Phenthoate_CONF55_octanol

Title:	Phenthoate_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381536
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_CONF55_octanol
S	0.547095	1.284029	-0.405367
S	2.212876	-1.593120	-1.189437
P	2.351653	0.217614	-0.563831
O	-1.241188	-1.930616	1.014472
O	3.112364	0.320576	0.831022
O	3.212008	1.235463	-1.454521
O	0.355223	-0.635832	1.894162
C	-0.663016	-0.064565	-0.231129
C	-2.044559	0.543627	-0.204399
C	-0.430015	-0.894020	1.021433
C	-2.427277	1.386542	0.836774
C	-2.953394	0.244159	-1.212389
C	-3.706046	1.921398	0.866052
C	-4.233620	0.779890	-1.180703
C	-4.611821	1.619121	-0.142614
C	-1.202696	-2.839068	2.130090
C	-2.291732	-3.859724	1.920964
C	3.147049	1.524755	1.607061
C	2.995492	1.342214	-2.861839
H	-0.570309	-0.719650	-1.099861
H	-1.729753	1.624052	1.631823
H	-2.660548	-0.412453	-2.022567
H	-3.996459	2.573813	1.679368
H	-4.935918	0.538732	-1.968214
H	-5.609956	2.037148	-0.117918
H	-0.219504	-3.312090	2.174770
H	-1.357829	-2.285676	3.058224
H	-2.139996	-4.430570	1.004674
H	-2.287887	-4.561445	2.754785
H	-3.276670	-3.393427	1.883037
H	2.162991	1.750513	2.016691
H	3.504249	2.374891	1.025232
H	3.839431	1.343463	2.425357
H	1.966711	1.626364	-3.089996
H	3.229318	0.404076	-3.365457
H	3.664141	2.119583	-3.224056

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	1.820284
S1	P3	2.102090
S2	P3	1.920781
P3	O6	1.602983
P3	O5	1.592136
O4	C16	1.439226
O4	C10	1.316276
O5	C18	1.432999
O6	C19	1.427872
O7	C10	1.202046
C8	H20	1.091983
C8	C10	1.520262
C8	C9	1.509726
C9	C11	1.393205
C9	C12	1.389858
C11	C13	1.386426
C11	H21	1.083999
C12	H22	1.083183
C12	C14	1.388161
C13	H23	1.082344
C13	C15	1.388959
C14	H24	1.082383
C14	C15	1.387434
C15	H25	1.082419
C16	H27	1.091669
C16	C17	1.507140
C16	H26	1.091976
C17	H30	1.090401
C17	H29	1.089809
C17	H28	1.090173
C18	H32	1.090343
C18	H33	1.087138
C18	H31	1.089557
C19	H36	1.087472
C19	H34	1.091415
C19	H35	1.090142

Solvation input


CPCM Dielectric	-0.02634585Eh
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	-1906.37179106	Eh
Nuclear Repulsion	2001.47206938	Eh
Electronic Energy	-3907.84386044	Eh
One Electron Energy	-6604.35033136	Eh
Two Electron Energy	2696.50647092	Eh
Potential Energy	-3807.32618372	Eh
Kinetic Energy	1900.95439266	Eh
Virial Ratio	2.00284983
Dispersion correction	-0.017127811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.65337	11.09791	-1.55546
y	-2.67919	3.65595	0.97676
z	4.89566	-5.00758	-0.11192
μ [Debye]			4.67721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37179106	Eh
Final Single Point Energy	-1906.38891887
CPCM Dielectric	-0.02634585	Eh
Nuclear Repulsion	2001.47206938	Eh
Dispersion correction	-0.017127811	Eh

Report data

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