Fosthiazate_CONF309_water

Title:	Fosthiazate_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383243
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_CONF309_water
S	1.423748	1.150146	-1.033125
S	-3.318114	0.070911	0.839679
P	0.503543	-0.680495	-0.924226
O	1.220736	-1.414374	0.280907
O	0.522801	-1.345600	-2.251617
O	-1.094380	-0.906623	1.825570
N	-1.112643	-0.407911	-0.433400
C	-2.061754	-0.011369	-1.480716
C	1.200533	1.853063	0.671792
C	-3.151816	0.802978	-0.807818
C	2.560187	2.299061	1.192898
C	-1.639438	-0.495751	0.829839
C	0.181566	2.973527	0.609142
C	3.534363	1.159389	1.436208
C	1.031113	-2.833334	0.534662
C	2.245164	-3.600156	0.079497
H	-2.474768	-0.901623	-1.955014
H	-1.565938	0.588323	-2.242802
H	0.829087	1.056863	1.317694
H	-2.878656	1.852651	-0.710666
H	-4.090901	0.728193	-1.350741
H	2.994009	3.037461	0.512703
H	2.375180	2.825392	2.133725
H	0.030118	3.384849	1.609182
H	-0.782842	2.618216	0.243985
H	0.516228	3.783766	-0.039658
H	4.466317	1.534341	1.858468
H	3.122646	0.432467	2.138195
H	3.780775	0.630356	0.515450
H	0.883684	-2.924732	1.609106
H	0.126467	-3.195650	0.041696
H	2.387151	-3.528015	-0.998813
H	3.148791	-3.247470	0.578094
H	2.114889	-4.652993	0.332157

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	C9	1.857595
S1	P3	2.051800
S2	C10	1.810476
S2	C12	1.771766
P3	N7	1.710926
P3	O5	1.484824
P3	O4	1.582811
O4	C15	1.453890
O6	C12	1.207222
N7	C12	1.371496
N7	C8	1.467967
C8	H17	1.089996
C8	H18	1.089146
C8	C10	1.517955
C9	H19	1.090457
C9	C11	1.522867
C9	C13	1.515803
C10	H20	1.088976
C10	H21	1.087308
C11	C14	1.518905
C11	H23	1.093804
C11	H22	1.093664
C13	H26	1.090609
C13	H24	1.091880
C13	H25	1.090719
C14	H29	1.090133
C14	H27	1.089693
C14	H28	1.091198
C15	H30	1.088356
C15	C16	1.506357
C15	H31	1.092096
C16	H32	1.090008
C16	H34	1.090539
C16	H33	1.090655

Solvation input


CPCM Dielectric	-0.03772698Eh
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	-1772.20394481	Eh
Nuclear Repulsion	1712.47516268	Eh
Electronic Energy	-3484.67910749	Eh
One Electron Energy	-5844.62499372	Eh
Two Electron Energy	2359.94588623	Eh
Potential Energy	-3539.41440952	Eh
Kinetic Energy	1767.21046471	Eh
Virial Ratio	2.00282563
Dispersion correction	-0.018650846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.00945	-13.91992	-0.91047
y	5.21850	-3.87953	1.33897
z	6.11697	-5.85258	0.26439
μ [Debye]			4.17018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20394481	Eh
Final Single Point Energy	-1772.22259566
CPCM Dielectric	-0.03772698	Eh
Nuclear Repulsion	1712.47516268	Eh
Dispersion correction	-0.018650846	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License