Phenthoate_CONF250_octanol

Title:	Phenthoate_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381546
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_CONF250_octanol
S	0.619688	-0.483767	0.832184
S	3.441853	0.938906	1.613836
P	2.131983	0.810523	0.218922
O	-1.936004	-2.260231	-0.282205
O	1.403373	2.138285	-0.283939
O	2.611391	0.321038	-1.222984
O	-0.209520	-2.452452	-1.691682
C	-0.567124	-0.364405	-0.582300
C	-1.741585	0.516370	-0.265118
C	-0.884549	-1.808805	-0.929488
C	-2.158955	1.439683	-1.217710
C	-2.418463	0.446867	0.950539
C	-3.242699	2.272431	-0.968101
C	-3.498270	1.277838	1.200249
C	-3.915965	2.192369	0.240878
C	-2.290059	-3.649780	-0.424666
C	-1.443175	-4.535217	0.457962
C	0.785789	3.020637	0.658007
C	3.307302	-0.920593	-1.366212
H	-0.027263	0.035765	-1.441204
H	-1.634217	1.511608	-2.162993
H	-2.101315	-0.248620	1.717488
H	-3.554956	2.986506	-1.719261
H	-4.014596	1.213255	2.149320
H	-4.758241	2.842352	0.439992
H	-3.335543	-3.693092	-0.125846
H	-2.227566	-3.945799	-1.472244
H	-1.805369	-5.560950	0.379907
H	-0.393970	-4.532367	0.164657
H	-1.513552	-4.236717	1.504029
H	1.533280	3.498598	1.290848
H	0.062205	2.497890	1.285422
H	0.266986	3.778895	0.078152
H	4.184917	-0.959912	-0.720362
H	3.624707	-0.980115	-2.403762
H	2.653504	-1.764592	-1.144283

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	C8	1.850280
S1	P3	2.082862
S2	P3	1.917818
P3	O6	1.596409
P3	O5	1.595836
O4	C10	1.314655
O4	C16	1.441005
O5	C18	1.430810
O6	C19	1.430543
O7	C10	1.204527
C8	C10	1.519075
C8	H20	1.090551
C8	C9	1.501908
C9	C11	1.390732
C9	C12	1.393132
C11	H21	1.083551
C11	C13	1.389343
C12	H22	1.082818
C12	C14	1.385226
C13	C15	1.386119
C13	H23	1.082427
C14	C15	1.389687
C14	H24	1.082358
C15	H25	1.082383
C16	H27	1.090391
C16	H26	1.088212
C16	C17	1.510047
C17	H28	1.090599
C17	H30	1.090097
C17	H29	1.089434
C18	H31	1.089806
C18	H32	1.091095
C18	H33	1.086436
C19	H34	1.090356
C19	H35	1.086646
C19	H36	1.090430

Solvation input


CPCM Dielectric	-0.02462514Eh
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	-1906.37090161	Eh
Nuclear Repulsion	2010.81238317	Eh
Electronic Energy	-3917.18328478	Eh
One Electron Energy	-6621.87022678	Eh
Two Electron Energy	2704.68694200	Eh
Potential Energy	-3807.33323418	Eh
Kinetic Energy	1900.96233257	Eh
Virial Ratio	2.00284517
Dispersion correction	-0.019107578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.04149	11.78967	-2.25183
y	-7.61051	7.43751	-0.17300
z	-2.37909	2.02154	-0.35755
μ [Debye]			5.81205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37090161	Eh
Final Single Point Energy	-1906.39000919
CPCM Dielectric	-0.02462514	Eh
Nuclear Repulsion	2010.81238317	Eh
Dispersion correction	-0.019107578	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License