Famphur_CONF22_water

Title:	Famphur_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383755
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_CONF22_water
S	-3.742021	0.208141	-0.241555
S	3.440404	0.786223	2.065402
P	3.185756	0.256039	0.244827
O	2.075353	1.055972	-0.623694
O	-4.277517	1.126841	0.752057
O	-4.296041	0.223342	-1.586739
O	4.481930	0.509207	-0.634381
O	2.683451	-1.236731	-0.007663
N	-3.940592	-1.327842	0.352407
C	-1.997317	0.484057	-0.356949
C	-1.314765	0.090722	-1.502469
C	-1.325037	1.058223	0.714199
C	0.722241	0.841607	-0.499260
C	0.056683	0.262425	-1.568655
C	0.045567	1.242354	0.642364
C	-3.511635	-2.401798	-0.540268
C	-3.466818	-1.521963	1.720485
C	4.523575	0.235952	-2.046507
C	3.156930	-2.336514	0.780054
H	-1.833469	-0.345665	-2.345048
H	-1.852783	1.378049	1.601891
H	0.602575	-0.036542	-2.453491
H	0.572636	1.709944	1.462491
H	-3.928509	-2.278469	-1.535296
H	-3.896094	-3.336784	-0.137536
H	-2.423094	-2.486539	-0.610379
H	-3.867911	-0.765009	2.387648
H	-2.375216	-1.528709	1.794361
H	-3.834046	-2.487444	2.062267
H	4.003482	1.013929	-2.602724
H	4.092237	-0.736005	-2.283393
H	5.572826	0.234546	-2.327953
H	4.207480	-2.537933	0.573913
H	2.562232	-3.199672	0.494777
H	3.023672	-2.141989	1.843668

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	O5	1.455345
S1	C10	1.770152
S1	O6	1.454885
S1	N9	1.658754
S2	P3	1.913226
P3	O4	1.620869
P3	O7	1.586558
P3	O8	1.595125
O4	C13	1.375626
O7	C18	1.438924
O8	C19	1.433249
N9	C17	1.460747
N9	C16	1.460909
C10	C11	1.390254
C10	C12	1.388879
C11	H20	1.081400
C11	C14	1.383738
C12	C15	1.384782
C12	H21	1.081111
C13	C15	1.386287
C13	C14	1.386371
C14	H22	1.081811
C15	H23	1.081226
C16	H26	1.094083
C16	H24	1.085852
C16	H25	1.088210
C17	H27	1.085800
C17	H28	1.094120
C17	H29	1.088037
C18	H30	1.088633
C18	H31	1.089435
C18	H32	1.086343
C19	H34	1.086320
C19	H33	1.089366
C19	H35	1.089437

Solvation input


CPCM Dielectric	-0.04279132Eh
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	-1959.51867082	Eh
Nuclear Repulsion	2024.12893570	Eh
Electronic Energy	-3983.64760653	Eh
One Electron Energy	-6720.54862353	Eh
Two Electron Energy	2736.90101700	Eh
Potential Energy	-3913.16490771	Eh
Kinetic Energy	1953.64623689	Eh
Virial Ratio	2.00300588
Dispersion correction	-0.018183054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.59922	4.89706	2.29784
y	-16.95265	13.57224	-3.38041
z	-2.39421	1.38165	-1.01256
μ [Debye]			10.70352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51867082	Eh
Final Single Point Energy	-1959.53685388
CPCM Dielectric	-0.04279132	Eh
Nuclear Repulsion	2024.1289357	Eh
Dispersion correction	-0.018183054	Eh

Report data

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