Phorate_CONF554_octanol

Title:	Phorate_CONF554_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310861
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF554_octanol
S	0.993577	1.363527	0.736100
S	2.160959	-1.472637	0.466332
S	-1.433106	-0.593907	2.050834
P	-0.878228	0.449651	0.529712
O	-1.779567	1.742623	0.269161
O	-0.840976	-0.304159	-0.881366
C	-2.163440	2.262829	-1.020533
C	-1.157351	-1.698407	-1.056550
C	1.946887	-0.002872	1.476867
C	3.164256	-0.796710	-0.885916
C	-1.021276	2.910090	-1.763410
C	-2.631337	-1.905797	-1.291753
C	3.428739	-1.873797	-1.919489
H	-2.933650	2.998318	-0.793056
H	-2.627286	1.473858	-1.613982
H	-0.812740	-2.267450	-0.193019
H	-0.571300	-2.016901	-1.918051
H	2.911762	0.434972	1.738071
H	1.461583	-0.310703	2.402580
H	2.627681	0.038970	-1.336277
H	4.101330	-0.416074	-0.477775
H	-0.548695	3.692579	-1.169437
H	-0.260103	2.192379	-2.068288
H	-1.413313	3.374331	-2.669421
H	-3.222109	-1.601810	-0.427176
H	-2.982974	-1.359469	-2.167143
H	-2.818194	-2.966756	-1.464490
H	3.966591	-2.721213	-1.496189
H	2.503729	-2.243105	-2.360660
H	4.039672	-1.466234	-2.725293

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	2.093184
S1	C9	1.823344
S2	C10	1.814403
S2	C9	1.796446
S3	P4	1.926322
P4	O6	1.600237
P4	O5	1.597522
O5	C7	1.442665
O6	C8	1.440385
C7	C11	1.508427
C7	H15	1.090784
C7	H14	1.088996
C8	C12	1.506972
C8	H16	1.090070
C8	H17	1.089531
C9	H18	1.091292
C9	H19	1.089598
C10	C13	1.516028
C10	H21	1.090674
C10	H20	1.090458
C11	H24	1.090903
C11	H22	1.090149
C11	H23	1.089699
C12	H27	1.091049
C12	H25	1.090373
C12	H26	1.090152
C13	H30	1.090260
C13	H29	1.089341
C13	H28	1.089303

Solvation input


CPCM Dielectric	-0.01710869Eh
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	-1963.56005149	Eh
Nuclear Repulsion	1446.43437841	Eh
Electronic Energy	-3409.99442990	Eh
One Electron Energy	-5584.51784412	Eh
Two Electron Energy	2174.52341422	Eh
Potential Energy	-3922.30919565	Eh
Kinetic Energy	1958.74914416	Eh
Virial Ratio	2.00245611
Dispersion correction	-0.014178199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42696	-2.66870	0.75827
y	-3.21043	3.53472	0.32428
z	-18.98838	16.70838	-2.28000
μ [Debye]			6.16275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56005149	Eh
CPCM Dielectric	-0.01710869	Eh
Nuclear Repulsion	1446.43437841	Eh
Dispersion correction	-0.014178199	Eh

Report data

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