EPN_CONF9_water

Title:	EPN_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384290
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_CONF9_water
S	2.940366	2.154713	-1.164618
P	1.744310	1.049233	-0.144515
O	0.224326	1.272468	-0.725882
O	1.664337	1.336137	1.422137
O	-4.689713	-2.066460	1.175325
O	-5.477708	-1.165951	-0.589824
N	-4.583494	-1.349058	0.205886
C	2.008063	-0.723640	-0.196238
C	-0.919291	0.599649	-0.428673
C	1.633075	-1.428873	-1.339473
C	2.655430	-1.378650	0.848822
C	1.841392	2.650952	1.991154
C	1.891423	-2.787304	-1.425331
C	2.915729	-2.737546	0.750946
C	-1.088172	-0.196027	0.700086
C	-1.960661	0.765625	-1.338865
C	2.533587	-3.441714	-0.381929
C	-3.323093	-0.674731	-0.013632
C	-2.293717	-0.841959	0.900189
C	-3.167061	0.132008	-1.133651
C	0.672074	3.561542	1.710433
H	1.137936	-0.929384	-2.163192
H	2.959692	-0.843264	1.737782
H	1.952381	2.473920	3.059004
H	2.774339	3.078037	1.619136
H	1.592546	-3.334467	-2.309242
H	3.418737	-3.244405	1.563434
H	-0.308696	-0.324281	1.436347
H	-1.818825	1.393036	-2.208479
H	2.737202	-4.501920	-0.453295
H	-2.414811	-1.464165	1.774736
H	-3.966329	0.271307	-1.846701
H	-0.270819	3.108735	2.018006
H	0.801879	4.483599	2.277609
H	0.605536	3.832101	0.656451

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	1.921782
P2	C8	1.793131
P2	O4	1.594713
P2	O3	1.642612
O3	C9	1.359735
O4	C12	1.443561
O5	N7	1.210686
O6	N7	1.210909
N7	C18	1.446207
C8	C11	1.392937
C8	C10	1.394617
C9	C16	1.393000
C9	C15	1.391301
C10	H22	1.083127
C10	C13	1.385442
C11	C14	1.387059
C11	H23	1.081417
C12	H25	1.091416
C12	H24	1.088100
C12	C21	1.508404
C13	C17	1.388998
C13	H26	1.081672
C14	C17	1.387549
C14	H27	1.081693
C15	C19	1.382247
C15	H28	1.079867
C16	C20	1.378036
C16	H29	1.081661
C17	H30	1.081938
C18	C20	1.389106
C18	C19	1.386596
C19	H31	1.080109
C20	H32	1.080127
C21	H34	1.090288
C21	H35	1.090187
C21	H33	1.090267

Solvation input


CPCM Dielectric	-0.03106283Eh
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	-1637.20842782	Eh
Nuclear Repulsion	1976.53607177	Eh
Electronic Energy	-3613.74449959	Eh
One Electron Energy	-6174.12944130	Eh
Two Electron Energy	2560.38494171	Eh
Potential Energy	-3269.29210285	Eh
Kinetic Energy	1632.08367503	Eh
Virial Ratio	2.00314001
Dispersion correction	-0.018272971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.77452	-5.40362	1.37090
y	2.78623	-2.97998	-0.19375
z	7.03358	-5.93088	1.10271
μ [Debye]			4.49896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20842782	Eh
Final Single Point Energy	-1637.22670079
CPCM Dielectric	-0.03106283	Eh
Nuclear Repulsion	1976.53607177	Eh
Dispersion correction	-0.018272971	Eh

Report data

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