edifenphos_CONF247_octanol

Title:	edifenphos_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398320
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_CONF247_octanol
S	1.083915	0.762290	0.983874
S	-0.451775	-2.088864	1.530172
P	-0.795795	-0.136854	0.868830
O	-1.051716	-0.193437	-0.703736
O	-1.869854	0.490264	1.678525
C	0.586883	2.347210	0.343357
C	0.585298	-2.715421	0.226587
C	-2.395219	-0.129080	-1.240059
C	0.037707	3.292614	1.202541
C	1.968815	-2.677747	0.361532
C	0.760731	2.629399	-1.006362
C	0.000199	-3.290018	-0.896064
C	-2.747513	1.288297	-1.611381
C	-0.343183	4.529118	0.701558
C	2.768700	-3.201347	-0.644460
C	0.377645	3.869201	-1.497431
C	0.807288	-3.813450	-1.895072
C	-0.175764	4.816838	-0.646431
C	2.189742	-3.766540	-1.772059
H	-2.387461	-0.776613	-2.116224
H	-3.112563	-0.543561	-0.529695
H	-0.088075	3.067651	2.253413
H	2.421517	-2.245321	1.244117
H	1.187978	1.888259	-1.669105
H	-1.077158	-3.331603	-0.988583
H	-2.052421	1.692655	-2.347378
H	-3.745821	1.305977	-2.051348
H	-2.756081	1.945209	-0.740983
H	-0.771565	5.267439	1.366948
H	3.845975	-3.168086	-0.543641
H	0.509706	4.092876	-2.548048
H	0.354213	-4.259858	-2.770514
H	-0.475485	5.782179	-1.034083
H	2.816165	-4.175333	-2.554605

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	1.780246
S1	P3	2.086865
S2	P3	2.089513
S2	C7	1.779727
P3	O5	1.484077
P3	O4	1.594259
O4	C8	1.448028
C6	C11	1.389818
C6	C9	1.390532
C7	C12	1.390269
C7	C10	1.390593
C8	C13	1.506967
C8	H21	1.091327
C8	H20	1.089506
C9	C14	1.387445
C9	H22	1.082017
C10	H23	1.082076
C10	C15	1.387801
C11	H24	1.082154
C11	C16	1.387448
C12	C17	1.386864
C12	H25	1.082122
C13	H26	1.090115
C13	H28	1.090504
C13	H27	1.091101
C14	C18	1.388483
C14	H29	1.082300
C15	H30	1.082494
C15	C19	1.387845
C16	H31	1.082251
C16	C18	1.388697
C17	C19	1.388709
C17	H32	1.082107
C18	H33	1.082585
C19	H34	1.082541

Solvation input


CPCM Dielectric	-0.02600202Eh
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	-1830.90667394	Eh
Nuclear Repulsion	1889.95950541	Eh
Electronic Energy	-3720.86617935	Eh
One Electron Energy	-6275.28183277	Eh
Two Electron Energy	2554.41565342	Eh
Potential Energy	-3656.63144731	Eh
Kinetic Energy	1825.72477337	Eh
Virial Ratio	2.00283827
Dispersion correction	-0.018223385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20815	4.78966	0.58151
y	6.18563	-6.22376	-0.03813
z	-15.24790	12.81851	-2.42939
μ [Debye]			6.35019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90667394	Eh
Final Single Point Energy	-1830.92489733
CPCM Dielectric	-0.02600202	Eh
Nuclear Repulsion	1889.95950541	Eh
Dispersion correction	-0.018223385	Eh

Report data

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