EPN_CONF25_water

Title:	EPN_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384314
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_CONF25_water
S	1.158808	1.341676	-1.912486
P	1.397474	0.371283	-0.268707
O	0.217572	-0.697072	0.102459
O	1.394445	1.225301	1.086241
O	-5.791663	0.968155	0.119530
O	-5.969128	-1.157038	0.118573
N	-5.308796	-0.142036	0.121265
C	2.814739	-0.721274	-0.177077
C	-1.125481	-0.483725	0.101665
C	3.660362	-0.860457	-1.272105
C	3.070445	-1.426670	1.000360
C	1.976816	2.541769	1.193146
C	4.757144	-1.706489	-1.195070
C	4.164138	-2.273102	1.067767
C	-1.913705	-1.630934	0.123353
C	-1.711605	0.778451	0.094183
C	5.006354	-2.414500	-0.028927
C	-3.866928	-0.262265	0.120574
C	-3.288428	-1.524546	0.136846
C	-3.089596	0.885867	0.100498
C	0.928844	3.520374	1.653985
H	3.465588	-0.308870	-2.182672
H	2.425279	-1.323671	1.863578
H	2.794516	2.466855	1.909780
H	2.398801	2.849902	0.234551
H	5.414416	-1.811981	-2.047524
H	4.360424	-2.824089	1.977639
H	-1.445605	-2.605839	0.132555
H	-1.125985	1.685797	0.086909
H	5.859692	-3.077201	0.029004
H	-3.888574	-2.422279	0.155033
H	-3.535978	1.869252	0.090045
H	0.140998	3.642618	0.910354
H	0.476012	3.209152	2.595500
H	1.394135	4.493383	1.813783

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	1.923703
P2	O4	1.601637
P2	C8	1.791847
P2	O3	1.634416
O3	C9	1.359893
O4	C12	1.443493
O5	N7	1.210656
O6	N7	1.210898
N7	C18	1.446872
C8	C10	1.390517
C8	C11	1.396183
C9	C15	1.392069
C9	C16	1.391649
C10	H22	1.082274
C10	C13	1.387312
C11	C14	1.384614
C11	H23	1.082586
C12	H24	1.089867
C12	H25	1.091752
C12	C21	1.506083
C13	H26	1.081579
C13	C17	1.386822
C14	H27	1.081657
C14	C17	1.389985
C15	C19	1.378899
C15	H28	1.081500
C16	H29	1.079945
C16	C20	1.382186
C17	H30	1.081996
C18	C19	1.388625
C18	C20	1.386671
C19	H31	1.080014
C20	H32	1.080006
C21	H34	1.090122
C21	H33	1.090244
C21	H35	1.090311

Solvation input


CPCM Dielectric	-0.02842208Eh
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	-1637.20825996	Eh
Nuclear Repulsion	1934.40966781	Eh
Electronic Energy	-3571.61792778	Eh
One Electron Energy	-6090.39901550	Eh
Two Electron Energy	2518.78108772	Eh
Potential Energy	-3269.30307109	Eh
Kinetic Energy	1632.09481113	Eh
Virial Ratio	2.00313306
Dispersion correction	-0.016587445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.14014	-12.43338	3.70677
y	5.23497	-5.62289	-0.38792
z	7.50973	-6.11644	1.39329
μ [Debye]			10.11363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20825996	Eh
Final Single Point Energy	-1637.22484741
CPCM Dielectric	-0.02842208	Eh
Nuclear Repulsion	1934.40966781	Eh
Dispersion correction	-0.016587445	Eh

Report data

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