edifenphos_CONF59_octanol

Title:	edifenphos_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398297
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_CONF59_octanol
S	-0.543254	0.697055	1.425686
S	-0.178650	-1.199686	-1.381026
P	-1.507237	-0.618952	0.115184
O	-2.509869	0.179258	-0.834130
O	-2.107480	-1.683936	0.954144
C	0.404055	1.778139	0.382596
C	1.126812	-1.843005	-0.357994
C	-3.907529	0.343436	-0.491834
C	1.751196	1.934259	0.694030
C	2.364742	-1.211908	-0.393453
C	-0.165701	2.510543	-0.653968
C	0.931992	-2.978504	0.421531
C	-4.127750	1.252009	0.692375
C	2.530514	2.814519	-0.042573
C	3.411058	-1.714924	0.366244
C	0.628503	3.367745	-1.401017
C	1.979748	-3.462568	1.190789
C	1.974207	3.523941	-1.097388
C	3.217643	-2.833979	1.164195
H	-4.356214	0.764164	-1.389696
H	-4.352944	-0.637950	-0.322358
H	2.192677	1.368029	1.504172
H	2.510967	-0.333588	-1.008050
H	-1.217976	2.421862	-0.884327
H	-0.023687	-3.484769	0.429089
H	-3.763534	0.818293	1.623749
H	-3.657823	2.225583	0.551489
H	-5.200440	1.414520	0.807173
H	3.576602	2.937031	0.206399
H	4.375734	-1.225341	0.336697
H	0.187400	3.925286	-2.217060
H	1.828553	-4.339618	1.806408
H	2.586332	4.201113	-1.678746
H	4.032972	-3.219551	1.762518

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	2.092499
S1	C6	1.775999
S2	P3	2.083516
S2	C7	1.778956
P3	O5	1.482679
P3	O4	1.594869
O4	C8	1.448301
C6	C11	1.391223
C6	C9	1.391457
C7	C10	1.389968
C7	C12	1.391033
C8	H20	1.088341
C8	H21	1.090979
C8	C13	1.508759
C9	C14	1.387364
C9	H22	1.082521
C10	H23	1.081923
C10	C15	1.387423
C11	C16	1.386953
C11	H24	1.080839
C12	C17	1.387036
C12	H25	1.081519
C13	H27	1.090196
C13	H26	1.090055
C13	H28	1.090987
C14	H29	1.082264
C14	C18	1.387585
C15	C19	1.387955
C15	H30	1.082203
C16	C18	1.388347
C16	H31	1.082289
C17	C19	1.388602
C17	H32	1.082157
C18	H33	1.082237
C19	H34	1.082320

Solvation input


CPCM Dielectric	-0.02425773Eh
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	-1830.90483384	Eh
Nuclear Repulsion	1913.95276377	Eh
Electronic Energy	-3744.85759761	Eh
One Electron Energy	-6323.04691027	Eh
Two Electron Energy	2578.18931266	Eh
Potential Energy	-3656.63272747	Eh
Kinetic Energy	1825.72789364	Eh
Virial Ratio	2.00283555
Dispersion correction	-0.019059912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07287	0.89713	0.97000
y	7.41013	-5.89881	1.51132
z	0.73116	-1.36986	-0.63870
μ [Debye]			4.84472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90483384	Eh
Final Single Point Energy	-1830.92389375
CPCM Dielectric	-0.02425773	Eh
Nuclear Repulsion	1913.95276377	Eh
Dispersion correction	-0.019059912	Eh

Report data

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