edifenphos_CONF194_octanol

Title:	edifenphos_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398337
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_CONF194_octanol
S	-1.121002	1.671903	1.501494
S	1.114515	-0.699094	1.089288
P	-0.879470	-0.232856	0.675592
O	-0.875633	-0.094562	-0.913477
O	-1.886099	-1.161034	1.245467
C	-0.093490	2.674036	0.448887
C	1.118386	-2.291318	0.289808
C	-2.000978	-0.524100	-1.716290
C	1.234117	2.906197	0.791401
C	1.511988	-2.399244	-1.039742
C	-0.652420	3.285656	-0.667826
C	0.735385	-3.416774	1.011066
C	-3.182222	0.408096	-1.615450
C	2.008225	3.742203	-0.000502
C	1.518919	-3.645950	-1.648175
C	0.127409	4.123110	-1.451302
C	0.747471	-4.659332	0.394201
C	1.456596	4.350575	-1.119913
C	1.136104	-4.774098	-0.933855
H	-1.612318	-0.549248	-2.733379
H	-2.275341	-1.543112	-1.440264
H	1.661323	2.445713	1.672884
H	1.812572	-1.519971	-1.594389
H	-1.690874	3.117091	-0.919895
H	0.433335	-3.324878	2.046208
H	-3.608792	0.428862	-0.611903
H	-2.920134	1.424852	-1.906991
H	-3.961593	0.059292	-2.295006
H	3.042307	3.922211	0.263707
H	1.824046	-3.734714	-2.682864
H	-0.306665	4.600989	-2.320014
H	0.449153	-5.537316	0.952584
H	2.061633	5.006596	-1.732417
H	1.142662	-5.744560	-1.413155

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	C6	1.779897
S1	P3	2.090110
S2	C7	1.781674
S2	P3	2.089138
P3	O4	1.595080
P3	O5	1.483096
O4	C8	1.447554
C6	C11	1.390514
C6	C9	1.390595
C7	C12	1.390523
C7	C10	1.390782
C8	C13	1.508143
C8	H20	1.089109
C8	H21	1.090803
C9	H22	1.082388
C9	C14	1.387537
C10	H23	1.082176
C10	C15	1.387269
C11	H24	1.081822
C11	C16	1.386830
C12	C17	1.387306
C12	H25	1.082219
C13	H27	1.089715
C13	H26	1.090642
C13	H28	1.091274
C14	H29	1.082375
C14	C18	1.388341
C15	C19	1.389071
C15	H30	1.082388
C16	H31	1.082335
C16	C18	1.388631
C17	H32	1.082424
C17	C19	1.388503
C18	H33	1.082402
C19	H34	1.082390

Solvation input


CPCM Dielectric	-0.02629082Eh
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	-1830.90540715	Eh
Nuclear Repulsion	1881.50680661	Eh
Electronic Energy	-3712.41221375	Eh
One Electron Energy	-6258.37671175	Eh
Two Electron Energy	2545.96449800	Eh
Potential Energy	-3656.62208490	Eh
Kinetic Energy	1825.71667775	Eh
Virial Ratio	2.00284202
Dispersion correction	-0.017541696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63885	3.50385	0.86501
y	-0.74003	1.21945	0.47942
z	-14.78791	12.50808	-2.27983
μ [Debye]			6.31662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90540715	Eh
Final Single Point Energy	-1830.92294884
CPCM Dielectric	-0.02629082	Eh
Nuclear Repulsion	1881.50680661	Eh
Dispersion correction	-0.017541696	Eh

Report data

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