Fosthiazate_CONF560_water

Title:	Fosthiazate_CONF560_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383209
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_CONF560_water
S	0.962461	0.800580	0.913616
S	-3.792765	-0.524689	0.564151
P	0.258492	-0.401552	-0.625798
O	0.589994	-1.905392	-0.225768
O	0.677489	0.050127	-1.976882
O	-1.461537	-0.978373	1.724029
N	-1.437918	-0.455794	-0.502960
C	-2.302986	0.121342	-1.534004
C	2.021907	2.004766	-0.011856
C	-3.693812	-0.417695	-1.246676
C	2.064916	3.267070	0.846722
C	-2.041353	-0.698787	0.700729
C	3.385754	1.405116	-0.288660
C	2.821352	4.401301	0.168649
C	1.953968	-2.366660	-0.096633
C	1.920961	-3.848184	0.170792
H	-1.976406	-0.184576	-2.523970
H	-2.285224	1.210359	-1.474684
H	1.509485	2.234503	-0.945746
H	-4.464333	0.249788	-1.623700
H	-3.840592	-1.409277	-1.671572
H	1.042421	3.592819	1.049007
H	2.523441	3.044264	1.814651
H	4.001831	2.107239	-0.852613
H	3.312280	0.494564	-0.882031
H	3.907486	1.167039	0.638703
H	2.411343	4.613338	-0.820889
H	2.742951	5.313684	0.760412
H	3.881763	4.179753	0.051061
H	2.499139	-2.150844	-1.017478
H	2.437733	-1.829416	0.721890
H	2.943220	-4.215149	0.260241
H	1.401098	-4.077100	1.100743
H	1.441403	-4.391380	-0.643200

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	2.076172
S1	C9	1.851753
S2	C10	1.816682
S2	C12	1.765335
P3	O5	1.484924
P3	O4	1.591054
P3	N7	1.701716
O4	C15	1.445638
O6	C12	1.208924
N7	C12	1.368228
N7	C8	1.464404
C8	C10	1.519051
C8	H18	1.090776
C8	H17	1.086404
C9	H19	1.089727
C9	C11	1.527225
C9	C13	1.515348
C10	H20	1.086915
C10	H21	1.088722
C11	C14	1.522648
C11	H23	1.093972
C11	H22	1.092029
C13	H25	1.089308
C13	H26	1.090361
C13	H24	1.091133
C14	H28	1.090309
C14	H29	1.089671
C14	H27	1.091903
C15	C16	1.505828
C15	H30	1.091670
C15	H31	1.092080
C16	H32	1.089806
C16	H34	1.089780
C16	H33	1.089710

Solvation input


CPCM Dielectric	-0.03654974Eh
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	-1772.20540649	Eh
Nuclear Repulsion	1663.68537489	Eh
Electronic Energy	-3435.89078138	Eh
One Electron Energy	-5747.88394378	Eh
Two Electron Energy	2311.99316240	Eh
Potential Energy	-3539.44224129	Eh
Kinetic Energy	1767.23683479	Eh
Virial Ratio	2.00281149
Dispersion correction	-0.015331194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.36596	-22.12019	0.24576
y	9.57437	-8.90117	0.67319
z	-4.70855	3.35813	-1.35042
μ [Debye]			3.88590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20540649	Eh
Final Single Point Energy	-1772.22073769
CPCM Dielectric	-0.03654974	Eh
Nuclear Repulsion	1663.68537489	Eh
Dispersion correction	-0.015331194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License