EPN_CONF4_water

Title:	EPN_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384308
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_CONF4_water
S	0.866223	0.867198	-2.098655
P	1.209035	0.261050	-0.305497
O	0.147113	-0.833609	0.287509
O	1.090697	1.378893	0.839735
O	-5.944075	-0.325995	-0.879105
O	-5.884420	0.467044	1.098880
N	-5.347822	-0.009478	0.125127
C	2.743853	-0.616833	-0.014820
C	-1.204312	-0.603613	0.236812
C	3.104587	-0.960644	1.288868
C	3.577601	-0.938987	-1.080161
C	1.555699	2.729250	0.640670
C	4.294956	-1.631371	1.515358
C	4.769026	-1.609532	-0.844914
C	-1.913163	-0.965291	-0.900286
C	-1.839952	-0.045551	1.336541
C	5.126332	-1.956121	0.450022
C	-3.912441	-0.213989	0.164075
C	-3.280615	-0.771504	-0.938228
C	-3.208415	0.145854	1.304585
C	3.060630	2.826400	0.577612
H	2.469065	-0.706970	2.127638
H	3.300816	-0.663110	-2.089670
H	1.099207	3.135558	-0.263837
H	1.165724	3.284301	1.491922
H	4.576560	-1.898040	2.525157
H	5.417939	-1.858108	-1.673795
H	-1.403279	-1.406746	-1.744779
H	-1.274414	0.223860	2.217934
H	6.056690	-2.477766	0.632266
H	-3.832744	-1.055326	-1.821980
H	-3.704758	0.575499	2.162221
H	3.469140	2.335329	-0.306649
H	3.341835	3.878640	0.525514
H	3.530784	2.397705	1.462565

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	1.923630
P2	C8	1.791881
P2	O4	1.604722
P2	O3	1.636341
O3	C9	1.371794
O4	C12	1.441984
O5	N7	1.210034
O6	N7	1.209630
N7	C18	1.450400
C8	C11	1.390637
C8	C10	1.395685
C9	C16	1.387399
C9	C15	1.387902
C10	H22	1.082485
C10	C13	1.384973
C11	C14	1.387251
C11	H23	1.082509
C12	H25	1.088482
C12	C21	1.509381
C12	H24	1.091606
C13	H26	1.081715
C13	C17	1.389816
C14	C17	1.387318
C14	H27	1.081629
C15	H28	1.080756
C15	C19	1.381636
C16	C20	1.382153
C16	H29	1.081327
C17	H30	1.082078
C18	C19	1.387479
C18	C20	1.387769
C19	H31	1.080009
C20	H32	1.080042
C21	H34	1.090413
C21	H35	1.089939
C21	H33	1.090848

Solvation input


CPCM Dielectric	-0.02757508Eh
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	-1637.20909235	Eh
Nuclear Repulsion	1949.04440588	Eh
Electronic Energy	-3586.25349824	Eh
One Electron Energy	-6119.96162831	Eh
Two Electron Energy	2533.70813008	Eh
Potential Energy	-3269.31329933	Eh
Kinetic Energy	1632.10420698	Eh
Virial Ratio	2.00312779
Dispersion correction	-0.017280371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.42782	-17.77419	3.65363
y	5.26828	-5.40082	-0.13254
z	5.39917	-3.97255	1.42662
μ [Debye]			9.97533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20909235	Eh
Final Single Point Energy	-1637.22637272
CPCM Dielectric	-0.02757508	Eh
Nuclear Repulsion	1949.04440588	Eh
Dispersion correction	-0.017280371	Eh

Report data

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