	-0.935290
C	2.221863	0.240170	1.080289
C	3.260759	-2.154398	0.026189
C	-3.088411	3.130889	-0.301208
C	-1.782485	-2.772159	-0.264411
C	2.874518	-2.041693	-1.435961
H	-1.244801	3.730504	-1.245126
H	-1.068652	3.236098	0.435655
H	-2.259572	-1.556691	-1.979932
H	-2.762075	-0.865764	-0.441626
H	3.277650	0.513528	1.034442
H	1.809299	0.673760	1.990681
H	4.214253	-1.660886	0.224721
H	3.390880	-3.203178	0.300641
H	-3.628549	2.936775	-1.228524
H	-3.442146	2.436418	0.461001
H	-3.337267	4.141931	0.023903
H	-2.705997	-3.347134	-0.344949
H	-0.988674	-3.349599	-0.739140
H	-1.547824	-2.659453	0.793689
H	3.619900	-2.548723	-2.052074
H	1.907895	-2.506241	-1.629804
H	2.821742	-1.005907	-1.765974

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	2.078782
S1	C9	1.830513
S2	C10	1.816199
S2	C9	1.794048
S3	P4	1.929213
P4	O5	1.602763
P4	O6	1.595106
O5	C7	1.441148
O6	C8	1.446121
C7	C11	1.507217
C7	H15	1.092298
C7	H14	1.090063
C8	C12	1.506554
C8	H17	1.092450
C8	H16	1.090070
C9	H18	1.091564
C9	H19	1.089506
C10	C13	1.516498
C10	H21	1.091877
C10	H20	1.091842
C11	H24	1.090794
C11	H22	1.090571
C11	H23	1.090129
C12	H25	1.090852
C12	H26	1.090385
C12	H27	1.089653
C13	H28	1.091911
C13	H29	1.089835
C13	H30	1.088369

Solvation input


CPCM Dielectric	-0.01636298Eh
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	-1963.56175317	Eh
Nuclear Repulsion	1440.24270557	Eh
Electronic Energy	-3403.80445873	Eh
One Electron Energy	-5572.64778864	Eh
Two Electron Energy	2168.84332991	Eh
Potential Energy	-3922.31255221	Eh
Kinetic Energy	1958.75079904	Eh
Virial Ratio	2.00245613
Dispersion correction	-0.014012944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75909	3.14537	0.38628
y	-5.76018	5.92273	0.16255
z	-6.84603	5.86560	-0.98043
μ [Debye]			2.71019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56175317	Eh
CPCM Dielectric	-0.01636298	Eh
Nuclear Repulsion	1440.24270557	Eh
Dispersion correction	-0.014012944	Eh

Report data

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