EPN_CONF39_water

Title:	EPN_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384309
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_CONF39_water
S	1.149089	1.018601	-2.076279
P	1.457232	0.278648	-0.326055
O	0.337433	-0.809052	0.180791
O	1.500136	1.326177	0.882266
O	-5.768899	-0.041284	-0.743546
O	-5.635420	0.480968	1.319478
N	-5.136302	0.135697	0.272490
C	2.914875	-0.736345	-0.088861
C	-1.003918	-0.537828	0.186307
C	3.720214	-1.058364	-1.175256
C	3.221485	-1.226103	1.182031
C	1.248243	2.740915	0.756627
C	4.828260	-1.874218	-0.995224
C	4.329201	-2.039120	1.353584
C	-1.752543	-0.760115	-0.961738
C	-1.596633	-0.087604	1.357659
C	5.130588	-2.366013	0.265930
C	-3.703898	-0.087971	0.237846
C	-3.116301	-0.536626	-0.937023
C	-2.959289	0.138595	1.386694
C	-0.216840	3.070633	0.886561
H	3.483285	-0.677149	-2.160312
H	2.603712	-0.983853	2.037499
H	1.824410	3.199737	1.558818
H	1.648504	3.100876	-0.192567
H	5.451903	-2.126405	-1.842220
H	4.565495	-2.421782	2.337419
H	-1.277477	-1.121310	-1.863111
H	-0.999052	0.076274	2.243956
H	5.992170	-3.005735	0.404480
H	-3.700674	-0.719833	-1.826841
H	-3.421054	0.484553	2.299810
H	-0.626281	2.726344	1.836301
H	-0.337575	4.154016	0.844462
H	-0.802534	2.638150	0.074655

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	1.925037
P2	O3	1.641321
P2	C8	1.791981
P2	O4	1.599749
O3	C9	1.368508
O4	C12	1.442470
O5	N7	1.209889
O6	N7	1.210171
N7	C18	1.450175
C8	C10	1.390152
C8	C11	1.396080
C9	C16	1.387832
C9	C15	1.388473
C10	C13	1.387730
C10	H22	1.082495
C11	H23	1.082661
C11	C14	1.384724
C12	H24	1.089035
C12	H25	1.091215
C12	C21	1.507337
C13	C17	1.387002
C13	H26	1.081634
C14	H27	1.081756
C14	C17	1.389990
C15	H28	1.081029
C15	C19	1.382170
C16	H29	1.081426
C16	C20	1.381608
C17	H30	1.082018
C18	C19	1.388121
C18	C20	1.387669
C19	H31	1.080200
C20	H32	1.080136
C21	H34	1.090902
C21	H35	1.090537
C21	H33	1.090038

Solvation input


CPCM Dielectric	-0.02751094Eh
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	-1637.20831372	Eh
Nuclear Repulsion	1957.58777143	Eh
Electronic Energy	-3594.79608515	Eh
One Electron Energy	-6136.83975109	Eh
Two Electron Energy	2542.04366594	Eh
Potential Energy	-3269.30442808	Eh
Kinetic Energy	1632.09611436	Eh
Virial Ratio	2.00313229
Dispersion correction	-0.017809814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85214	-8.92949	2.92265
y	4.75087	-5.01785	-0.26697
z	5.74837	-4.42022	1.32814
μ [Debye]			8.18803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20831372	Eh
Final Single Point Energy	-1637.22612354
CPCM Dielectric	-0.02751094	Eh
Nuclear Repulsion	1957.58777143	Eh
Dispersion correction	-0.017809814	Eh

Report data

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