Famphur_CONF15_water

Title:	Famphur_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383759
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF15_water
S	-3.831102	-0.143730	-0.243946
S	3.413405	1.861735	-1.479109
P	3.223795	0.354510	-0.319077
O	2.012785	-0.675309	-0.626319
O	-4.240828	1.222256	-0.532736
O	-4.449618	-1.237377	-0.978909
O	4.461858	-0.631931	-0.402577
O	2.932213	0.645922	1.221500
N	-4.129756	-0.415015	1.365485
C	-2.079348	-0.252802	-0.446899
C	-1.291422	0.866813	-0.215322
C	-1.496824	-1.477039	-0.754763
C	0.666901	-0.461849	-0.562459
C	0.089064	0.767874	-0.273206
C	-0.120896	-1.578218	-0.816270
C	-3.834250	-1.769741	1.824925
C	-3.600308	0.599793	2.272319
C	4.518154	-1.871561	0.326345
C	3.659334	1.656399	1.933289
H	-1.733503	1.828018	0.008480
H	-2.098798	-2.353379	-0.950644
H	0.680380	1.655539	-0.096851
H	0.345434	-2.524580	-1.055800
H	-4.263271	-1.882073	2.818483
H	-2.760387	-1.967896	1.895451
H	-4.296255	-2.513605	1.182971
H	-4.061109	0.445738	3.245994
H	-3.860927	1.600683	1.941307
H	-2.515399	0.530736	2.396173
H	3.940436	-2.638637	-0.186480
H	4.155737	-1.759704	1.347399
H	5.563454	-2.166282	0.352601
H	3.590443	2.618365	1.426246
H	4.706433	1.375845	2.043559
H	3.202231	1.733437	2.915646

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	C10	1.766841
S1	O5	1.455058
S1	N9	1.659234
S1	O6	1.455609
S2	P3	1.911375
P3	O8	1.594779
P3	O4	1.619095
P3	O7	1.585193
O4	C13	1.364202
O7	C18	1.439159
O8	C19	1.434020
N9	C16	1.460716
N9	C17	1.460308
C10	C11	1.388522
C10	C12	1.390277
C11	H20	1.081406
C11	C14	1.385237
C12	C15	1.381013
C12	H21	1.081071
C13	C15	1.389721
C13	C14	1.389166
C14	H22	1.081067
C15	H23	1.081868
C16	H25	1.094267
C16	H24	1.088042
C16	H26	1.085766
C17	H28	1.085943
C17	H29	1.094137
C17	H27	1.088170
C18	H30	1.088647
C18	H32	1.086371
C18	H31	1.089224
C19	H33	1.089595
C19	H34	1.089627
C19	H35	1.086234

Solvation input


CPCM Dielectric	-0.04376469Eh
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	-1959.51902134	Eh
Nuclear Repulsion	2010.73886817	Eh
Electronic Energy	-3970.25788951	Eh
One Electron Energy	-6693.75998845	Eh
Two Electron Energy	2723.50209894	Eh
Potential Energy	-3913.16750431	Eh
Kinetic Energy	1953.64848296	Eh
Virial Ratio	2.00300491
Dispersion correction	-0.018010864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26870	4.86815	2.59945
y	-6.07128	4.40164	-1.66964
z	18.77038	-14.75450	4.01588
μ [Debye]			12.87870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51902134	Eh
Final Single Point Energy	-1959.53703221
CPCM Dielectric	-0.04376469	Eh
Nuclear Repulsion	2010.73886817	Eh
Dispersion correction	-0.018010864	Eh

Report data

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