piperophos_CONF1355_octanol

Title:	piperophos_CONF1355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366860
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_CONF1355_octanol
S	-0.059597	-1.710799	0.067987
S	2.397519	-0.221138	-1.811313
P	1.551490	-0.398030	-0.091478
O	-1.307685	0.982111	-2.186671
O	0.934885	0.933496	0.542201
O	2.466219	-0.940236	1.106476
N	-2.423706	0.598102	-0.260783
C	-2.988598	-0.300010	0.749972
C	-4.516419	-0.274612	0.643213
C	-5.089569	1.136320	0.702251
C	-4.414152	2.030860	-0.329325
C	-2.901142	1.973883	-0.184632
C	-2.484394	0.038670	2.147145
C	-1.634432	0.222271	-1.280925
C	-1.103888	-1.202782	-1.335716
C	1.780667	2.063345	0.867269
C	3.608950	-1.794725	0.915737
C	1.073057	3.347457	0.505984
C	3.222924	-3.236959	0.673317
C	0.962289	3.594938	-0.989266
C	4.459273	-4.120780	0.623381
H	-2.670208	-1.315454	0.527103
H	-4.803534	-0.742088	-0.303677
H	-4.934588	-0.895801	1.438854
H	-6.167805	1.104454	0.532081
H	-4.949703	1.560057	1.701078
H	-4.743749	3.066485	-0.219468
H	-4.690292	1.714349	-1.339915
H	-2.601483	2.396491	0.778586
H	-2.412977	2.565759	-0.953238
H	-2.850724	0.996606	2.516019
H	-1.395270	0.064586	2.170809
H	-2.814767	-0.727036	2.850135
H	-0.530786	-1.310004	-2.255030
H	-1.909868	-1.939065	-1.370775
H	2.736466	1.993072	0.339730
H	1.982450	2.016147	1.938497
H	4.220954	-1.409379	0.096426
H	4.183857	-1.698319	1.837283
H	1.638820	4.158670	0.971696
H	0.085062	3.360255	0.974852
H	2.671794	-3.323596	-0.266583
H	2.554697	-3.574964	1.469257
H	0.422929	2.798982	-1.499864
H	0.431989	4.526972	-1.188528
H	1.949218	3.673116	-1.448925
H	5.022226	-4.075039	1.557141
H	5.131485	-3.825610	-0.184213
H	4.184291	-5.161973	0.456348

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	2.084321
S1	C15	1.821814
S2	P3	1.924809
P3	O6	1.601815
P3	O5	1.598347
O4	C14	1.226579
O5	C16	1.448301
O6	C17	1.439572
N7	C12	1.458258
N7	C14	1.343463
N7	C8	1.465378
C8	C9	1.531757
C8	C13	1.523489
C8	H22	1.087276
C9	H24	1.092605
C9	H23	1.094335
C9	C10	1.524046
C10	H26	1.093970
C10	H25	1.092047
C10	C11	1.523332
C11	C12	1.520981
C11	H27	1.092347
C11	H28	1.094406
C12	H29	1.093701
C12	H30	1.085991
C13	H33	1.090709
C13	H32	1.089689
C13	H31	1.089911
C14	C15	1.521596
C15	H34	1.088614
C15	H35	1.092220
C16	C18	1.510027
C16	H37	1.091088
C16	H36	1.093978
C17	C19	1.512555
C17	H39	1.090440
C17	H38	1.092845
C18	H40	1.093180
C18	H41	1.093680
C18	C20	1.519634
C19	H43	1.092838
C19	H42	1.093006
C19	C21	1.520589
C20	H46	1.091525
C20	H45	1.090693
C20	H44	1.088653
C21	H48	1.091422
C21	H49	1.089770
C21	H47	1.091291

Solvation input


CPCM Dielectric	-0.03059597Eh
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	-1968.78627765	Eh
Nuclear Repulsion	2467.76282153	Eh
Electronic Energy	-4436.54909918	Eh
One Electron Energy	-7616.01407746	Eh
Two Electron Energy	3179.46497828	Eh
Potential Energy	-3931.56143808	Eh
Kinetic Energy	1962.77516043	Eh
Virial Ratio	2.00306256
Dispersion correction	-0.028516174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.47281	9.44697	-1.02584
y	6.23310	-6.86577	-0.63267
z	11.65353	-9.02664	2.62689
μ [Debye]			7.34627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78627765	Eh
Final Single Point Energy	-1968.81479383
CPCM Dielectric	-0.03059597	Eh
Nuclear Repulsion	2467.76282153	Eh
Dispersion correction	-0.028516174	Eh

Report data

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