Fosthiazate_CONF568_octanol

Title:	Fosthiazate_CONF568_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383260
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_CONF568_octanol
S	0.752693	1.312380	0.925072
S	-3.720322	-0.880072	0.728367
P	0.284063	-0.128314	-0.472219
O	0.978449	-1.434237	0.109180
O	0.600057	0.192407	-1.884912
O	-1.360543	-1.108274	1.883411
N	-1.392684	-0.371937	-0.294472
C	-2.338463	0.170699	-1.271535
C	2.518584	1.649340	0.453406
C	-3.637953	-0.586028	-1.060673
C	2.576431	2.774175	-0.571409
C	-1.956066	-0.814182	0.879928
C	3.262993	1.954660	1.741951
C	3.990403	3.048646	-1.065658
C	0.954445	-2.673438	-0.640301
C	2.361955	-3.075204	-0.995611
H	-1.971682	0.019832	-2.283025
H	-2.477477	1.240328	-1.103489
H	2.921993	0.730240	0.021858
H	-4.495625	-0.000982	-1.384533
H	-3.641176	-1.541810	-1.582969
H	1.945605	2.513437	-1.422263
H	2.151612	3.681572	-0.133346
H	3.172381	1.140181	2.459812
H	2.897261	2.869479	2.212014
H	4.325062	2.089621	1.534338
H	3.973104	3.780503	-1.873999
H	4.634930	3.448217	-0.282334
H	4.459631	2.142890	-1.454839
H	0.478531	-3.411773	0.004886
H	0.342226	-2.576265	-1.539496
H	2.826479	-2.348017	-1.662326
H	2.983305	-3.181297	-0.105835
H	2.345106	-4.038172	-1.507324

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	2.060979
S1	C9	1.858597
S2	C10	1.814913
S2	C12	1.771980
P3	N7	1.703651
P3	O5	1.482706
P3	O4	1.589224
O4	C15	1.448419
O6	C12	1.203377
N7	C8	1.464105
N7	C12	1.375571
C8	C10	1.518477
C8	H18	1.091637
C8	H17	1.086463
C9	H19	1.092574
C9	C13	1.519116
C9	C11	1.522776
C10	H20	1.087550
C10	H21	1.089184
C11	H22	1.090815
C11	H23	1.093499
C11	C14	1.522804
C13	H26	1.090554
C13	H24	1.089454
C13	H25	1.091610
C14	H29	1.091802
C14	H27	1.090564
C14	H28	1.090261
C15	H30	1.089908
C15	H31	1.092157
C15	C16	1.506236
C16	H32	1.090455
C16	H34	1.090615
C16	H33	1.090428

Solvation input


CPCM Dielectric	-0.03140463Eh
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	-1772.21220776	Eh
Nuclear Repulsion	1667.50507647	Eh
Electronic Energy	-3439.71728423	Eh
One Electron Energy	-5755.32331207	Eh
Two Electron Energy	2315.60602783	Eh
Potential Energy	-3539.44351836	Eh
Kinetic Energy	1767.23131060	Eh
Virial Ratio	2.00281847
Dispersion correction	-0.015812391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.04493	-24.15591	-0.11098
y	6.04310	-6.12795	-0.08485
z	-8.84531	7.33026	-1.51505
μ [Debye]			3.86729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21220776	Eh
Final Single Point Energy	-1772.22802016
CPCM Dielectric	-0.03140463	Eh
Nuclear Repulsion	1667.50507647	Eh
Dispersion correction	-0.015812391	Eh

Report data

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