Phenthoate_CONF123_octanol

Title:	Phenthoate_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381567
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_CONF123_octanol
S	1.227578	-0.865110	0.138821
S	1.622785	2.158055	-1.414134
P	1.771962	1.148049	0.218099
O	-0.605098	-2.950085	-0.248944
O	3.235474	1.026757	0.859004
O	0.932028	1.671590	1.469416
O	-1.528266	-2.246335	-2.163953
C	-0.318776	-0.682825	-0.834060
C	-1.371695	0.125402	-0.116077
C	-0.877396	-2.052181	-1.171242
C	-1.783399	-0.201567	1.173643
C	-1.939419	1.219745	-0.757278
C	-2.746146	0.563579	1.811404
C	-2.903912	1.986507	-0.116103
C	-3.307261	1.661698	1.169760
C	-1.167403	-4.272059	-0.376452
C	-2.596873	-4.317913	0.107091
C	4.383733	0.780523	0.041790
C	0.547784	3.042891	1.616753
H	-0.064603	-0.195599	-1.776853
H	-1.340768	-1.041872	1.693809
H	-1.620284	1.481585	-1.757975
H	-3.057307	0.305088	2.815314
H	-3.333394	2.841114	-0.622809
H	-4.054421	2.261472	1.673492
H	-1.076546	-4.617491	-1.406862
H	-0.527783	-4.895834	0.245060
H	-2.680398	-3.963360	1.134769
H	-3.266644	-3.730636	-0.520387
H	-2.943471	-5.351835	0.083556
H	4.345090	-0.212496	-0.409491
H	5.249546	0.839571	0.697239
H	4.476748	1.530478	-0.744437
H	-0.176464	3.072454	2.427586
H	0.085776	3.428313	0.707723
H	1.406614	3.662920	1.877537

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	1.836011
S1	P3	2.086971
S2	P3	1.925240
P3	O5	1.602292
P3	O6	1.595424
O4	C10	1.315679
O4	C16	1.442241
O5	C18	1.430723
O6	C19	1.431719
O7	C10	1.202831
C8	C10	1.516866
C8	H20	1.091262
C8	C9	1.509095
C9	C12	1.389617
C9	C11	1.392762
C11	H21	1.082870
C11	C13	1.385305
C12	H22	1.082498
C12	C14	1.388984
C13	C15	1.390116
C13	H23	1.082347
C14	C15	1.386230
C14	H24	1.082386
C15	H25	1.082461
C16	H26	1.090561
C16	C17	1.509735
C16	H27	1.088341
C17	H30	1.090724
C17	H28	1.090324
C17	H29	1.089594
C18	H32	1.087535
C18	H31	1.091437
C18	H33	1.090522
C19	H36	1.090886
C19	H34	1.087593
C19	H35	1.090109

Solvation input


CPCM Dielectric	-0.02390987Eh
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	-1906.36795946	Eh
Nuclear Repulsion	2033.62970731	Eh
Electronic Energy	-3939.99766677	Eh
One Electron Energy	-6668.28559287	Eh
Two Electron Energy	2728.28792610	Eh
Potential Energy	-3807.33574276	Eh
Kinetic Energy	1900.96778330	Eh
Virial Ratio	2.00284075
Dispersion correction	-0.019805575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73255	9.82089	0.08835
y	-5.71501	5.36654	-0.34847
z	5.51867	-4.00815	1.51052
μ [Debye]			3.94667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36795946	Eh
Final Single Point Energy	-1906.38776503
CPCM Dielectric	-0.02390987	Eh
Nuclear Repulsion	2033.62970731	Eh
Dispersion correction	-0.019805575	Eh

Report data

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