EPN_CONF37_water

Title:	EPN_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384311
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_CONF37_water
S	1.326991	1.676421	-1.632873
P	1.465945	0.337946	-0.256026
O	0.329421	-0.844661	-0.303805
O	1.342476	0.860907	1.250562
O	-5.571410	0.043967	1.446308
O	-5.754208	0.416804	-0.645294
N	-5.102133	0.136579	0.334843
C	2.928800	-0.696661	-0.267935
C	-1.003335	-0.572180	-0.147932
C	3.815830	-0.626620	-1.336618
C	3.170157	-1.577002	0.788028
C	1.102025	2.233930	1.624474
C	4.941715	-1.437348	-1.353871
C	4.298436	-2.380118	0.765378
C	-1.576925	-0.720765	1.107413
C	-1.761442	-0.191913	-1.246929
C	5.182794	-2.312094	-0.304775
C	-3.682152	-0.105026	0.168257
C	-2.928682	-0.487079	1.269550
C	-3.114625	0.040805	-1.089834
C	-0.369747	2.530270	1.753279
H	3.629236	0.058411	-2.153622
H	2.489229	-1.642079	1.627010
H	1.612404	2.361007	2.577860
H	1.573296	2.898918	0.899428
H	5.628848	-1.382839	-2.187468
H	4.488256	-3.061655	1.583602
H	-0.973394	-1.024742	1.951696
H	-1.303547	-0.093982	-2.221045
H	6.061264	-2.943642	-0.319265
H	-3.374296	-0.604353	2.246379
H	-3.705900	0.331595	-1.945684
H	-0.849091	1.885344	2.489295
H	-0.491678	3.562291	2.084528
H	-0.890085	2.422006	0.800879

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	1.925235
P2	O3	1.640893
P2	C8	1.791786
P2	O4	1.599544
O3	C9	1.369226
O4	C12	1.443198
O5	N7	1.210022
O6	N7	1.210122
N7	C18	1.449990
C8	C10	1.390615
C8	C11	1.395819
C9	C15	1.388155
C9	C16	1.388209
C10	H22	1.082396
C10	C13	1.387514
C11	C14	1.385107
C11	H23	1.082492
C12	H25	1.090870
C12	H24	1.088843
C12	C21	1.506825
C13	H26	1.081669
C13	C17	1.387048
C14	H27	1.081672
C14	C17	1.389944
C15	C19	1.381356
C15	H28	1.081418
C16	C20	1.382006
C16	H29	1.080815
C17	H30	1.082022
C18	C20	1.387857
C18	C19	1.387994
C19	H31	1.080056
C20	H32	1.080113
C21	H34	1.090716
C21	H33	1.089688
C21	H35	1.090660

Solvation input


CPCM Dielectric	-0.02731555Eh
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	-1637.20854799	Eh
Nuclear Repulsion	1961.03391030	Eh
Electronic Energy	-3598.24245829	Eh
One Electron Energy	-6143.70340016	Eh
Two Electron Energy	2545.46094187	Eh
Potential Energy	-3269.31048620	Eh
Kinetic Energy	1632.10193821	Eh
Virial Ratio	2.00312885
Dispersion correction	-0.018018750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.20525	-8.40596	2.79930
y	2.22008	-3.02638	-0.80630
z	7.25395	-6.06848	1.18547
μ [Debye]			7.99415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20854799	Eh
Final Single Point Energy	-1637.22656674
CPCM Dielectric	-0.02731555	Eh
Nuclear Repulsion	1961.0339103	Eh
Dispersion correction	-0.018018750	Eh

Report data

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