EPN_CONF57_water

Title:	EPN_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384302
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_CONF57_water
S	1.030896	2.005113	-1.419814
P	1.463068	0.972651	0.145527
O	0.178494	0.735834	1.153088
O	2.484083	1.593735	1.194869
O	-4.875365	-2.455823	-0.564694
O	-5.536556	-0.471688	-0.980609
N	-4.701641	-1.258800	-0.596880
C	2.131029	-0.664761	-0.146218
C	-1.012883	0.245586	0.695785
C	1.758186	-1.341775	-1.305709
C	2.972756	-1.277482	0.782213
C	2.456316	2.998209	1.545165
C	2.225090	-2.626777	-1.535976
C	3.449118	-2.555348	0.535067
C	-1.236173	-1.125095	0.719001
C	-1.988693	1.126367	0.248567
C	3.076002	-3.230187	-0.620204
C	-3.423987	-0.738438	-0.151127
C	-2.452815	-1.623757	0.294339
C	-3.207490	0.632401	-0.174951
C	3.618350	3.712569	0.906281
H	1.108248	-0.867147	-2.029934
H	3.268397	-0.769407	1.689949
H	1.508366	3.450430	1.247967
H	2.514001	3.034097	2.631836
H	1.930147	-3.151120	-2.434953
H	4.115764	-3.023886	1.246646
H	-0.468840	-1.797942	1.077497
H	-1.802137	2.190959	0.244300
H	3.450934	-4.227796	-0.807092
H	-2.627862	-2.689176	0.317060
H	-3.969211	1.317827	-0.516422
H	3.618644	4.754493	1.227383
H	4.570029	3.271224	1.202087
H	3.546814	3.695541	-0.181047

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	1.924329
P2	O3	1.649664
P2	O4	1.590389
P2	C8	1.792318
O3	C9	1.367058
O4	C12	1.447766
O5	N7	1.209992
O6	N7	1.209908
N7	C18	1.449783
C8	C11	1.394961
C8	C10	1.393477
C9	C16	1.388519
C9	C15	1.388943
C10	C13	1.386453
C10	H22	1.082679
C11	H23	1.081447
C11	C14	1.385981
C12	H24	1.091531
C12	H25	1.088793
C12	C21	1.506256
C13	C17	1.388090
C13	H26	1.081705
C14	C17	1.388983
C14	H27	1.081799
C15	C19	1.381745
C15	H28	1.081685
C16	H29	1.080823
C16	C20	1.381606
C17	H30	1.082000
C18	C19	1.387590
C18	C20	1.388034
C19	H31	1.079942
C20	H32	1.080107
C21	H34	1.089945
C21	H35	1.089812
C21	H33	1.090281

Solvation input


CPCM Dielectric	-0.02778452Eh
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	-1637.20818470	Eh
Nuclear Repulsion	1962.24219696	Eh
Electronic Energy	-3599.45038166	Eh
One Electron Energy	-6146.17850434	Eh
Two Electron Energy	2546.72812268	Eh
Potential Energy	-3269.30675844	Eh
Kinetic Energy	1632.09857374	Eh
Virial Ratio	2.00313070
Dispersion correction	-0.017433054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62502	-14.91761	2.70741
y	4.12387	-4.26339	-0.13952
z	4.91266	-3.24740	1.66526
μ [Debye]			8.08700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.2081847	Eh
Final Single Point Energy	-1637.22561776
CPCM Dielectric	-0.02778452	Eh
Nuclear Repulsion	1962.24219696	Eh
Dispersion correction	-0.017433054	Eh

Report data

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