Phenthoate_CONF137_octanol

Title:	Phenthoate_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381565
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_CONF137_octanol
S	0.419569	1.181324	-0.041107
S	2.022339	-1.253086	-1.813495
P	2.161327	0.085286	-0.444205
O	-0.305814	-1.506779	0.936733
O	2.692957	-0.514719	0.932592
O	3.203798	1.280958	-0.679161
O	-1.514286	-2.180936	-0.816613
C	-0.902371	0.108917	-0.704880
C	-2.211290	0.780676	-0.355288
C	-0.923368	-1.325834	-0.208387
C	-3.051093	1.224424	-1.369689
C	-2.586738	0.962505	0.974747
C	-4.254694	1.844153	-1.061263
C	-3.787843	1.583101	1.280032
C	-4.624335	2.025786	0.263336
C	-0.319085	-2.834364	1.498781
C	0.401047	-2.788253	2.820392
C	2.720325	0.233967	2.153018
C	3.226304	1.985046	-1.923179
H	-0.793245	0.068447	-1.788705
H	-2.763161	1.087464	-2.404792
H	-1.943407	0.626312	1.778936
H	-4.901238	2.187206	-1.858472
H	-4.070536	1.722811	2.315419
H	-5.560728	2.512200	0.504548
H	-1.352679	-3.160285	1.628893
H	0.171607	-3.520770	0.805935
H	1.447982	-2.509177	2.704041
H	-0.073663	-2.095448	3.515929
H	0.371942	-3.781012	3.270240
H	1.711893	0.484778	2.482570
H	3.309426	1.145953	2.052333
H	3.187487	-0.404748	2.898169
H	3.467913	1.313460	-2.747469
H	4.000434	2.743705	-1.839735
H	2.270528	2.472383	-2.123758

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	2.097024
S1	C8	1.827068
S2	P3	1.919769
P3	O5	1.593175
P3	O6	1.603615
O4	C10	1.313550
O4	C16	1.441720
O5	C18	1.432033
O6	C19	1.429625
O7	C10	1.204293
C8	C10	1.518373
C8	H20	1.090056
C8	C9	1.512198
C9	C12	1.393921
C9	C11	1.389673
C11	H21	1.083098
C11	C13	1.388469
C12	C14	1.385998
C12	H22	1.083338
C13	C15	1.387151
C13	H23	1.082242
C14	C15	1.389014
C14	H24	1.082340
C15	H25	1.082411
C16	H26	1.091545
C16	H27	1.091773
C16	C17	1.505780
C17	H29	1.090459
C17	H28	1.089722
C17	H30	1.090312
C18	H31	1.090159
C18	H32	1.090365
C18	H33	1.086944
C19	H34	1.090347
C19	H36	1.091438
C19	H35	1.087108

Solvation input


CPCM Dielectric	-0.02792140Eh
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	-1906.37058616	Eh
Nuclear Repulsion	2032.73122705	Eh
Electronic Energy	-3939.10181321	Eh
One Electron Energy	-6666.26702585	Eh
Two Electron Energy	2727.16521264	Eh
Potential Energy	-3807.32552239	Eh
Kinetic Energy	1900.95493623	Eh
Virial Ratio	2.00284891
Dispersion correction	-0.018916616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97739	3.94667	-0.03072
y	0.71396	1.08338	1.79734
z	11.68704	-9.91644	1.77061
μ [Debye]			6.41340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37058616	Eh
Final Single Point Energy	-1906.38950278
CPCM Dielectric	-0.0279214	Eh
Nuclear Repulsion	2032.73122705	Eh
Dispersion correction	-0.018916616	Eh

Report data

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