Phenthoate_CONF271_octanol

Title:	Phenthoate_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381543
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF271_octanol
S	0.448400	0.078828	1.073980
S	1.816388	0.760446	-1.980842
P	2.074479	0.759764	-0.073743
O	-0.225046	-2.606088	0.028352
O	3.317963	-0.064384	0.495864
O	2.457796	2.146369	0.617856
O	-2.405869	-2.141413	-0.034770
C	-0.825027	-0.337940	-0.177027
C	-1.971532	0.626730	-0.116877
C	-1.255328	-1.789709	-0.033612
C	-2.785438	0.718778	1.010799
C	-2.214768	1.464889	-1.198147
C	-3.824864	1.633458	1.049752
C	-3.258940	2.380797	-1.160290
C	-4.066532	2.465729	-0.037410
C	-0.490388	-4.020733	0.093611
C	0.833294	-4.735801	0.168084
C	3.429972	-1.460305	0.204845
C	1.624199	3.291290	0.420262
H	-0.333389	-0.260851	-1.155760
H	-2.610371	0.078350	1.867483
H	-1.586127	1.404049	-2.078365
H	-4.452098	1.695885	1.929658
H	-3.437858	3.026295	-2.010483
H	-4.880887	3.178196	-0.005160
H	-1.101418	-4.235746	0.972340
H	-1.050159	-4.325602	-0.792870
H	0.652079	-5.810539	0.196814
H	1.455206	-4.527897	-0.702977
H	1.388115	-4.470415	1.068495
H	2.605233	-2.020889	0.647269
H	4.365031	-1.796554	0.644915
H	3.453451	-1.641221	-0.870467
H	2.069887	4.101513	0.991219
H	0.612097	3.112741	0.787772
H	1.582861	3.572344	-0.632360

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	P3	2.103586
S1	C8	1.833120
S2	P3	1.924484
P3	O5	1.596848
P3	O6	1.596219
O4	C16	1.440793
O4	C10	1.315977
O5	C18	1.430326
O6	C19	1.429955
O7	C10	1.203097
C8	H20	1.097984
C8	C9	1.499560
C8	C10	1.520973
C9	C11	1.393761
C9	C12	1.389539
C11	C13	1.385122
C11	H21	1.083838
C12	H22	1.083363
C12	C14	1.389466
C13	C15	1.390324
C13	H23	1.082384
C14	C15	1.385741
C14	H24	1.082362
C15	H25	1.082508
C16	H26	1.091674
C16	H27	1.091850
C16	C17	1.506321
C17	H29	1.090296
C17	H28	1.090287
C17	H30	1.090411
C18	H31	1.090957
C18	H32	1.086766
C18	H33	1.090678
C19	H36	1.090281
C19	H35	1.091464
C19	H34	1.086780

Solvation input


CPCM Dielectric	-0.02545808Eh
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	-1906.36877218	Eh
Nuclear Repulsion	2002.39351051	Eh
Electronic Energy	-3908.76228269	Eh
One Electron Energy	-6605.25345105	Eh
Two Electron Energy	2696.49116835	Eh
Potential Energy	-3807.32464924	Eh
Kinetic Energy	1900.95587706	Eh
Virial Ratio	2.00284746
Dispersion correction	-0.018178325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44194	3.76823	0.32629
y	-9.18904	8.63400	-0.55503
z	1.38715	-0.81766	0.56949
μ [Debye]			2.18484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36877218	Eh
Final Single Point Energy	-1906.3869505
CPCM Dielectric	-0.02545808	Eh
Nuclear Repulsion	2002.39351051	Eh
Dispersion correction	-0.018178325	Eh

Report data

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