edifenphos_CONF321_octanol

Title:	edifenphos_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398308
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_CONF321_octanol
S	-0.068720	1.729909	-1.391497
S	0.291022	-1.422371	-1.729794
P	0.288016	0.029642	-0.220150
O	-0.995834	-0.218275	0.691546
O	1.499422	0.087572	0.629046
C	0.150722	2.914131	-0.077764
C	0.486591	-2.832543	-0.655617
C	-2.341945	-0.320652	0.197714
C	1.403030	3.478391	0.133190
C	-0.612937	-3.635321	-0.375855
C	-0.936298	3.278554	0.708265
C	1.738970	-3.135615	-0.133226
C	-3.282108	-0.097862	1.353507
C	1.564364	4.416410	1.142178
C	-0.457631	-4.743555	0.443525
C	-0.762000	4.210235	1.720797
C	1.882203	-4.243159	0.689145
C	0.485773	4.778549	1.937828
C	0.786442	-5.044519	0.980098
H	-2.512386	0.417640	-0.589738
H	-2.485854	-1.311513	-0.235943
H	2.243337	3.191245	-0.484718
H	-1.582612	-3.400890	-0.794595
H	-1.911125	2.843150	0.531573
H	2.594900	-2.517143	-0.366973
H	-4.308879	-0.219786	1.007448
H	-3.112072	-0.820070	2.152402
H	-3.183258	0.906870	1.765171
H	2.537109	4.860082	1.308920
H	-1.312716	-5.368959	0.664357
H	-1.603947	4.492144	2.339434
H	2.853812	-4.478756	1.102945
H	0.617610	5.506355	2.727639
H	0.902982	-5.906590	1.623732

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	1.782254
S1	P3	2.095286
S2	P3	2.094606
S2	C7	1.783448
P3	O5	1.480538
P3	O4	1.594027
O4	C8	1.437486
C6	C9	1.389664
C6	C11	1.390057
C7	C12	1.390395
C7	C10	1.389849
C8	H21	1.091134
C8	C13	1.506453
C8	H20	1.092797
C9	C14	1.387071
C9	H22	1.081841
C10	C15	1.386970
C10	H23	1.081929
C11	H24	1.082167
C11	C16	1.386950
C12	C17	1.386890
C12	H25	1.081555
C13	H28	1.090287
C13	H27	1.090289
C13	H26	1.090358
C14	H29	1.082072
C14	C18	1.388367
C15	H30	1.082159
C15	C19	1.387879
C16	H31	1.082155
C16	C18	1.388172
C17	H32	1.082017
C17	C19	1.388353
C18	H33	1.082074
C19	H34	1.082133

Solvation input


CPCM Dielectric	-0.03008053Eh
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	-1830.90484336	Eh
Nuclear Repulsion	1861.24956300	Eh
Electronic Energy	-3692.15440636	Eh
One Electron Energy	-6217.88331197	Eh
Two Electron Energy	2525.72890561	Eh
Potential Energy	-3656.63991945	Eh
Kinetic Energy	1825.73507609	Eh
Virial Ratio	2.00283161
Dispersion correction	-0.016872915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.52148	8.59481	-1.92667
y	-1.52560	1.27638	-0.24921
z	11.25515	-11.00123	0.25392
μ [Debye]			4.98000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90484336	Eh
Final Single Point Energy	-1830.92171627
CPCM Dielectric	-0.03008053	Eh
Nuclear Repulsion	1861.249563	Eh
Dispersion correction	-0.016872915	Eh

Report data

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