EPN_CONF20_water

Title:	EPN_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384318
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_CONF20_water
S	1.118149	1.853887	-1.691201
P	1.552324	0.985826	-0.030234
O	0.284011	0.864155	1.018333
O	2.596634	1.707426	0.928270
O	-4.866230	-2.432202	-0.108647
O	-5.449153	-0.557394	-0.939895
N	-4.648984	-1.273736	-0.382277
C	2.181599	-0.688807	-0.143902
C	-0.921158	0.339606	0.645483
C	1.668663	-1.524696	-1.134079
C	3.119228	-1.176470	0.765464
C	2.731199	3.144955	0.992905
C	2.087964	-2.843781	-1.210339
C	3.545776	-2.492088	0.670833
C	-1.866336	1.147448	0.026158
C	-1.191212	-0.992658	0.931122
C	3.029355	-3.326318	-0.311455
C	-3.359482	-0.715099	-0.025240
C	-3.096972	0.617386	-0.311444
C	-2.422007	-1.525760	0.599133
C	1.556273	3.814066	1.661629
H	0.947088	-1.148354	-1.848325
H	3.525588	-0.544264	1.542810
H	3.645867	3.306754	1.559358
H	2.884640	3.533985	-0.015226
H	1.684604	-3.491019	-1.977423
H	4.282442	-2.865970	1.369187
H	-1.648234	2.186069	-0.178697
H	-0.447461	-1.605827	1.421824
H	3.363521	-4.353215	-0.377599
H	-3.831892	1.246116	-0.792122
H	-2.630627	-2.561671	0.822551
H	1.360849	3.394334	2.648085
H	1.785915	4.872371	1.788992
H	0.647445	3.747094	1.063346

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	1.923759
P2	C8	1.792569
P2	O4	1.590604
P2	O3	1.650126
O3	C9	1.366236
O4	C12	1.445260
O5	N7	1.210005
O6	N7	1.210105
N7	C18	1.449954
C8	C11	1.394242
C8	C10	1.393651
C9	C15	1.389077
C9	C16	1.389045
C10	C13	1.386223
C10	H22	1.082798
C11	C14	1.386272
C11	H23	1.081240
C12	H25	1.091429
C12	H24	1.087964
C12	C21	1.508427
C13	C17	1.388183
C13	H26	1.081681
C14	C17	1.388352
C14	H27	1.081741
C15	H28	1.080864
C15	C19	1.381813
C16	C20	1.381764
C16	H29	1.081633
C17	H30	1.081924
C18	C20	1.387758
C18	C19	1.387927
C19	H31	1.080028
C20	H32	1.080069
C21	H33	1.089707
C21	H34	1.090397
C21	H35	1.090136

Solvation input


CPCM Dielectric	-0.02758105Eh
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	-1637.20808385	Eh
Nuclear Repulsion	1973.83032002	Eh
Electronic Energy	-3611.03840387	Eh
One Electron Energy	-6169.30944492	Eh
Two Electron Energy	2558.27104105	Eh
Potential Energy	-3269.30898870	Eh
Kinetic Energy	1632.10090485	Eh
Virial Ratio	2.00312921
Dispersion correction	-0.017928257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03746	-10.33717	2.70029
y	4.54939	-4.48636	0.06304
z	6.72316	-5.12367	1.59949
μ [Debye]			7.97894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20808385	Eh
Final Single Point Energy	-1637.22601211
CPCM Dielectric	-0.02758105	Eh
Nuclear Repulsion	1973.83032002	Eh
Dispersion correction	-0.017928257	Eh

Report data

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