edifenphos_CONF241_octanol

Title:	edifenphos_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398323
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_CONF241_octanol
S	-1.244370	1.953662	-0.686618
S	0.492146	-0.752457	-1.346202
P	-0.771520	0.073427	0.090472
O	-2.136526	-0.720130	-0.133272
O	-0.225956	0.080504	1.468435
C	0.260681	2.792858	-0.238474
C	0.827915	-2.266115	-0.468255
C	-3.101807	-0.850303	0.940648
C	1.250251	2.969102	-1.198540
C	1.887850	-2.324343	0.428874
C	0.423695	3.292459	1.048717
C	0.028157	-3.380299	-0.696752
C	-2.908922	-2.150114	1.677472
C	2.415873	3.642680	-0.863058
C	2.149102	-3.510896	1.097807
C	1.593629	3.962211	1.375114
C	0.296463	-4.561938	-0.021034
C	2.589440	4.135256	0.422926
C	1.354998	-4.627886	0.874518
H	-3.039397	0.001734	1.620953
H	-4.076670	-0.810734	0.456540
H	1.113606	2.583603	-2.200447
H	2.505737	-1.453107	0.601093
H	-0.354741	3.164597	1.788934
H	-0.796652	-3.327157	-1.395153
H	-1.936189	-2.196689	2.166933
H	-3.675307	-2.239530	2.448913
H	-3.006958	-3.006832	1.010484
H	3.189001	3.777521	-1.608046
H	2.974254	-3.561055	1.796134
H	1.726983	4.348320	2.377235
H	-0.325276	-5.430473	-0.194633
H	3.501361	4.656841	0.683362
H	1.561997	-5.551601	1.399171

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	2.088717
S1	C6	1.780523
S2	C7	1.781767
S2	P3	2.083979
P3	O4	1.594690
P3	O5	1.482050
O4	C8	1.449833
C6	C11	1.390336
C6	C9	1.389978
C7	C10	1.389854
C7	C12	1.390406
C8	H21	1.089167
C8	H20	1.092098
C8	C13	1.506527
C9	H22	1.082173
C9	C14	1.387419
C10	H23	1.081895
C10	C15	1.386951
C11	C16	1.387029
C11	H24	1.081773
C12	C17	1.387391
C12	H25	1.082080
C13	H28	1.090160
C13	H26	1.089932
C13	H27	1.091083
C14	C18	1.387988
C14	H29	1.082089
C15	C19	1.388570
C15	H30	1.082152
C16	C18	1.388613
C16	H31	1.082178
C17	H32	1.082150
C17	C19	1.388113
C18	H33	1.082348
C19	H34	1.082293

Solvation input


CPCM Dielectric	-0.02496322Eh
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	-1830.90718805	Eh
Nuclear Repulsion	1872.11442609	Eh
Electronic Energy	-3703.02161415	Eh
One Electron Energy	-6240.14715925	Eh
Two Electron Energy	2537.12554510	Eh
Potential Energy	-3656.64789608	Eh
Kinetic Energy	1825.74070803	Eh
Virial Ratio	2.00282980
Dispersion correction	-0.017045152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87401	0.76655	-0.10746
y	-8.03911	7.50984	-0.52927
z	9.31295	-9.20642	0.10652
μ [Debye]			1.39919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90718805	Eh
Final Single Point Energy	-1830.92423321
CPCM Dielectric	-0.02496322	Eh
Nuclear Repulsion	1872.11442609	Eh
Dispersion correction	-0.017045152	Eh

Report data

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