piperophos_CONF1228_water

Title:	piperophos_CONF1228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366775
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_CONF1228_water
S	-0.363069	1.779030	0.198457
S	1.855111	0.964329	-2.259936
P	1.225777	0.604732	-0.476302
O	-1.716044	-0.518885	-2.267001
O	2.243567	0.862082	0.730355
O	0.751274	-0.882251	-0.152828
N	-2.854656	-0.363320	-0.319176
C	-3.378523	0.402261	0.816778
C	-2.968134	-0.270058	2.127543
C	-3.346219	-1.744380	2.172477
C	-2.784857	-2.462660	0.953823
C	-3.220738	-1.776916	-0.332091
C	-4.883824	0.605433	0.693640
C	-2.065936	0.133705	-1.283497
C	-1.559332	1.560745	-1.160385
C	3.141644	1.990145	0.771594
C	0.969631	-2.038918	-0.989635
C	4.440351	1.568403	1.417666
C	2.146955	-2.865807	-0.524771
C	4.293749	1.086908	2.852780
C	3.506046	-2.207599	-0.704744
H	-2.927172	1.390470	0.808106
H	-1.884718	-0.170977	2.241368
H	-3.423827	0.275664	2.956548
H	-2.967975	-2.197005	3.090924
H	-4.433889	-1.857960	2.197285
H	-3.118170	-3.501916	0.924921
H	-1.691275	-2.478869	1.001048
H	-4.303280	-1.868067	-0.456152
H	-2.766503	-2.255051	-1.194405
H	-5.130568	1.111416	-0.240344
H	-5.234268	1.232626	1.513824
H	-5.445944	-0.327486	0.730917
H	-2.354920	2.282987	-0.973402
H	-1.080606	1.839492	-2.097865
H	2.660267	2.785976	1.343975
H	3.322548	2.358753	-0.240146
H	0.048356	-2.616405	-0.920867
H	1.097599	-1.725503	-2.027570
H	5.096764	2.441493	1.387343
H	4.919494	0.802021	0.802613
H	2.110310	-3.788677	-1.109683
H	1.999904	-3.162281	0.516779
H	5.268925	0.864683	3.286199
H	3.821618	1.846483	3.478519
H	3.694726	0.178430	2.921895
H	3.654419	-1.875065	-1.732881
H	4.303648	-2.911134	-0.466420
H	3.639152	-1.344502	-0.052772

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	2.087752
S1	C15	1.823498
S2	P3	1.925285
P3	O5	1.599421
P3	O6	1.594022
O4	C14	1.231088
O5	C16	1.442487
O6	C17	1.444231
N7	C12	1.460286
N7	C14	1.341279
N7	C8	1.466609
C8	C9	1.529228
C8	C13	1.523933
C8	H22	1.086439
C9	H23	1.093875
C9	H24	1.092116
C9	C10	1.522693
C10	H25	1.091551
C10	H26	1.093866
C10	C11	1.521897
C11	H27	1.091781
C11	H28	1.094721
C11	C12	1.521122
C12	H29	1.093433
C12	H30	1.085600
C13	H32	1.090360
C13	H31	1.090517
C13	H33	1.089819
C14	C15	1.519292
C15	H35	1.088920
C15	H34	1.090668
C16	H36	1.092104
C16	H37	1.091886
C16	C18	1.510601
C17	C19	1.511931
C17	H39	1.091748
C17	H38	1.089481
C18	H40	1.092741
C18	C20	1.520816
C18	H41	1.093256
C19	H43	1.092862
C19	H42	1.093231
C19	C21	1.520775
C20	H45	1.091518
C20	H44	1.090048
C20	H46	1.090384
C21	H47	1.090715
C21	H49	1.089826
C21	H48	1.089921

Solvation input


CPCM Dielectric	-0.03591881Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77466507	Eh
Nuclear Repulsion	2477.95679216	Eh
Electronic Energy	-4446.73145723	Eh
One Electron Energy	-7636.45906681	Eh
Two Electron Energy	3189.72760958	Eh
Potential Energy	-3931.55345415	Eh
Kinetic Energy	1962.77878908	Eh
Virial Ratio	2.00305479
Dispersion correction	-0.028602114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94480	0.80803	-1.13677
y	-13.08423	13.15133	0.06710
z	17.96635	-15.43897	2.52738
μ [Debye]			7.04605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77466507	Eh
Final Single Point Energy	-1968.80326719
CPCM Dielectric	-0.03591881	Eh
Nuclear Repulsion	2477.95679216	Eh
Dispersion correction	-0.028602114	Eh

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