Fosthiazate_CONF303_water

Title:	Fosthiazate_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383245
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_CONF303_water
S	0.801591	1.444535	0.701738
S	-3.468804	-1.157329	0.792916
P	0.454320	-0.181262	-0.504188
O	1.251159	-1.371149	0.195585
O	0.731405	-0.010643	-1.953740
O	-1.087480	-1.167380	1.924702
N	-1.209256	-0.459406	-0.257964
C	-2.148406	-0.431687	-1.383128
C	2.559286	1.841201	0.248944
C	-3.525505	-0.245749	-0.775439
C	2.672871	3.353093	0.094268
C	-1.719491	-0.931563	0.923524
C	3.499841	1.283995	1.298682
C	1.901070	3.923338	-1.082951
C	1.544819	-2.598162	-0.517574
C	0.310536	-3.398178	-0.855136
H	-2.087909	-1.368966	-1.937430
H	-1.917898	0.390145	-2.055438
H	2.756561	1.373555	-0.717862
H	-3.741076	0.801503	-0.571496
H	-4.302247	-0.651745	-1.418156
H	2.371611	3.843066	1.024750
H	3.737052	3.572683	-0.031083
H	3.402027	0.203616	1.393998
H	3.317552	1.732522	2.275810
H	4.531578	1.502603	1.015961
H	2.213332	3.458460	-2.019463
H	0.826590	3.771445	-0.979376
H	2.074222	4.995801	-1.172577
H	2.120838	-2.363955	-1.413611
H	2.190896	-3.153300	0.159279
H	-0.311098	-2.911011	-1.607230
H	0.623100	-4.357155	-1.269116
H	-0.294567	-3.597833	0.029148

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	2.053794
S1	C9	1.857918
S2	C12	1.768651
S2	C10	1.814919
P3	N7	1.704546
P3	O5	1.485627
P3	O4	1.593884
O4	C15	1.449273
O6	C12	1.207230
N7	C8	1.465867
N7	C12	1.370834
C8	H18	1.086528
C8	C10	1.516661
C8	H17	1.090597
C9	C11	1.524022
C9	C13	1.515609
C9	H19	1.091936
C10	H21	1.086851
C10	H20	1.088485
C11	H23	1.093807
C11	H22	1.093905
C11	C14	1.518783
C13	H25	1.090498
C13	H26	1.091880
C13	H24	1.088977
C14	H28	1.090095
C14	H29	1.090042
C14	H27	1.091180
C15	H31	1.087991
C15	H30	1.090657
C15	C16	1.509115
C16	H34	1.089940
C16	H33	1.090281
C16	H32	1.090599

Solvation input


CPCM Dielectric	-0.04005563Eh
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	-1772.20423973	Eh
Nuclear Repulsion	1690.67443050	Eh
Electronic Energy	-3462.87867022	Eh
One Electron Energy	-5801.85590193	Eh
Two Electron Energy	2338.97723171	Eh
Potential Energy	-3539.44671376	Eh
Kinetic Energy	1767.24247404	Eh
Virial Ratio	2.00280763
Dispersion correction	-0.017009264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.83558	-15.93839	-0.10281
y	7.06175	-6.92642	0.13533
z	-8.16304	6.63829	-1.52475
μ [Debye]			3.89960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20423973	Eh
Final Single Point Energy	-1772.22124899
CPCM Dielectric	-0.04005563	Eh
Nuclear Repulsion	1690.6744305	Eh
Dispersion correction	-0.017009264	Eh

Report data

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