Fosthiazate_CONF11_water

Title:	Fosthiazate_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383256
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_CONF11_water
S	1.456313	0.224623	1.016394
S	-3.439373	0.813211	0.335013
P	0.389198	-0.829956	-0.402028
O	0.146986	-2.251314	0.261336
O	0.975351	-0.784413	-1.765073
O	-1.669217	-0.511063	1.769953
N	-1.207131	-0.233828	-0.463978
C	-1.651855	0.572108	-1.604688
C	1.851774	1.753620	0.036883
C	-3.154986	0.716503	-1.455070
C	1.473566	2.970792	0.868966
C	-1.959012	-0.092017	0.675962
C	3.314070	1.723707	-0.357764
C	-0.015393	3.099366	1.142276
C	1.180773	-3.028591	0.909642
C	2.357085	-3.330349	0.016100
H	-1.412632	0.074167	-2.539923
H	-1.165095	1.548571	-1.588309
H	1.231722	1.739243	-0.861145
H	-3.516223	1.619288	-1.940902
H	-3.688240	-0.143310	-1.856457
H	2.036180	2.969330	1.806775
H	1.816827	3.846365	0.310293
H	3.551960	2.611704	-0.946121
H	3.543287	0.847368	-0.962589
H	3.964761	1.716690	0.517398
H	-0.386996	2.286439	1.767168
H	-0.231907	4.034429	1.659819
H	-0.588738	3.096779	0.212829
H	1.496064	-2.514473	1.819521
H	0.678820	-3.946214	1.208560
H	3.025413	-4.009081	0.547376
H	2.045833	-3.820941	-0.906109
H	2.931293	-2.437776	-0.233783

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	1.858403
S1	P3	2.064653
S2	C10	1.815110
S2	C12	1.768376
P3	O5	1.484433
P3	O4	1.587129
P3	N7	1.705131
O4	C15	1.446781
O6	C12	1.206813
N7	C8	1.465787
N7	C12	1.372916
C8	H18	1.091184
C8	C10	1.517445
C8	H17	1.086203
C9	C11	1.522140
C9	C13	1.514909
C9	H19	1.091387
C10	H20	1.086989
C10	H21	1.088462
C11	H23	1.093879
C11	H22	1.093628
C11	C14	1.519286
C13	H26	1.090576
C13	H24	1.091464
C13	H25	1.089185
C14	H28	1.090446
C14	H27	1.090610
C14	H29	1.092064
C15	H30	1.091607
C15	C16	1.507709
C15	H31	1.087815
C16	H32	1.090685
C16	H34	1.090341
C16	H33	1.089967

Solvation input


CPCM Dielectric	-0.03970237Eh
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	-1772.20470235	Eh
Nuclear Repulsion	1719.89321856	Eh
Electronic Energy	-3492.09792090	Eh
One Electron Energy	-5860.10368733	Eh
Two Electron Energy	2368.00576642	Eh
Potential Energy	-3539.44864372	Eh
Kinetic Energy	1767.24394137	Eh
Virial Ratio	2.00280706
Dispersion correction	-0.018188862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26048	-15.01268	0.24781
y	9.03440	-7.80784	1.22656
z	-3.20135	2.09335	-1.10801
μ [Debye]			4.24833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20470235	Eh
Final Single Point Energy	-1772.22289121
CPCM Dielectric	-0.03970237	Eh
Nuclear Repulsion	1719.89321856	Eh
Dispersion correction	-0.018188862	Eh

Report data

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