edifenphos_CONF238_octanol

Title:	edifenphos_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398326
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_CONF238_octanol
S	0.161422	1.039306	-1.120083
S	-0.118117	-1.139730	1.495604
P	-1.159467	0.167282	0.252474
O	-1.978795	-0.807147	-0.704803
O	-1.903160	1.142670	1.082466
C	0.748688	2.379219	-0.108403
C	0.584363	-2.263927	0.310015
C	-3.046525	-0.297930	-1.543379
C	0.113247	3.613775	-0.178754
C	-0.134606	-3.392197	-0.069999
C	1.862445	2.202275	0.704372
C	1.868428	-2.045079	-0.175371
C	-4.379134	-0.419269	-0.850340
C	0.599572	4.676666	0.567706
C	0.435310	-4.300721	-0.948917
C	2.335335	3.268744	1.456249
C	2.430120	-2.959483	-1.055332
C	1.706401	4.504205	1.388036
C	1.715502	-4.084730	-1.442321
H	-2.844001	0.736121	-1.833526
H	-3.013197	-0.903643	-2.447565
H	-0.750781	3.745753	-0.816241
H	-1.129206	-3.562904	0.320322
H	2.358558	1.241707	0.751678
H	2.426368	-1.170360	0.131790
H	-5.168147	-0.114776	-1.538625
H	-4.578552	-1.447547	-0.549079
H	-4.438313	0.220759	0.029507
H	0.108896	5.639514	0.510778
H	-0.121632	-5.179632	-1.246450
H	3.197719	3.132268	2.095427
H	3.429112	-2.791355	-1.435956
H	2.082204	5.335507	1.970582
H	2.158626	-4.797223	-2.126001

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	1.778692
S1	P3	2.095015
S2	P3	2.082802
S2	C7	1.778460
P3	O5	1.480996
P3	O4	1.592856
O4	C8	1.450020
C6	C11	1.390096
C6	C9	1.390274
C7	C12	1.390078
C7	C10	1.390798
C8	H20	1.092915
C8	C13	1.506942
C8	H21	1.088830
C9	H22	1.081828
C9	C14	1.386886
C10	H23	1.081998
C10	C15	1.386621
C11	H24	1.082154
C11	C16	1.387912
C12	H25	1.082025
C12	C17	1.387791
C13	H27	1.089900
C13	H28	1.089619
C13	H26	1.090410
C14	C18	1.388436
C14	H29	1.082165
C15	C19	1.388881
C15	H30	1.082218
C16	C18	1.388011
C16	H31	1.082072
C17	H32	1.082186
C17	C19	1.388027
C18	H33	1.082428
C19	H34	1.082323

Solvation input


CPCM Dielectric	-0.02681378Eh
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	-1830.90651049	Eh
Nuclear Repulsion	1874.17161378	Eh
Electronic Energy	-3705.07812427	Eh
One Electron Energy	-6243.83085421	Eh
Two Electron Energy	2538.75272994	Eh
Potential Energy	-3656.64082405	Eh
Kinetic Energy	1825.73431356	Eh
Virial Ratio	2.00283294
Dispersion correction	-0.016949161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03445	4.81325	0.77880
y	-0.82543	0.18512	-0.64031
z	-5.87475	4.36738	-1.50737
μ [Debye]			4.60949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90651049	Eh
Final Single Point Energy	-1830.92345965
CPCM Dielectric	-0.02681378	Eh
Nuclear Repulsion	1874.17161378	Eh
Dispersion correction	-0.016949161	Eh

Report data

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