piperophos_CONF1733_octanol

Title:	piperophos_CONF1733_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366834
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1733_octanol
S	0.075840	1.227122	0.295495
S	2.204522	1.481377	-2.346101
P	1.780136	0.544383	-0.724233
O	-1.450322	-0.974344	-1.976307
O	2.838609	0.589278	0.470863
O	1.599603	-1.017459	-0.973106
N	-2.768272	-0.493896	-0.200931
C	-3.301415	0.440973	0.793694
C	-3.274166	-0.202035	2.181689
C	-3.941208	-1.570142	2.215179
C	-3.327505	-2.469003	1.151627
C	-3.394928	-1.811705	-0.217548
C	-4.682298	0.943327	0.388592
C	-1.825592	-0.189696	-1.111553
C	-1.167586	1.174950	-1.040065
C	3.727281	1.691357	0.727977
C	1.288549	-1.963662	0.067508
C	3.024844	2.889217	1.330694
C	1.003971	-3.302932	-0.573654
C	4.030561	3.957836	1.729929
C	0.709080	-4.352255	0.486474
H	-2.647683	1.308602	0.844330
H	-2.230130	-0.303845	2.493721
H	-3.747290	0.481679	2.890113
H	-3.828073	-2.013787	3.206521
H	-5.017379	-1.475694	2.041140
H	-3.843964	-3.430175	1.105148
H	-2.282543	-2.681578	1.399717
H	-4.439239	-1.711054	-0.529867
H	-2.901942	-2.427280	-0.964015
H	-5.024005	1.701133	1.094660
H	-5.432875	0.152914	0.367216
H	-4.651323	1.401392	-0.601243
H	-1.858303	1.997216	-0.860270
H	-0.674052	1.377146	-1.990990
H	4.243217	1.963710	-0.196163
H	4.468583	1.291031	1.420149
H	2.136434	-2.038793	0.752636
H	0.422047	-1.615922	0.637556
H	2.449505	2.575076	2.205282
H	2.314983	3.306046	0.611975
H	1.865262	-3.611624	-1.171052
H	0.155361	-3.211455	-1.254495
H	4.620109	4.294266	0.875405
H	3.523421	4.830266	2.141728
H	4.724074	3.592267	2.489261
H	1.551034	-4.481166	1.168732
H	0.507235	-5.320268	0.028111
H	-0.164403	-4.084584	1.084448

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	2.100143
S1	C15	1.825527
S2	P3	1.920551
P3	O6	1.591817
P3	O5	1.597071
O4	C14	1.226499
O5	C16	1.438897
O6	C17	1.440462
N7	C12	1.459313
N7	C14	1.345517
N7	C8	1.465435
C8	C9	1.529945
C8	H22	1.087525
C8	C13	1.524239
C9	H24	1.092326
C9	H23	1.094413
C9	C10	1.522427
C10	C11	1.521751
C10	H25	1.091961
C10	H26	1.094237
C11	H28	1.094844
C11	C12	1.520272
C11	H27	1.092127
C12	H30	1.085901
C12	H29	1.094650
C13	H32	1.090218
C13	H31	1.090672
C13	H33	1.091126
C14	C15	1.516688
C15	H35	1.090283
C15	H34	1.088824
C16	C18	1.513788
C16	H36	1.092886
C16	H37	1.090363
C17	H39	1.093939
C17	H38	1.092682
C17	C19	1.511859
C18	C20	1.520790
C18	H40	1.092979
C18	H41	1.092797
C19	H43	1.091811
C19	H42	1.092702
C19	C21	1.520497
C20	H46	1.091415
C20	H45	1.089910
C20	H44	1.091313
C21	H49	1.091876
C21	H47	1.091321
C21	H48	1.089902

Solvation input


CPCM Dielectric	-0.03313906Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78811005	Eh
Nuclear Repulsion	2431.41303163	Eh
Electronic Energy	-4400.20114168	Eh
One Electron Energy	-7542.59176497	Eh
Two Electron Energy	3142.39062329	Eh
Potential Energy	-3931.55899205	Eh
Kinetic Energy	1962.77088199	Eh
Virial Ratio	2.00306568
Dispersion correction	-0.026994137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53230	13.86754	-1.66476
y	-8.86015	9.10449	0.24434
z	21.46952	-18.09610	3.37343
μ [Debye]			9.58199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78811005	Eh
Final Single Point Energy	-1968.81510419
CPCM Dielectric	-0.03313906	Eh
Nuclear Repulsion	2431.41303163	Eh
Dispersion correction	-0.026994137	Eh

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