Fosthiazate_CONF527_water

Title:	Fosthiazate_CONF527_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383215
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF527_water
S	0.696327	1.369132	0.630952
S	-3.763259	-0.755087	0.769166
P	0.242013	-0.252072	-0.545541
O	0.947275	-1.471464	0.198487
O	0.543893	-0.139688	-1.996813
O	-1.395898	-0.979638	1.907190
N	-1.439101	-0.414870	-0.319069
C	-2.375033	-0.338902	-1.445681
C	2.538625	1.442339	0.390633
C	-3.716432	0.051949	-0.855204
C	2.931320	2.895453	0.153092
C	-1.999120	-0.735999	0.891150
C	3.233198	0.835603	1.593161
C	2.393660	3.489306	-1.136935
C	1.296571	-2.685527	-0.513556
C	2.720647	-2.621283	-1.001048
H	-2.432773	-1.307007	-1.942515
H	-2.049615	0.405778	-2.165792
H	2.774574	0.866046	-0.507074
H	-3.804228	1.128244	-0.721474
H	-4.538924	-0.299025	-1.472593
H	2.630377	3.504002	1.010757
H	4.024790	2.920111	0.134613
H	3.001938	1.385304	2.505907
H	4.314418	0.870621	1.444913
H	2.951121	-0.205673	1.739729
H	2.684327	2.885583	-1.998389
H	1.306105	3.557686	-1.132429
H	2.785993	4.494523	-1.290310
H	1.163533	-3.486976	0.211083
H	0.600531	-2.863398	-1.334955
H	2.988657	-3.577159	-1.451874
H	2.855570	-1.847110	-1.755569
H	3.411791	-2.434287	-0.178960

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	P3	2.053981
S1	C9	1.859348
S2	C12	1.768454
S2	C10	1.814408
P3	N7	1.704094
P3	O5	1.486591
P3	O4	1.593075
O4	C15	1.450159
O6	C12	1.206472
N7	C8	1.466627
N7	C12	1.371632
C8	C10	1.516832
C8	H18	1.085820
C8	H17	1.089681
C9	C11	1.523869
C9	C13	1.515465
C9	H19	1.092549
C10	H20	1.088119
C10	H21	1.086667
C11	H23	1.093904
C11	H22	1.093841
C11	C14	1.518522
C13	H24	1.090302
C13	H25	1.091898
C13	H26	1.088717
C14	H28	1.089712
C14	H27	1.091362
C14	H29	1.089913
C15	H30	1.088633
C15	H31	1.091241
C15	C16	1.506575
C16	H34	1.090173
C16	H33	1.089426
C16	H32	1.090308

Solvation input


CPCM Dielectric	-0.04020211Eh
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	-1772.20418672	Eh
Nuclear Repulsion	1682.23393296	Eh
Electronic Energy	-3454.43811968	Eh
One Electron Energy	-5785.01513220	Eh
Two Electron Energy	2330.57701251	Eh
Potential Energy	-3539.44621637	Eh
Kinetic Energy	1767.24202965	Eh
Virial Ratio	2.00280785
Dispersion correction	-0.016577060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.02262	-22.84849	0.17413
y	5.86761	-5.83690	0.03070
z	-7.52246	6.08672	-1.43574
μ [Debye]			3.67693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20418672	Eh
Final Single Point Energy	-1772.22076378
CPCM Dielectric	-0.04020211	Eh
Nuclear Repulsion	1682.23393296	Eh
Dispersion correction	-0.016577060	Eh

Report data

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