edifenphos_CONF134_octanol

Title:	edifenphos_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398342
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_CONF134_octanol
S	-1.222341	2.049888	-0.029270
S	-0.691512	-1.078629	-1.330873
P	-1.596048	0.010328	0.216865
O	-3.112118	0.045229	-0.267362
O	-1.285952	-0.527329	1.562606
C	0.547129	2.022593	0.168130
C	0.848710	-1.572740	-0.591313
C	-3.993147	-1.086048	-0.056861
C	1.338398	2.397135	-0.911821
C	2.026632	-1.055712	-1.118036
C	1.126879	1.691415	1.388945
C	0.884992	-2.512476	0.433575
C	-4.704604	-0.988098	1.268646
C	2.717755	2.441020	-0.767225
C	3.246995	-1.465201	-0.601053
C	2.507419	1.712460	1.514296
C	2.109883	-2.904798	0.952724
C	3.303171	2.090792	0.441081
C	3.289663	-2.382242	0.439488
H	-4.697893	-1.051599	-0.885970
H	-3.433909	-2.021289	-0.139820
H	0.881828	2.651782	-1.859506
H	1.992293	-0.336505	-1.925170
H	0.511154	1.423547	2.236328
H	-0.029886	-2.937532	0.822544
H	-5.259346	-0.053640	1.355039
H	-5.418727	-1.808561	1.348886
H	-4.013625	-1.063447	2.107587
H	3.333711	2.739816	-1.605343
H	4.163074	-1.060232	-1.010697
H	2.960511	1.443360	2.459401
H	2.141195	-3.626714	1.758459
H	4.379658	2.116573	0.549173
H	4.242377	-2.693349	0.847884

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	2.088072
S1	C6	1.780656
S2	C7	1.778589
S2	P3	2.097500
P3	O5	1.481976
P3	O4	1.591905
O4	C8	1.449245
C6	C9	1.390210
C6	C11	1.391466
C7	C12	1.390976
C7	C10	1.390056
C8	C13	1.507559
C8	H20	1.088704
C8	H21	1.092843
C9	C14	1.387609
C9	H22	1.082316
C10	C15	1.387169
C10	H23	1.081621
C11	C16	1.386379
C11	H24	1.081170
C12	C17	1.387008
C12	H25	1.081190
C13	H26	1.090144
C13	H28	1.089473
C13	H27	1.090674
C14	C18	1.387579
C14	H29	1.082184
C15	C19	1.387628
C15	H30	1.082132
C16	H31	1.082095
C16	C18	1.388577
C17	C19	1.388653
C17	H32	1.082290
C18	H33	1.082207
C19	H34	1.082238

Solvation input


CPCM Dielectric	-0.02322033Eh
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	-1830.90522986	Eh
Nuclear Repulsion	1919.75251355	Eh
Electronic Energy	-3750.65774341	Eh
One Electron Energy	-6335.15180914	Eh
Two Electron Energy	2584.49406572	Eh
Potential Energy	-3656.63993162	Eh
Kinetic Energy	1825.73470176	Eh
Virial Ratio	2.00283203
Dispersion correction	-0.019609334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.90059	-1.99290	0.90769
y	-5.85181	5.41133	-0.44048
z	4.67205	-5.30396	-0.63190
μ [Debye]			3.02594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90522986	Eh
Final Single Point Energy	-1830.92483919
CPCM Dielectric	-0.02322033	Eh
Nuclear Repulsion	1919.75251355	Eh
Dispersion correction	-0.019609334	Eh

Report data

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