Fosthiazate_CONF364_octanol

Title:	Fosthiazate_CONF364_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383294
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_CONF364_octanol
S	0.682755	1.396380	0.728172
S	-3.545405	-1.235783	0.619944
P	0.428727	-0.239194	-0.507610
O	1.213443	-1.405594	0.242437
O	0.775267	-0.047589	-1.937216
O	-1.222377	-1.109129	1.874996
N	-1.237500	-0.580350	-0.354791
C	-2.116307	-0.614194	-1.523501
C	2.164667	2.195851	-0.047537
C	-3.526257	-0.411937	-0.998039
C	2.171256	3.630178	0.478576
C	-1.804603	-0.965816	0.830285
C	3.432300	1.426972	0.265446
C	3.271570	4.474644	-0.148542
C	1.527287	-2.657720	-0.406961
C	0.311545	-3.500442	-0.707974
H	-2.023349	-1.577090	-2.029045
H	-1.854488	0.174132	-2.224546
H	1.984292	2.211916	-1.123493
H	-3.762477	0.643009	-0.865379
H	-4.265206	-0.861016	-1.657317
H	1.204294	4.092422	0.267250
H	2.287140	3.624110	1.566383
H	3.623434	1.398149	1.338994
H	4.288637	1.899010	-0.218760
H	3.390445	0.401534	-0.099518
H	3.170501	5.514914	0.162662
H	4.267463	4.144539	0.146572
H	3.219399	4.451207	-1.238668
H	2.103106	-2.460680	-1.312958
H	2.181705	-3.169014	0.297153
H	-0.306769	-3.076144	-1.499741
H	0.646746	-4.479303	-1.053202
H	-0.303209	-3.654199	0.179021

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	2.065621
S1	C9	1.853899
S2	C12	1.774124
S2	C10	1.815753
P3	N7	1.707646
P3	O5	1.483434
P3	O4	1.593373
O4	C15	1.445004
O6	C12	1.204553
N7	C8	1.462645
N7	C12	1.369158
C8	H18	1.086955
C8	C10	1.518215
C8	H17	1.091506
C9	H19	1.091089
C9	C11	1.527787
C9	C13	1.515265
C10	H21	1.087366
C10	H20	1.089178
C11	H22	1.092403
C11	H23	1.093979
C11	C14	1.522199
C13	H24	1.090811
C13	H26	1.089254
C13	H25	1.091141
C14	H28	1.089892
C14	H29	1.091625
C14	H27	1.090516
C15	H30	1.091432
C15	H31	1.088789
C15	C16	1.509575
C16	H34	1.090103
C16	H33	1.090739
C16	H32	1.090521

Solvation input


CPCM Dielectric	-0.03161678Eh
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	-1772.21062952	Eh
Nuclear Repulsion	1677.04637962	Eh
Electronic Energy	-3449.25700914	Eh
One Electron Energy	-5774.36667952	Eh
Two Electron Energy	2325.10967038	Eh
Potential Energy	-3539.43810060	Eh
Kinetic Energy	1767.22747108	Eh
Virial Ratio	2.00281976
Dispersion correction	-0.016698773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.23405	-18.37712	-0.14307
y	8.81898	-8.68023	0.13875
z	-7.74125	6.06076	-1.68048
μ [Debye]			4.30139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21062952	Eh
Final Single Point Energy	-1772.22732829
CPCM Dielectric	-0.03161678	Eh
Nuclear Repulsion	1677.04637962	Eh
Dispersion correction	-0.016698773	Eh

Report data

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