EPN_CONF73_water

Title:	EPN_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384292
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF73_water
S	2.745366	1.983559	-1.807037
P	1.474931	1.149445	-0.631949
O	-0.001279	1.112978	-1.338937
O	1.100658	1.924511	0.716752
O	-5.191813	-0.911207	1.433916
O	-4.603426	-2.691711	0.418171
N	-4.439548	-1.530827	0.716783
C	1.834937	-0.540997	-0.137500
C	-1.080222	0.454265	-0.805791
C	2.687078	-1.319746	-0.917390
C	1.228638	-1.089626	0.994061
C	2.132253	2.308396	1.655773
C	2.927480	-2.640411	-0.571644
C	1.474128	-2.411179	1.333217
C	-1.312859	-0.865967	-1.167117
C	-1.941653	1.130339	0.046782
C	2.319607	-3.186665	0.550918
C	-3.277150	-0.843793	0.187521
C	-2.420144	-1.523344	-0.666915
C	-3.052972	0.478159	0.545494
C	2.404861	3.787830	1.560811
H	3.166895	-0.894491	-1.789743
H	0.567338	-0.498351	1.614345
H	1.754572	2.036313	2.640463
H	3.043481	1.730481	1.483004
H	3.592646	-3.241185	-1.177471
H	1.002850	-2.834860	2.209962
H	-0.635832	-1.376105	-1.838946
H	-1.756867	2.162673	0.309653
H	2.508780	-4.217657	0.819808
H	-2.600157	-2.550489	-0.948232
H	-3.725538	1.005622	1.205726
H	1.495047	4.369068	1.711473
H	3.115070	4.072379	2.337404
H	2.834768	4.053829	0.595471

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	P2	1.921089
P2	C8	1.797687
P2	O3	1.637180
P2	O4	1.599938
O3	C9	1.371957
O4	C12	1.446830
O5	N7	1.210005
O6	N7	1.209825
N7	C18	1.450277
C8	C11	1.396074
C8	C10	1.393134
C9	C16	1.387811
C9	C15	1.388412
C10	H22	1.082620
C10	C13	1.386178
C11	C14	1.386288
C11	H23	1.082440
C12	H24	1.089168
C12	C21	1.507335
C12	H25	1.092781
C13	H26	1.081851
C13	C17	1.388542
C14	C17	1.388598
C14	H27	1.081800
C15	H28	1.081647
C15	C19	1.381458
C16	C20	1.381695
C16	H29	1.081185
C17	H30	1.082143
C18	C20	1.387789
C18	C19	1.387916
C19	H31	1.080079
C20	H32	1.080032
C21	H35	1.089705
C21	H34	1.090166
C21	H33	1.090091

Solvation input


CPCM Dielectric	-0.03119556Eh
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	-1637.20760139	Eh
Nuclear Repulsion	1985.04931946	Eh
Electronic Energy	-3622.25692085	Eh
One Electron Energy	-6191.18291472	Eh
Two Electron Energy	2568.92599387	Eh
Potential Energy	-3269.28816857	Eh
Kinetic Energy	1632.08056718	Eh
Virial Ratio	2.00314141
Dispersion correction	-0.018648121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15254	-10.54462	1.60792
y	2.58126	-3.21338	-0.63212
z	9.51895	-8.09281	1.42614
μ [Debye]			5.69434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20760139	Eh
Final Single Point Energy	-1637.22624951
CPCM Dielectric	-0.03119556	Eh
Nuclear Repulsion	1985.04931946	Eh
Dispersion correction	-0.018648121	Eh

Report data

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