edifenphos_CONF152_octanol

Title:	edifenphos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398341
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_CONF152_octanol
S	0.144077	0.868207	-1.052935
S	-1.048160	-2.093986	-0.401659
P	-0.699824	-0.241751	0.510472
O	-2.160887	0.331674	0.772839
O	0.108406	-0.265129	1.749174
C	0.370711	2.399176	-0.172046
C	0.613617	-2.730397	-0.342777
C	-3.174935	0.483416	-0.240270
C	-0.575909	3.408747	-0.308999
C	1.062404	-3.374575	0.804628
C	1.500049	2.588147	0.616021
C	1.427179	-2.628496	-1.465132
C	-4.164949	1.516489	0.229637
C	-0.390358	4.612913	0.353767
C	2.338371	-3.918199	0.824105
C	1.674304	3.794065	1.277825
C	2.702919	-3.173024	-1.434317
C	0.731589	4.805167	1.147857
C	3.158195	-3.817335	-0.292343
H	-2.720006	0.786077	-1.186355
H	-3.663916	-0.481286	-0.392028
H	-1.448894	3.258871	-0.931019
H	0.420770	-3.459406	1.671688
H	2.238205	1.802988	0.710297
H	1.069078	-2.131955	-2.357404
H	-3.689373	2.485448	0.384192
H	-4.937966	1.638413	-0.529553
H	-4.652012	1.214386	1.157656
H	-1.124780	5.400651	0.248456
H	2.691008	-4.423505	1.713562
H	2.549531	3.942758	1.896095
H	3.339143	-3.094033	-2.305962
H	0.872237	5.744923	1.665557
H	4.152671	-4.244513	-0.273000

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	2.094855
S1	C6	1.780785
S2	P3	2.093823
S2	C7	1.780446
P3	O5	1.479245
P3	O4	1.591338
O4	C8	1.441426
C6	C9	1.390712
C6	C11	1.390023
C7	C12	1.389945
C7	C10	1.390293
C8	H20	1.092539
C8	H21	1.092146
C8	C13	1.506048
C9	H22	1.082347
C9	C14	1.386976
C10	H23	1.081981
C10	C15	1.387083
C11	H24	1.081775
C11	C16	1.386574
C12	H25	1.082099
C12	C17	1.387434
C13	H28	1.090741
C13	H26	1.090386
C13	H27	1.090317
C14	H29	1.082126
C14	C18	1.387914
C15	H30	1.082045
C15	C19	1.388791
C16	C18	1.388499
C16	H31	1.081846
C17	C19	1.387990
C17	H32	1.082028
C18	H33	1.082098
C19	H34	1.082515

Solvation input


CPCM Dielectric	-0.02871217Eh
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	-1830.90628243	Eh
Nuclear Repulsion	1861.83726981	Eh
Electronic Energy	-3692.74355224	Eh
One Electron Energy	-6219.17467030	Eh
Two Electron Energy	2526.43111806	Eh
Potential Energy	-3656.63332356	Eh
Kinetic Energy	1825.72704113	Eh
Virial Ratio	2.00283681
Dispersion correction	-0.016493482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93405	3.50769	-0.42636
y	7.72890	-7.10282	0.62608
z	0.03003	-1.43336	-1.40332
μ [Debye]			4.05341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90628243	Eh
Final Single Point Energy	-1830.92277591
CPCM Dielectric	-0.02871217	Eh
Nuclear Repulsion	1861.83726981	Eh
Dispersion correction	-0.016493482	Eh

Report data

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