Fosthiazate_CONF300_octanol

Title:	Fosthiazate_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383299
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_CONF300_octanol
S	1.412885	0.785749	1.240693
S	-3.399764	-0.506191	0.256662
P	0.817660	-0.469693	-0.289911
O	1.198957	-1.838148	0.425384
O	1.365644	-0.241729	-1.649223
O	-1.314416	-1.045573	1.780096
N	-0.890235	-0.419792	-0.387484
C	-1.591158	-0.227377	-1.656485
C	1.358348	2.475344	0.486961
C	-2.968541	0.308406	-1.305805
C	2.542768	2.749745	-0.431029
C	-1.689989	-0.704332	0.688303
C	0.023597	2.804580	-0.156002
C	3.903661	2.589691	0.223358
C	1.378824	-3.069123	-0.308663
C	0.105424	-3.584464	-0.932692
H	-1.668870	-1.178708	-2.186426
H	-1.059773	0.478258	-2.289794
H	1.465910	3.086547	1.388179
H	-2.962176	1.387950	-1.160238
H	-3.698430	0.059851	-2.072698
H	2.473623	2.125145	-1.323068
H	2.430635	3.783126	-0.774790
H	-0.109121	2.289244	-1.107315
H	-0.013416	3.875223	-0.365352
H	-0.815813	2.565117	0.496132
H	3.992150	3.211099	1.116926
H	4.096325	1.557113	0.514938
H	4.696747	2.888402	-0.463140
H	2.157680	-2.930035	-1.060375
H	1.753695	-3.772242	0.433015
H	-0.697524	-3.671701	-0.200007
H	-0.236429	-2.960383	-1.759103
H	0.294465	-4.579157	-1.338592

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	2.067166
S1	C9	1.850896
S2	C12	1.774515
S2	C10	1.814063
P3	O4	1.590504
P3	O5	1.483234
P3	N7	1.711408
O4	C15	1.444464
O6	C12	1.203957
N7	C8	1.462423
N7	C12	1.370360
C8	H18	1.086909
C8	C10	1.518955
C8	H17	1.091745
C9	H19	1.094227
C9	C11	1.523434
C9	C13	1.517682
C10	H20	1.089333
C10	H21	1.087494
C11	H22	1.091164
C11	C14	1.518509
C11	H23	1.094816
C13	H24	1.090037
C13	H25	1.091547
C13	H26	1.089601
C14	H27	1.091990
C14	H29	1.090639
C14	H28	1.090117
C15	H30	1.091345
C15	H31	1.088573
C15	C16	1.508819
C16	H34	1.090828
C16	H32	1.090488
C16	H33	1.090548

Solvation input


CPCM Dielectric	-0.03273784Eh
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	-1772.21009381	Eh
Nuclear Repulsion	1718.04452525	Eh
Electronic Energy	-3490.25461907	Eh
One Electron Energy	-5856.21200517	Eh
Two Electron Energy	2365.95738611	Eh
Potential Energy	-3539.43579440	Eh
Kinetic Energy	1767.22570059	Eh
Virial Ratio	2.00282046
Dispersion correction	-0.018727070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66848	-10.44938	-0.78090
y	8.80587	-7.97333	0.83254
z	-10.58665	8.69536	-1.89129
μ [Debye]			5.61496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21009381	Eh
Final Single Point Energy	-1772.22882088
CPCM Dielectric	-0.03273784	Eh
Nuclear Repulsion	1718.04452525	Eh
Dispersion correction	-0.018727070	Eh

Report data

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