Fosthiazate_CONF375_octanol

Title:	Fosthiazate_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383292
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_CONF375_octanol
S	1.815097	0.461657	0.948842
S	-3.190043	-0.222879	0.748834
P	0.849342	-0.673156	-0.485174
O	1.153949	-2.115802	0.106968
O	1.221278	-0.418568	-1.897851
O	-0.965377	-1.095050	1.875010
N	-0.833190	-0.416274	-0.310261
C	-1.699514	-0.072337	-1.436691
C	2.089335	2.040448	0.021642
C	-2.915224	0.614313	-0.837766
C	0.789140	2.806297	-0.188719
C	-1.474129	-0.654472	0.875879
C	3.114738	2.810922	0.839250
C	0.985343	4.102137	-0.964473
C	1.055247	-3.319045	-0.688482
C	-0.355518	-3.645276	-1.111977
H	-1.989470	-0.978119	-1.972962
H	-1.188422	0.592151	-2.128646
H	2.526744	1.769327	-0.940593
H	-2.737425	1.674210	-0.659082
H	-3.788720	0.504598	-1.476406
H	0.081510	2.182186	-0.738006
H	0.331160	3.013935	0.781959
H	3.409517	3.715052	0.306143
H	4.019848	2.227251	1.007143
H	2.714322	3.111322	1.809179
H	1.565250	4.837547	-0.406611
H	1.494331	3.924922	-1.914050
H	0.020327	4.556926	-1.191051
H	1.715899	-3.232680	-1.552826
H	1.451892	-4.100485	-0.042605
H	-0.741385	-2.947403	-1.856132
H	-0.358991	-4.635983	-1.568905
H	-1.038013	-3.669584	-0.261784

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	1.851347
S1	P3	2.068063
S2	C10	1.814860
S2	C12	1.773915
P3	O4	1.588913
P3	O5	1.482838
P3	N7	1.710993
O4	C15	1.445779
O6	C12	1.204658
N7	C12	1.369113
N7	C8	1.462072
C8	C10	1.519260
C8	H18	1.086996
C8	H17	1.091834
C9	C11	1.523576
C9	C13	1.521041
C9	H19	1.091205
C10	H20	1.089460
C10	H21	1.087609
C11	C14	1.522988
C11	H22	1.091774
C11	H23	1.093195
C13	H24	1.090206
C13	H25	1.089993
C13	H26	1.091483
C14	H28	1.091866
C14	H27	1.090106
C14	H29	1.090608
C15	H30	1.091334
C15	H31	1.088638
C15	C16	1.508653
C16	H33	1.091007
C16	H32	1.090728
C16	H34	1.090513

Solvation input


CPCM Dielectric	-0.03276125Eh
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	-1772.21088299	Eh
Nuclear Repulsion	1705.40252847	Eh
Electronic Energy	-3477.61341146	Eh
One Electron Energy	-5830.80149510	Eh
Two Electron Energy	2353.18808364	Eh
Potential Energy	-3539.43243168	Eh
Kinetic Energy	1767.22154869	Eh
Virial Ratio	2.00282326
Dispersion correction	-0.017897430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20827	-6.12149	-0.91322
y	12.77080	-11.85335	0.91745
z	-10.58920	8.78135	-1.80785
μ [Debye]			5.65172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21088299	Eh
Final Single Point Energy	-1772.22878042
CPCM Dielectric	-0.03276125	Eh
Nuclear Repulsion	1705.40252847	Eh
Dispersion correction	-0.017897430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License