Phenthoate_CONF139_octanol

Title:	Phenthoate_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381564
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_CONF139_octanol
S	1.397085	-0.429708	0.675463
S	1.544729	1.347346	-2.234400
P	1.778290	1.370445	-0.328219
O	-1.343043	-2.856122	-0.564396
O	3.246316	1.678166	0.239925
O	0.908209	2.511581	0.361632
O	-0.011119	-2.849566	1.235004
C	-0.158071	-0.895937	-0.168019
C	-1.309179	0.018625	0.166473
C	-0.474644	-2.315304	0.260838
C	-1.693084	0.228083	1.488975
C	-2.000493	0.657273	-0.855733
C	-2.751683	1.073610	1.781291
C	-3.060889	1.504687	-0.561021
C	-3.436835	1.716488	0.756964
C	-1.812900	-4.190592	-0.282799
C	-2.728431	-4.594696	-1.408021
C	4.399275	1.030661	-0.306637
C	0.923757	2.766411	1.771057
H	0.024265	-0.882729	-1.245539
H	-1.160359	-0.259765	2.297063
H	-1.704538	0.500007	-1.885356
H	-3.041743	1.233393	2.811859
H	-3.588287	2.002256	-1.364566
H	-4.259848	2.381073	0.987958
H	-0.959625	-4.866624	-0.208111
H	-2.336988	-4.193691	0.674939
H	-3.094744	-5.604570	-1.223576
H	-3.593354	-3.935111	-1.483023
H	-2.208428	-4.600320	-2.366348
H	5.268602	1.530501	0.114288
H	4.424916	1.121850	-1.393199
H	4.426529	-0.025100	-0.031977
H	0.029898	3.343501	1.993903
H	1.804011	3.346976	2.045123
H	0.901369	1.843901	2.352601

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	1.829574
S1	P3	2.096007
S2	P3	1.920576
P3	O5	1.603926
P3	O6	1.592208
O4	C16	1.442523
O4	C10	1.314387
O5	C18	1.430841
O6	C19	1.432361
O7	C10	1.203865
C8	H20	1.092918
C8	C10	1.516159
C8	C9	1.507766
C9	C11	1.392935
C9	C12	1.389493
C11	C13	1.386000
C11	H21	1.083881
C12	H22	1.082795
C12	C14	1.389030
C13	C15	1.389954
C13	H23	1.082467
C14	C15	1.386824
C14	H24	1.082316
C15	H25	1.082766
C16	H26	1.091181
C16	H27	1.091760
C16	C17	1.505862
C17	H30	1.090333
C17	H29	1.090307
C17	H28	1.089977
C18	H33	1.091243
C18	H32	1.090683
C18	H31	1.087542
C19	H36	1.090743
C19	H35	1.089502
C19	H34	1.087050

Solvation input


CPCM Dielectric	-0.02556579Eh
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	-1906.37172105	Eh
Nuclear Repulsion	2013.81650092	Eh
Electronic Energy	-3920.18822196	Eh
One Electron Energy	-6628.63327843	Eh
Two Electron Energy	2708.44505646	Eh
Potential Energy	-3807.32209303	Eh
Kinetic Energy	1900.95037199	Eh
Virial Ratio	2.00285192
Dispersion correction	-0.018674546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87654	10.23339	-0.64315
y	-8.11041	7.69014	-0.42027
z	2.58456	-1.76244	0.82211
μ [Debye]			2.86010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37172105	Eh
Final Single Point Energy	-1906.39039559
CPCM Dielectric	-0.02556579	Eh
Nuclear Repulsion	2013.81650092	Eh
Dispersion correction	-0.018674546	Eh

Report data

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