Phenthoate_CONF125_octanol

Title:	Phenthoate_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381566
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_CONF125_octanol
S	0.369458	1.326981	-0.351632
S	1.831804	-1.521646	-1.563623
P	2.074192	0.156351	-0.655383
O	-1.436668	-2.067612	0.450080
O	2.793614	-0.081180	0.753307
O	2.923466	1.300352	-1.393573
O	-0.057225	-0.841541	1.717364
C	-0.929309	0.049304	-0.354900
C	-2.248840	0.753001	-0.142162
C	-0.726050	-0.995800	0.729583
C	-3.226598	0.698329	-1.128413
C	-2.500128	1.452941	1.036009
C	-4.444269	1.337376	-0.941297
C	-3.716259	2.092255	1.219525
C	-4.690975	2.035915	0.231735
C	-1.414146	-3.173396	1.372468
C	-0.184930	-4.033183	1.192117
C	2.959065	0.967944	1.713154
C	4.300109	1.065614	-1.720683
H	-0.928301	-0.440719	-1.329389
H	-3.034511	0.156995	-2.046681
H	-1.748736	1.504232	1.815231
H	-5.199196	1.289482	-1.715434
H	-3.902664	2.635490	2.136870
H	-5.639671	2.536283	0.376862
H	-1.504048	-2.808398	2.396509
H	-2.315235	-3.736750	1.137398
H	-0.083769	-4.369610	0.160139
H	0.730214	-3.517726	1.480978
H	-0.280012	-4.918286	1.822245
H	2.011305	1.200400	2.198439
H	3.368407	1.875856	1.267847
H	3.658961	0.599110	2.459648
H	4.900949	0.882686	-0.829089
H	4.659911	1.966005	-2.211769
H	4.399994	0.220928	-2.403566

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	2.090157
S1	C8	1.821885
S2	P3	1.923363
P3	O5	1.599499
P3	O6	1.604659
O4	C16	1.440161
O4	C10	1.316009
O5	C18	1.431552
O6	C19	1.434311
O7	C10	1.202844
C8	C9	1.510500
C8	H20	1.090758
C8	C10	1.519757
C9	C12	1.393251
C9	C11	1.389853
C11	H21	1.083123
C11	C13	1.387846
C12	C14	1.386137
C12	H22	1.083701
C13	C15	1.387381
C13	H23	1.082357
C14	H24	1.082300
C14	C15	1.388875
C15	H25	1.082337
C16	H26	1.090856
C16	H27	1.088387
C16	C17	1.510871
C17	H30	1.090646
C17	H29	1.089323
C17	H28	1.090135
C18	H33	1.087725
C18	H32	1.090946
C18	H31	1.089856
C19	H35	1.086889
C19	H34	1.090601
C19	H36	1.090780

Solvation input


CPCM Dielectric	-0.02656596Eh
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	-1906.37050628	Eh
Nuclear Repulsion	2014.03848394	Eh
Electronic Energy	-3920.40899022	Eh
One Electron Energy	-6629.76084746	Eh
Two Electron Energy	2709.35185724	Eh
Potential Energy	-3807.32602750	Eh
Kinetic Energy	1900.95552123	Eh
Virial Ratio	2.00284856
Dispersion correction	-0.018191048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.67759	2.41579	-0.26179
y	-4.47921	5.18304	0.70382
z	7.52762	-6.91884	0.60878
μ [Debye]			2.45718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37050628	Eh
Final Single Point Energy	-1906.38869733
CPCM Dielectric	-0.02656596	Eh
Nuclear Repulsion	2014.03848394	Eh
Dispersion correction	-0.018191048	Eh

Report data

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