Phenthoate_CONF303_octanol

Title:	Phenthoate_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381540
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_CONF303_octanol
S	0.067449	0.550910	1.148502
S	3.191910	0.249031	2.176153
P	2.059908	0.313879	0.625605
O	-0.994816	-1.943790	-0.016501
O	2.403761	1.448074	-0.455168
O	1.992473	-0.970144	-0.323236
O	-0.742215	-1.330976	-2.154585
C	-0.760080	0.363152	-0.479322
C	-2.168828	0.898124	-0.374859
C	-0.804184	-1.070621	-0.980139
C	-3.058968	0.429621	0.589323
C	-2.595789	1.856981	-1.287617
C	-4.354436	0.921852	0.638219
C	-3.894815	2.342675	-1.240643
C	-4.777389	1.876449	-0.277328
C	-1.145296	-3.334462	-0.358158
C	0.184865	-4.019962	-0.565664
C	2.691170	2.787760	-0.051921
C	3.158398	-1.420165	-1.028179
H	-0.214666	0.952151	-1.216603
H	-2.752127	-0.317515	1.311030
H	-1.909769	2.225619	-2.040483
H	-5.037025	0.554691	1.393683
H	-4.215051	3.086560	-1.958651
H	-5.790268	2.256043	-0.238219
H	-1.668119	-3.763615	0.494790
H	-1.789461	-3.437285	-1.232564
H	0.009118	-5.087978	-0.701655
H	0.704485	-3.657543	-1.452000
H	0.836047	-3.900030	0.300322
H	1.797596	3.279498	0.336183
H	3.032641	3.316847	-0.938450
H	3.475453	2.814714	0.705576
H	4.021374	-1.483191	-0.363835
H	3.387004	-0.759580	-1.863619
H	2.930081	-2.412952	-1.406985

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	2.073523
S1	C8	1.835720
S2	P3	1.920894
P3	O5	1.603965
P3	O6	1.597987
O4	C16	1.439911
O4	C10	1.314292
O5	C18	1.428275
O6	C19	1.434867
O7	C10	1.204553
C8	H20	1.089945
C8	C10	1.519364
C8	C9	1.510523
C9	C12	1.390982
C9	C11	1.393374
C11	H21	1.083155
C11	C13	1.386694
C12	H22	1.083201
C12	C14	1.387650
C13	H23	1.082340
C13	C15	1.388658
C14	H24	1.082336
C14	C15	1.387184
C15	H25	1.082379
C16	H26	1.088594
C16	H27	1.090920
C16	C17	1.510727
C17	H30	1.090116
C17	H29	1.089470
C17	H28	1.090889
C18	H32	1.087414
C18	H31	1.091286
C18	H33	1.090701
C19	H35	1.089309
C19	H36	1.086853
C19	H34	1.090895

Solvation input


CPCM Dielectric	-0.02633782Eh
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	-1906.37128586	Eh
Nuclear Repulsion	2014.35192065	Eh
Electronic Energy	-3920.72320650	Eh
One Electron Energy	-6629.38951114	Eh
Two Electron Energy	2708.66630464	Eh
Potential Energy	-3807.31661691	Eh
Kinetic Energy	1900.94533105	Eh
Virial Ratio	2.00285435
Dispersion correction	-0.018718119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74696	4.08604	-0.66091
y	-6.46708	6.63968	0.17260
z	-9.24649	8.22307	-1.02342
μ [Debye]			3.12754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37128586	Eh
Final Single Point Energy	-1906.39000398
CPCM Dielectric	-0.02633782	Eh
Nuclear Repulsion	2014.35192065	Eh
Dispersion correction	-0.018718119	Eh

Report data

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