edifenphos_CONF62_octanol

Title:	edifenphos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398296
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_CONF62_octanol
S	-0.894052	1.815074	-0.577316
S	-1.073927	-1.603534	-0.946105
P	-1.646023	0.035622	0.229883
O	-3.162545	0.185506	-0.234327
O	-1.371042	-0.139071	1.675519
C	0.715587	1.863796	0.182611
C	0.687307	-1.627745	-0.688782
C	-4.259674	-0.259571	0.601000
C	0.849911	2.128280	1.541288
C	1.506619	-1.544823	-1.809789
C	1.838338	1.710898	-0.622615
C	1.239987	-1.795418	0.577411
C	-4.436559	-1.756278	0.554720
C	2.118286	2.204883	2.096757
C	2.883500	-1.626981	-1.661611
C	3.102472	1.805752	-0.060078
C	2.618435	-1.844705	0.716956
C	3.243615	2.043867	1.299886
C	3.441247	-1.765888	-0.399058
H	-4.108724	0.091442	1.622634
H	-5.132827	0.249714	0.199157
H	-0.022902	2.277857	2.161414
H	1.073470	-1.413558	-2.792999
H	1.726436	1.513994	-1.680310
H	0.606115	-1.887539	1.448325
H	-5.313741	-2.026122	1.144558
H	-4.597820	-2.111268	-0.463635
H	-3.583028	-2.286413	0.980073
H	2.225732	2.399633	3.155685
H	3.519310	-1.568300	-2.535437
H	3.975952	1.685125	-0.687071
H	3.049417	-1.959005	1.702841
H	4.230746	2.109830	1.738118
H	4.516013	-1.815735	-0.283319

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	2.093676
S1	C6	1.780674
S2	C7	1.780097
S2	P3	2.096920
P3	O5	1.481889
P3	O4	1.593046
O4	C8	1.448985
C6	C9	1.390683
C6	C11	1.390085
C7	C10	1.390973
C7	C12	1.391695
C8	C13	1.507834
C8	H20	1.090748
C8	H21	1.087771
C9	H22	1.081079
C9	C14	1.386791
C10	H23	1.082382
C10	C15	1.387266
C11	H24	1.081671
C11	C16	1.386896
C12	C17	1.386370
C12	H25	1.081097
C13	H27	1.090445
C13	H28	1.091093
C13	H26	1.090950
C14	C18	1.388270
C14	H29	1.082035
C15	C19	1.387234
C15	H30	1.082252
C16	C18	1.387848
C16	H31	1.081960
C17	H32	1.082026
C17	C19	1.388783
C18	H33	1.082047
C19	H34	1.082129

Solvation input


CPCM Dielectric	-0.02260816Eh
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	-1830.90351411	Eh
Nuclear Repulsion	1925.68134327	Eh
Electronic Energy	-3756.58485738	Eh
One Electron Energy	-6347.03768034	Eh
Two Electron Energy	2590.45282296	Eh
Potential Energy	-3656.63626802	Eh
Kinetic Energy	1825.73275392	Eh
Virial Ratio	2.00283216
Dispersion correction	-0.020103055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39221	-2.56741	0.82480
y	-4.41156	4.25082	-0.16075
z	4.57879	-4.90495	-0.32615
μ [Debye]			2.29117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90351411	Eh
Final Single Point Energy	-1830.92361716
CPCM Dielectric	-0.02260816	Eh
Nuclear Repulsion	1925.68134327	Eh
Dispersion correction	-0.020103055	Eh

Report data

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