edifenphos_CONF232_octanol

Title:	edifenphos_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398330
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_CONF232_octanol
S	0.327377	0.887077	-1.320849
S	-0.885600	-2.122865	-1.047652
P	-0.867272	-0.277068	-0.066850
O	-2.348330	0.255793	-0.326324
O	-0.421243	-0.326069	1.345321
C	0.428358	2.330015	-0.282394
C	0.681413	-2.716185	-0.440507
C	-3.291215	0.413427	0.762974
C	1.352876	2.372244	0.755771
C	1.828756	-2.543597	-1.205698
C	-0.403180	3.414747	-0.535645
C	0.740565	-3.363191	0.788968
C	-3.148615	1.764628	1.416143
C	1.438647	3.508245	1.545990
C	3.044838	-3.011335	-0.728264
C	-0.305439	4.549739	0.257146
C	1.960071	-3.829335	1.256600
C	0.612163	4.596408	1.297492
C	3.112057	-3.649891	0.502264
H	-4.271199	0.302041	0.301688
H	-3.172649	-0.394099	1.487245
H	2.002528	1.527705	0.943239
H	1.777312	-2.045269	-2.164737
H	-1.120764	3.375669	-1.344819
H	-0.156835	-3.503327	1.376677
H	-2.179413	1.882078	1.900927
H	-3.281027	2.572702	0.696539
H	-3.918472	1.871897	2.181729
H	2.154920	3.542993	2.356501
H	3.940610	-2.871396	-1.318967
H	-0.950559	5.396142	0.061127
H	2.009191	-4.330381	2.214525
H	0.684667	5.481918	1.915468
H	4.062746	-4.010079	0.873572

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	1.780634
S1	P3	2.086848
S2	P3	2.090281
S2	C7	1.782185
P3	O4	1.595243
P3	O5	1.481746
O4	C8	1.449293
C6	C9	1.390792
C6	C11	1.390049
C7	C10	1.389856
C7	C12	1.390584
C8	H21	1.091203
C8	H20	1.088834
C8	C13	1.507551
C9	H22	1.081868
C9	C14	1.386471
C10	H23	1.082004
C10	C15	1.387652
C11	C16	1.387904
C11	H24	1.082228
C12	C17	1.386782
C12	H25	1.081835
C13	H27	1.090113
C13	H26	1.090029
C13	H28	1.091013
C14	C18	1.388858
C14	H29	1.082212
C15	C19	1.387974
C15	H30	1.082091
C16	H31	1.082128
C16	C18	1.387981
C17	H32	1.082165
C17	C19	1.388631
C18	H33	1.082256
C19	H34	1.082319

Solvation input


CPCM Dielectric	-0.02444346Eh
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	-1830.90646737	Eh
Nuclear Repulsion	1876.95596352	Eh
Electronic Energy	-3707.86243089	Eh
One Electron Energy	-6249.80067822	Eh
Two Electron Energy	2541.93824733	Eh
Potential Energy	-3656.64115665	Eh
Kinetic Energy	1825.73468928	Eh
Virial Ratio	2.00283271
Dispersion correction	-0.017453578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73946	1.63773	-0.10173
y	8.29894	-7.61000	0.68894
z	10.29482	-10.00795	0.28687
μ [Debye]			1.91444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90646737	Eh
Final Single Point Energy	-1830.92392095
CPCM Dielectric	-0.02444346	Eh
Nuclear Repulsion	1876.95596352	Eh
Dispersion correction	-0.017453578	Eh

Report data

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