edifenphos_CONF221_octanol

Title:	edifenphos_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398334
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_CONF221_octanol
S	-1.106834	1.931596	-1.017826
S	0.438062	-0.900280	-1.430730
P	-0.723708	0.123912	-0.034866
O	-2.126740	-0.630186	-0.110315
O	-0.122250	0.272045	1.311610
C	0.265570	2.864476	-0.374423
C	0.692062	-2.380312	-0.472962
C	-2.983111	-0.720260	1.054918
C	1.497977	2.828053	-1.015456
C	1.703369	-2.423370	0.480171
C	0.077499	3.647752	0.757944
C	-0.109578	-3.491653	-0.708462
C	-2.665580	-1.951333	1.864569
C	2.552190	3.573871	-0.508036
C	1.912211	-3.590519	1.199510
C	1.133886	4.399063	1.250771
C	0.111358	-4.656507	0.012410
C	2.370963	4.359422	0.621962
C	1.119444	-4.706328	0.965563
H	-2.902384	0.185702	1.658770
H	-3.996340	-0.761478	0.658189
H	1.636852	2.222275	-1.901230
H	2.326917	-1.556550	0.654105
H	-0.885752	3.672614	1.249867
H	-0.896175	-3.450885	-1.450590
H	-1.653438	-1.923453	2.267709
H	-3.356928	-2.011862	2.706400
H	-2.781593	-2.859927	1.273344
H	3.515529	3.541205	-0.999542
H	2.698525	-3.627832	1.942104
H	0.989793	5.012737	2.130176
H	-0.507899	-5.524841	-0.170788
H	3.194564	4.943083	1.012273
H	1.289176	-5.616711	1.525633

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	1.779810
S1	P3	2.093016
S2	C7	1.781104
S2	P3	2.084974
P3	O4	1.594633
P3	O5	1.482124
O4	C8	1.448880
C6	C9	1.389632
C6	C11	1.389657
C7	C10	1.390345
C7	C12	1.390383
C8	H21	1.088910
C8	H20	1.091751
C8	C13	1.507283
C9	H22	1.082058
C9	C14	1.387474
C10	H23	1.081870
C10	C15	1.386831
C11	H24	1.081877
C11	C16	1.386831
C12	C17	1.387571
C12	H25	1.082197
C13	H28	1.090206
C13	H26	1.089831
C13	H27	1.091011
C14	C18	1.388103
C14	H29	1.081974
C15	C19	1.388611
C15	H30	1.082187
C16	C18	1.388284
C16	H31	1.081994
C17	H32	1.082148
C17	C19	1.388244
C18	H33	1.082276
C19	H34	1.082259

Solvation input


CPCM Dielectric	-0.02497694Eh
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	-1830.90649398	Eh
Nuclear Repulsion	1868.33264842	Eh
Electronic Energy	-3699.23914239	Eh
One Electron Energy	-6232.55962398	Eh
Two Electron Energy	2533.32048159	Eh
Potential Energy	-3656.64498397	Eh
Kinetic Energy	1825.73849000	Eh
Virial Ratio	2.00283064
Dispersion correction	-0.017095506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08226	0.87306	-0.20920
y	-7.26796	6.68588	-0.58208
z	11.31123	-10.93747	0.37375
μ [Debye]			1.83691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90649398	Eh
Final Single Point Energy	-1830.92358948
CPCM Dielectric	-0.02497694	Eh
Nuclear Repulsion	1868.33264842	Eh
Dispersion correction	-0.017095506	Eh

Report data

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