edifenphos_CONF159_octanol

Title:	edifenphos_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398338
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_CONF159_octanol
S	0.167093	1.083770	-1.279217
S	-0.200565	-0.906788	1.465117
P	-1.215349	0.267691	0.058750
O	-1.930331	-0.734392	-0.953114
O	-2.052554	1.250014	0.786073
C	0.802086	2.366776	-0.221810
C	0.484711	-2.161637	0.407348
C	-3.371340	-0.882011	-0.977073
C	1.953837	2.150368	0.525421
C	-0.237748	-3.327509	0.177907
C	0.162839	3.601877	-0.192851
C	1.747676	-1.994397	-0.148608
C	-3.900125	-1.652481	0.206579
C	2.463459	3.175816	1.309159
C	0.304262	-4.323433	-0.620288
C	0.683362	4.623243	0.587492
C	2.281088	-2.994021	-0.949732
C	1.830836	4.410719	1.340122
C	1.560330	-4.155791	-1.188274
H	-3.835577	0.102902	-1.046622
H	-3.573352	-1.411046	-1.906635
H	2.454278	1.191992	0.495096
H	-1.215672	-3.458340	0.622250
H	-0.729664	3.767682	-0.781509
H	2.312843	-1.092221	0.041307
H	-4.973219	-1.799092	0.075574
H	-3.438096	-2.636237	0.287549
H	-3.755559	-1.118117	1.145716
H	3.358210	3.007701	1.894125
H	-0.258049	-5.230426	-0.799774
H	0.189794	5.586038	0.607128
H	3.262157	-2.862323	-1.387234
H	2.233773	5.209851	1.948841
H	1.979005	-4.933421	-1.814019

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	2.089805
S1	C6	1.779728
S2	P3	2.094530
S2	C7	1.778517
P3	O5	1.481509
P3	O4	1.593499
O4	C8	1.448749
C6	C9	1.389862
C6	C11	1.391025
C7	C12	1.390013
C7	C10	1.390629
C8	H20	1.091058
C8	C13	1.508068
C8	H21	1.088473
C9	H22	1.081594
C9	C14	1.387625
C10	H23	1.082078
C10	C15	1.386634
C11	H24	1.081929
C11	C16	1.386747
C12	H25	1.081389
C12	C17	1.387651
C13	H27	1.089864
C13	H28	1.090148
C13	H26	1.090957
C14	H29	1.082140
C14	C18	1.387860
C15	C19	1.388675
C15	H30	1.082148
C16	H31	1.082113
C16	C18	1.388638
C17	H32	1.082242
C17	C19	1.387841
C18	H33	1.082363
C19	H34	1.082383

Solvation input


CPCM Dielectric	-0.02682895Eh
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	-1830.90526871	Eh
Nuclear Repulsion	1885.14229798	Eh
Electronic Energy	-3716.04756669	Eh
One Electron Energy	-6265.74239200	Eh
Two Electron Energy	2549.69482531	Eh
Potential Energy	-3656.63897660	Eh
Kinetic Energy	1825.73370789	Eh
Virial Ratio	2.00283259
Dispersion correction	-0.017827207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43757	4.06950	0.63193
y	-5.66816	4.51651	-1.15166
z	-0.96031	0.18717	-0.77314
μ [Debye]			3.87438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90526871	Eh
Final Single Point Energy	-1830.92309592
CPCM Dielectric	-0.02682895	Eh
Nuclear Repulsion	1885.14229798	Eh
Dispersion correction	-0.017827207	Eh

Report data

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