Fosthiazate_CONF430_octanol

Title:	Fosthiazate_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383282
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_CONF430_octanol
S	1.942114	0.422615	0.763082
S	-3.131497	-0.014541	0.682934
P	0.874009	-0.780674	-0.524400
O	1.137901	-2.169127	0.197890
O	1.209420	-0.686589	-1.965308
O	-0.988884	-1.007750	1.862171
N	-0.785543	-0.412956	-0.345933
C	-1.616510	-0.040226	-1.490735
C	1.709077	2.060508	-0.074757
C	-2.789270	0.745082	-0.928724
C	0.522700	2.800267	0.531679
C	-1.452069	-0.566033	0.842460
C	3.024450	2.809209	0.052952
C	0.158939	4.059021	-0.243947
C	1.007250	-3.428451	-0.499809
C	-0.419803	-3.753944	-0.866457
H	-1.960392	-0.938252	-2.007568
H	-1.054388	0.570934	-2.191859
H	1.520937	1.855584	-1.131066
H	-2.544291	1.797373	-0.787632
H	-3.662739	0.668913	-1.572393
H	-0.346552	2.140814	0.551725
H	0.746118	3.049055	1.572794
H	3.842891	2.259425	-0.409846
H	3.282889	2.993693	1.097008
H	2.955267	3.775944	-0.446141
H	0.952286	4.806990	-0.223526
H	-0.057231	3.830154	-1.289547
H	-0.732023	4.522339	0.181157
H	1.649495	-3.421634	-1.381944
H	1.403828	-4.165097	0.195583
H	-0.812631	-3.093031	-1.640527
H	-0.455018	-4.770076	-1.262157
H	-1.079014	-3.712159	0.001149

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	1.854447
S1	P3	2.060670
S2	C10	1.814273
S2	C12	1.774844
P3	O5	1.482420
P3	O4	1.587181
P3	N7	1.709146
O4	C15	1.445597
O6	C12	1.203937
N7	C8	1.462876
N7	C12	1.371119
C8	H18	1.086772
C8	C10	1.519188
C8	H17	1.091706
C9	C13	1.518904
C9	C11	1.523975
C9	H19	1.092327
C10	H20	1.089605
C10	H21	1.087685
C11	C14	1.522623
C11	H23	1.093495
C11	H22	1.091274
C13	H25	1.091274
C13	H26	1.090164
C13	H24	1.089169
C14	H27	1.090538
C14	H29	1.090500
C14	H28	1.091966
C15	H31	1.087884
C15	H30	1.091186
C15	C16	1.508926
C16	H33	1.091028
C16	H32	1.091011
C16	H34	1.090434

Solvation input


CPCM Dielectric	-0.03376262Eh
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	-1772.21176908	Eh
Nuclear Repulsion	1714.27796829	Eh
Electronic Energy	-3486.48973737	Eh
One Electron Energy	-5848.29511471	Eh
Two Electron Energy	2361.80537733	Eh
Potential Energy	-3539.44728864	Eh
Kinetic Energy	1767.23551956	Eh
Virial Ratio	2.00281584
Dispersion correction	-0.018705836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40603	-3.48372	-1.07769
y	12.61738	-11.58217	1.03521
z	-8.74027	7.06721	-1.67306
μ [Debye]			5.70191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21176908	Eh
Final Single Point Energy	-1772.23047492
CPCM Dielectric	-0.03376262	Eh
Nuclear Repulsion	1714.27796829	Eh
Dispersion correction	-0.018705836	Eh

Report data

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