Fosthiazate_CONF285_octanol

Title:	Fosthiazate_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383303
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_CONF285_octanol
S	0.722465	1.384140	0.750289
S	-3.578284	-1.082033	0.646627
P	0.421111	-0.237874	-0.494561
O	1.153966	-1.440367	0.248521
O	0.783986	-0.033219	-1.918132
O	-1.255435	-0.999218	1.896169
N	-1.248698	-0.558290	-0.355175
C	-2.182381	-0.170755	-1.412503
C	2.199477	2.168047	-0.048417
C	-3.448725	-0.971327	-1.160247
C	2.253837	3.594348	0.497097
C	-1.830522	-0.883596	0.843863
C	3.456464	1.365714	0.223051
C	3.330850	4.432641	-0.176971
C	1.452265	-2.684077	-0.428704
C	0.223988	-3.492327	-0.769879
H	-1.772082	-0.404355	-2.391200
H	-2.381318	0.901892	-1.361132
H	1.993543	2.204357	-1.119255
H	-4.323471	-0.469051	-1.567059
H	-3.386582	-1.973835	-1.581231
H	1.284620	4.074582	0.343000
H	2.426189	3.570681	1.577013
H	3.663319	1.304168	1.292243
H	4.315278	1.832141	-0.261839
H	3.388184	0.351057	-0.167601
H	3.279014	5.463964	0.172519
H	4.335975	4.068941	0.037113
H	3.202950	4.446556	-1.260691
H	2.046909	-2.475315	-1.319289
H	2.084501	-3.224853	0.272831
H	-0.373548	-3.031951	-1.556803
H	0.544275	-4.468976	-1.135638
H	-0.407323	-3.655576	0.104009

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	2.066735
S1	C9	1.853107
S2	C12	1.770014
S2	C10	1.814893
P3	O4	1.592243
P3	N7	1.705977
P3	O5	1.483279
O4	C15	1.447215
O6	C12	1.204758
N7	C12	1.371873
N7	C8	1.462836
C8	H18	1.092148
C8	H17	1.086629
C8	C10	1.519268
C9	H19	1.091064
C9	C13	1.515734
C9	C11	1.528030
C10	H21	1.089087
C10	H20	1.087639
C11	H23	1.093839
C11	H22	1.092590
C11	C14	1.522189
C13	H24	1.090756
C13	H26	1.089403
C13	H25	1.090978
C14	H27	1.090164
C14	H28	1.090131
C14	H29	1.091330
C15	H30	1.091020
C15	H31	1.088261
C15	C16	1.509415
C16	H34	1.090360
C16	H32	1.090066
C16	H33	1.090966

Solvation input


CPCM Dielectric	-0.03119040Eh
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	-1772.21169254	Eh
Nuclear Repulsion	1677.55114076	Eh
Electronic Energy	-3449.76283329	Eh
One Electron Energy	-5775.40655075	Eh
Two Electron Energy	2325.64371746	Eh
Potential Energy	-3539.43953764	Eh
Kinetic Energy	1767.22784511	Eh
Virial Ratio	2.00282015
Dispersion correction	-0.016662089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.36930	-18.53634	-0.16704
y	7.93448	-7.98593	-0.05145
z	-8.28015	6.53371	-1.74644
μ [Debye]			4.46127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21169254	Eh
Final Single Point Energy	-1772.22835462
CPCM Dielectric	-0.0311904	Eh
Nuclear Repulsion	1677.55114076	Eh
Dispersion correction	-0.016662089	Eh

Report data

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