Fosthiazate_CONF409_water

Title:	Fosthiazate_CONF409_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383230
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_CONF409_water
S	1.983854	0.415531	0.762277
S	-3.129437	0.057543	0.722091
P	0.855004	-0.733642	-0.522880
O	1.066173	-2.139615	0.180365
O	1.192387	-0.621671	-1.964215
O	-0.950747	-0.848932	1.902558
N	-0.800731	-0.352957	-0.335471
C	-1.551603	0.341377	-1.382963
C	1.801262	2.070447	-0.056215
C	-3.017484	0.081825	-1.089593
C	0.678408	2.863550	0.601917
C	-1.442205	-0.461214	0.870252
C	3.157429	2.750154	0.032579
C	0.343697	4.138779	-0.158945
C	0.833554	-3.387358	-0.520186
C	-0.618085	-3.617342	-0.860989
H	-1.288403	-0.043911	-2.363848
H	-1.331630	1.410575	-1.353954
H	1.563609	1.887416	-1.106525
H	-3.650254	0.867203	-1.495009
H	-3.344824	-0.879904	-1.481312
H	-0.221162	2.248661	0.665153
H	0.963300	3.100628	1.630459
H	3.927672	2.169265	-0.472389
H	3.463022	2.898247	1.069564
H	3.117820	3.729810	-0.443676
H	1.185861	4.829353	-0.204576
H	0.037740	3.916962	-1.182909
H	-0.480164	4.664048	0.324256
H	1.458244	-3.417456	-1.413701
H	1.193859	-4.150606	0.165914
H	-0.984192	-2.924386	-1.618869
H	-0.719728	-4.624647	-1.265897
H	-1.255655	-3.545223	0.020190

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	1.855267
S1	P3	2.060711
S2	C10	1.815302
S2	C12	1.771387
P3	O5	1.484524
P3	O4	1.586161
P3	N7	1.709240
O4	C15	1.449740
O6	C12	1.207275
N7	C12	1.370028
N7	C8	1.463949
C8	H17	1.086212
C8	C10	1.517314
C8	H18	1.091977
C9	C13	1.519564
C9	C11	1.524123
C9	H19	1.092305
C10	H20	1.087004
C10	H21	1.088815
C11	C14	1.522219
C11	H23	1.093283
C11	H22	1.091473
C13	H25	1.091172
C13	H26	1.090006
C13	H24	1.088898
C14	H27	1.090053
C14	H29	1.090017
C14	H28	1.091474
C15	H31	1.087704
C15	H30	1.090648
C15	C16	1.508740
C16	H33	1.090388
C16	H32	1.090231
C16	H34	1.090034

Solvation input


CPCM Dielectric	-0.04192786Eh
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	-1772.20449863	Eh
Nuclear Repulsion	1712.81857435	Eh
Electronic Energy	-3485.02307299	Eh
One Electron Energy	-5845.54849049	Eh
Two Electron Energy	2360.52541751	Eh
Potential Energy	-3539.44077507	Eh
Kinetic Energy	1767.23627644	Eh
Virial Ratio	2.00281129
Dispersion correction	-0.018565426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39274	-3.71305	-1.32031
y	12.00677	-11.13597	0.87080
z	-8.72913	6.90443	-1.82469
μ [Debye]			6.13781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20449863	Eh
Final Single Point Energy	-1772.22306406
CPCM Dielectric	-0.04192786	Eh
Nuclear Repulsion	1712.81857435	Eh
Dispersion correction	-0.018565426	Eh

Report data

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