isocarbophos_CONF68_water

Title:	isocarbophos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389634
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF68_water
S	-0.766223	-0.974496	1.857591
P	-1.412798	-0.996798	0.045369
O	1.808255	-0.449558	-0.627776
O	-0.764075	0.137394	-0.933593
O	-2.958672	-0.617752	-0.167126
O	2.914942	0.769347	0.879728
N	-1.229066	-2.420674	-0.751402
C	2.808426	-1.500455	-0.616353
C	0.882687	1.620122	0.019161
C	-0.397826	1.380777	-0.487970
C	1.962870	0.601501	0.148857
C	2.644364	-2.390844	0.598380
C	2.618735	-2.260870	-1.909823
C	1.188989	2.916386	0.437669
C	-1.333064	2.400670	-0.572534
C	0.265412	3.941204	0.342783
C	-0.998945	3.681931	-0.167000
C	-3.967152	-1.342235	0.543897
H	3.797391	-1.036574	-0.609195
H	2.783534	-1.854212	1.535039
H	1.660720	-2.861539	0.614491
H	3.395103	-3.180639	0.558293
H	2.722931	-1.610687	-2.778532
H	1.640250	-2.743520	-1.949307
H	3.378780	-3.038534	-1.985274
H	2.172161	3.126110	0.835538
H	-2.317764	2.188129	-0.967570
H	0.532812	4.938893	0.662515
H	-1.730580	4.474847	-0.245475
H	-1.536408	-2.467699	-1.715942
H	-0.362756	-2.919755	-0.596652
H	-4.034178	-2.371325	0.190504
H	-4.911044	-0.837476	0.354711
H	-3.771266	-1.341862	1.617048

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	1.924241
P2	N7	1.641957
P2	O5	1.605788
P2	O4	1.632666
O3	C8	1.450813
O3	C11	1.315975
O4	C10	1.370664
O5	C18	1.430895
O6	C11	1.211935
N7	H31	1.011693
N7	H30	1.013414
C8	H19	1.092377
C8	C13	1.512375
C8	C12	1.515020
C9	C11	1.490371
C9	C14	1.396163
C9	C10	1.397920
C10	C15	1.386363
C12	H22	1.090409
C12	H20	1.088427
C12	H21	1.090582
C13	H23	1.090069
C13	H24	1.091761
C13	H25	1.090010
C14	H26	1.081162
C14	C16	1.382841
C15	H27	1.082063
C15	C17	1.384819
C16	H28	1.081256
C16	C17	1.387696
C17	H29	1.081741
C18	H33	1.086971
C18	H32	1.090140
C18	H34	1.090882

Solvation input


CPCM Dielectric	-0.03880673Eh
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	-1524.23354454	Eh
Nuclear Repulsion	1756.52213433	Eh
Electronic Energy	-3280.75567888	Eh
One Electron Energy	-5587.41274605	Eh
Two Electron Energy	2306.65706717	Eh
Potential Energy	-3043.63612141	Eh
Kinetic Energy	1519.40257686	Eh
Virial Ratio	2.00317952
Dispersion correction	-0.018470227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39959	-5.78710	-1.38752
y	-9.84403	8.73447	-1.10956
z	-4.91886	2.73923	-2.17963
μ [Debye]			7.14743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23354454	Eh
Final Single Point Energy	-1524.25201477
CPCM Dielectric	-0.03880673	Eh
Nuclear Repulsion	1756.52213433	Eh
Dispersion correction	-0.018470227	Eh

Report data

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