Famphur_CONF16_water

Title:	Famphur_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383758
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_CONF16_water
S	-3.701802	-0.394790	0.255856
S	3.134810	-1.939517	0.927678
P	3.317733	-0.243297	0.066941
O	2.049659	0.212470	-0.852097
O	-4.304635	-1.092188	-0.870538
O	-3.871362	-0.937690	1.595670
O	3.565635	0.953947	1.075804
O	4.485377	-0.052578	-0.994055
N	-4.328040	1.141138	0.264745
C	-1.967398	-0.241745	-0.056499
C	-1.103368	0.005586	1.002863
C	-1.487795	-0.331236	-1.357815
C	0.729785	0.056115	-0.535448
C	0.250985	0.165070	0.764352
C	-0.132607	-0.190705	-1.595045
C	-4.245137	1.843428	-1.013841
C	-3.909209	1.979884	1.384336
C	3.709984	2.320586	0.649177
C	4.675654	-0.986972	-2.065691
H	-1.465005	0.074448	2.019600
H	-2.151465	-0.525179	-2.188926
H	0.907073	0.379032	1.596652
H	0.255998	-0.274740	-2.601162
H	-4.638549	1.236526	-1.823849
H	-3.226298	2.158026	-1.258791
H	-4.865118	2.734588	-0.941344
H	-4.045323	1.468039	2.332058
H	-4.548444	2.860481	1.392753
H	-2.871836	2.316546	1.298343
H	3.645807	2.928971	1.546659
H	2.915580	2.614211	-0.035680
H	4.679197	2.475064	0.178314
H	3.864950	-0.917261	-2.790063
H	4.741249	-2.006899	-1.687106
H	5.612487	-0.721733	-2.546986

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	N9	1.658713
S1	O6	1.455539
S1	C10	1.768939
S1	O5	1.455519
S2	P3	1.910888
P3	O8	1.589175
P3	O4	1.631063
P3	O7	1.585135
O4	C13	1.366302
O7	C18	1.438940
O8	C19	1.434469
N9	C16	1.461118
N9	C17	1.460273
C10	C12	1.389767
C10	C11	1.389233
C11	H20	1.081331
C11	C14	1.384411
C12	C15	1.382954
C12	H21	1.081119
C13	C15	1.388303
C13	C14	1.389461
C14	H22	1.081182
C15	H23	1.081826
C16	H25	1.094077
C16	H26	1.088025
C16	H24	1.085917
C17	H29	1.094020
C17	H27	1.085675
C17	H28	1.088183
C18	H32	1.088554
C18	H31	1.089184
C18	H30	1.086151
C19	H34	1.089899
C19	H35	1.086118
C19	H33	1.089411

Solvation input


CPCM Dielectric	-0.04406896Eh
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	-1959.52003591	Eh
Nuclear Repulsion	2011.32198401	Eh
Electronic Energy	-3970.84201992	Eh
One Electron Energy	-6695.15568355	Eh
Two Electron Energy	2724.31366362	Eh
Potential Energy	-3913.15666696	Eh
Kinetic Energy	1953.63663105	Eh
Virial Ratio	2.00301151
Dispersion correction	-0.018082467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57095	6.62655	2.05560
y	16.41380	-12.37343	4.04036
z	-5.41580	3.58092	-1.83488
μ [Debye]			12.43062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52003591	Eh
Final Single Point Energy	-1959.53811838
CPCM Dielectric	-0.04406896	Eh
Nuclear Repulsion	2011.32198401	Eh
Dispersion correction	-0.018082467	Eh

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