Fosthiazate_CONF444_octanol

Title:	Fosthiazate_CONF444_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383280
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_CONF444_octanol
S	1.306336	0.409337	1.138596
S	-3.680111	-0.281184	0.631582
P	0.397053	-0.429928	-0.523387
O	0.566712	-1.988885	-0.256616
O	0.836558	0.091908	-1.839300
O	-1.443896	-1.141035	1.746876
N	-1.291844	-0.291068	-0.377053
C	-2.083627	0.459557	-1.352151
C	1.734531	2.133793	0.629296
C	-3.522664	0.011760	-1.152795
C	2.961114	2.163951	-0.276616
C	-1.950720	-0.650821	0.770833
C	0.532276	2.901340	0.108871
C	3.491866	3.574489	-0.494193
C	1.870398	-2.612630	-0.263511
C	1.678180	-4.092674	-0.464414
H	-1.754835	0.238203	-2.364626
H	-1.982316	1.532566	-1.175277
H	2.012731	2.553221	1.601287
H	-4.226856	0.777829	-1.471484
H	-3.737090	-0.912947	-1.688549
H	3.744797	1.552747	0.175712
H	2.724398	1.707269	-1.238068
H	0.771898	3.963640	0.042999
H	-0.322433	2.804756	0.777744
H	0.236283	2.572659	-0.887649
H	3.694567	4.078494	0.453291
H	4.427049	3.543494	-1.054758
H	2.796906	4.195231	-1.060729
H	2.483045	-2.190119	-1.062987
H	2.365472	-2.408946	0.687756
H	1.209557	-4.310545	-1.424542
H	2.651881	-4.583350	-0.447672
H	1.070884	-4.529032	0.329356

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	1.848374
S1	P3	2.072040
S2	C12	1.773927
S2	C10	1.815105
P3	O5	1.482263
P3	O4	1.590691
P3	N7	1.700902
O4	C15	1.445234
O6	C12	1.204093
N7	C12	1.371562
N7	C8	1.463275
C8	H18	1.092198
C8	H17	1.087294
C8	C10	1.520228
C9	C11	1.525153
C9	H19	1.094569
C9	C13	1.518350
C10	H21	1.089997
C10	H20	1.088260
C11	H23	1.090405
C11	C14	1.522713
C11	H22	1.091939
C13	H26	1.090273
C13	H24	1.090981
C13	H25	1.089609
C14	H28	1.090762
C14	H29	1.090529
C14	H27	1.092170
C15	H31	1.091556
C15	H30	1.092252
C15	C16	1.505935
C16	H34	1.090545
C16	H32	1.090377
C16	H33	1.090476

Solvation input


CPCM Dielectric	-0.02974055Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.21119414	Eh
Nuclear Repulsion	1683.70676480	Eh
Electronic Energy	-3455.91795894	Eh
One Electron Energy	-5787.76478618	Eh
Two Electron Energy	2331.84682724	Eh
Potential Energy	-3539.43702977	Eh
Kinetic Energy	1767.22583563	Eh
Virial Ratio	2.00282101
Dispersion correction	-0.016458101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.18072	-17.11504	0.06568
y	10.51923	-9.46508	1.05416
z	-8.21858	7.05598	-1.16260
μ [Debye]			3.99248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21119414	Eh
Final Single Point Energy	-1772.22765224
CPCM Dielectric	-0.02974055	Eh
Nuclear Repulsion	1683.7067648	Eh
Dispersion correction	-0.016458101	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License