edifenphos_CONF121_octanol

Title:	edifenphos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398346
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF121_octanol
S	-0.156830	0.853509	-1.173175
S	-1.102991	-2.175205	-0.400326
P	-0.823354	-0.283908	0.455162
O	-2.292146	0.196793	0.826164
O	0.076401	-0.232089	1.626627
C	0.375148	2.284199	-0.256839
C	0.613282	-2.655532	-0.402609
C	-3.391832	0.309894	-0.097169
C	-0.492477	3.355597	-0.081237
C	1.177436	-3.184480	0.752859
C	1.665952	2.323012	0.257370
C	1.369033	-2.508770	-1.559291
C	-4.343372	1.356994	0.420808
C	-0.060998	4.474582	0.616687
C	2.513776	-3.554361	0.750047
C	2.087838	3.445636	0.953232
C	2.704932	-2.883755	-1.552282
C	1.226399	4.519609	1.134234
C	3.278399	-3.400015	-0.398822
H	-3.026621	0.580720	-1.090871
H	-3.884513	-0.662005	-0.169509
H	-1.495141	3.319058	-0.487219
H	0.580686	-3.305464	1.647059
H	2.335707	1.485230	0.114982
H	0.922783	-2.101871	-2.456996
H	-3.870290	2.338171	0.467969
H	-5.197574	1.427873	-0.252795
H	-4.719809	1.102451	1.411855
H	-0.733746	5.310589	0.756246
H	2.958331	-3.959691	1.649608
H	3.091245	3.478289	1.357029
H	3.298076	-2.766131	-2.449635
H	1.559727	5.392975	1.679389
H	4.322736	-3.683986	-0.395074

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	2.095102
S1	C6	1.780322
S2	P3	2.094531
S2	C7	1.782221
P3	O5	1.478031
P3	O4	1.589360
O4	C8	1.440363
C6	C9	1.389785
C6	C11	1.389997
C7	C12	1.389465
C7	C10	1.390382
C8	H20	1.092781
C8	H21	1.092042
C8	C13	1.506701
C9	H22	1.082355
C9	C14	1.387588
C10	H23	1.081823
C10	C15	1.386587
C11	C16	1.386541
C11	H24	1.082000
C12	H25	1.081934
C12	C17	1.387548
C13	H28	1.090262
C13	H26	1.090293
C13	H27	1.090149
C14	H29	1.082116
C14	C18	1.388263
C15	H30	1.082188
C15	C19	1.388658
C16	H31	1.082102
C16	C18	1.388617
C17	C19	1.387753
C17	H32	1.082080
C18	H33	1.082160
C19	H34	1.082263

Solvation input


CPCM Dielectric	-0.02853890Eh
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	-1830.90596427	Eh
Nuclear Repulsion	1869.42763293	Eh
Electronic Energy	-3700.33359720	Eh
One Electron Energy	-6234.49948146	Eh
Two Electron Energy	2534.16588426	Eh
Potential Energy	-3656.64295021	Eh
Kinetic Energy	1825.73698593	Eh
Virial Ratio	2.00283117
Dispersion correction	-0.016542940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86129	2.48894	-0.37235
y	7.63193	-7.04341	0.58852
z	0.87498	-2.13734	-1.26236
μ [Debye]			3.66456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90596427	Eh
Final Single Point Energy	-1830.92250721
CPCM Dielectric	-0.0285389	Eh
Nuclear Repulsion	1869.42763293	Eh
Dispersion correction	-0.016542940	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License